Axially deformed solution of the Skyrme-Hartree-Fock-Bogolyubov equations using the transformed harmonic oscillator basis (III) HFBTHO (v3.00): A new version of the program

NASA Astrophysics Data System (ADS)

Perez, R. Navarro; Schunck, N.; Lasseri, R.-D.; Zhang, C.; Sarich, J.

2017-11-01

We describe the new version 3.00 of the code HFBTHO that solves the nuclear Hartree-Fock (HF) or Hartree-Fock-Bogolyubov (HFB) problem by using the cylindrical transformed deformed harmonic oscillator basis. In the new version, we have implemented the following features: (i) the full Gogny force in both particle-hole and particle-particle channels, (ii) the calculation of the nuclear collective inertia at the perturbative cranking approximation, (iii) the calculation of fission fragment charge, mass and deformations based on the determination of the neck, (iv) the regularization of zero-range pairing forces, (v) the calculation of localization functions, (vi) a MPI interface for large-scale mass table calculations. Program Files doi:http://dx.doi.org/10.17632/c5g2f92by3.1 Licensing provisions: GPL v3 Programming language: FORTRAN-95 Journal reference of previous version: M.V. Stoitsov, N. Schunck, M. Kortelainen, N. Michel, H. Nam, E. Olsen, J. Sarich, and S. Wild, Comput. Phys. Commun. 184 (2013). Does the new version supersede the previous one: Yes Summary of revisions: 1. the Gogny force in both particle-hole and particle-particle channels was implemented; 2. the nuclear collective inertia at the perturbative cranking approximation was implemented; 3. fission fragment charge, mass and deformations were implemented based on the determination of the position of the neck between nascent fragments; 4. the regularization method of zero-range pairing forces was implemented; 5. the localization functions of the HFB solution were implemented; 6. a MPI interface for large-scale mass table calculations was implemented. Nature of problem:HFBTHO is a physics computer code that is used to model the structure of the nucleus. It is an implementation of the energy density functional (EDF) approach to atomic nuclei, where the energy of the nucleus is obtained by integration over space of some phenomenological energy density, which is itself a functional of the neutron and proton intrinsic densities. In the present version of HFBTHO, the energy density derives either from the zero-range Skyrme or the finite-range Gogny effective two-body interaction between nucleons. Nuclear super-fluidity is treated at the Hartree-Fock-Bogolyubov (HFB) approximation. Constraints on the nuclear shape allows probing the potential energy surface of the nucleus as needed e.g., for the description of shape isomers or fission. The implementation of a local scale transformation of the single-particle basis in which the HFB solutions are expanded provide a tool to properly compute the structure of weakly-bound nuclei. Solution method: The program uses the axial Transformed Harmonic Oscillator (THO) single-particle basis to expand quasiparticle wave functions. It iteratively diagonalizes the Hartree-Fock-Bogolyubov Hamiltonian based on generalized Skyrme-like energy densities and zero-range pairing interactions or the finite-range Gogny force until a self-consistent solution is found. A previous version of the program was presented in M.V. Stoitsov, N. Schunck, M. Kortelainen, N. Michel, H. Nam, E. Olsen, J. Sarich, and S. Wild, Comput. Phys. Commun. 184 (2013) 1592-1604 with much of the formalism presented in the original paper M.V. Stoitsov, J. Dobaczewski, W. Nazarewicz, P. Ring, Comput. Phys. Commun. 167 (2005) 43-63. Additional comments: The user must have access to (i) the LAPACK subroutines DSYEEVR, DSYEVD, DSYTRF and DSYTRI, and their dependencies, which compute eigenvalues and eigenfunctions of real symmetric matrices, (ii) the LAPACK subroutines DGETRI and DGETRF, which invert arbitrary real matrices, and (iii) the BLAS routines DCOPY, DSCAL, DGEMM and DGEMV for double-precision linear algebra (or provide another set of subroutines that can perform such tasks). The BLAS and LAPACK subroutines can be obtained from the Netlib Repository at the University of Tennessee, Knoxville: http://netlib2.cs.utk.edu/.

Automatic computation of the travelling wave solutions to nonlinear PDEs

NASA Astrophysics Data System (ADS)

Liang, Songxin; Jeffrey, David J.

2008-05-01

Various extensions of the tanh-function method and their implementations for finding explicit travelling wave solutions to nonlinear partial differential equations (PDEs) have been reported in the literature. However, some solutions are often missed by these packages. In this paper, a new algorithm and its implementation called TWS for solving single nonlinear PDEs are presented. TWS is implemented in MAPLE 10. It turns out that, for PDEs whose balancing numbers are not positive integers, TWS works much better than existing packages. Furthermore, TWS obtains more solutions than existing packages for most cases. Program summaryProgram title:TWS Catalogue identifier:AEAM_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEAM_v1_0.html Program obtainable from:CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions:Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.:1250 No. of bytes in distributed program, including test data, etc.:78 101 Distribution format:tar.gz Programming language:Maple 10 Computer:A laptop with 1.6 GHz Pentium CPU Operating system:Windows XP Professional RAM:760 Mbytes Classification:5 Nature of problem:Finding the travelling wave solutions to single nonlinear PDEs. Solution method:Based on tanh-function method. Restrictions:The current version of this package can only deal with single autonomous PDEs or ODEs, not systems of PDEs or ODEs. However, the PDEs can have any finite number of independent space variables in addition to time t. Unusual features:For PDEs whose balancing numbers are not positive integers, TWS works much better than existing packages. Furthermore, TWS obtains more solutions than existing packages for most cases. Additional comments:It is easy to use. Running time:Less than 20 seconds for most cases, between 20 to 100 seconds for some cases, over 100 seconds for few cases. References: [1] E.S. Cheb-Terrab, K. von Bulow, Comput. Phys. Comm. 90 (1995) 102. [2] S.A. Elwakil, S.K. El-Labany, M.A. Zahran, R. Sabry, Phys. Lett. A 299 (2002) 179. [3] E. Fan, Phys. Lett. 277 (2000) 212. [4] W. Malfliet, Amer. J. Phys. 60 (1992) 650. [5] W. Malfliet, W. Hereman, Phys. Scripta 54 (1996) 563. [6] E.J. Parkes, B.R. Duffy, Comput. Phys. Comm. 98 (1996) 288.

Maple procedures for the coupling of angular momenta. IX. Wigner D-functions and rotation matrices

NASA Astrophysics Data System (ADS)

Pagaran, J.; Fritzsche, S.; Gaigalas, G.

2006-04-01

The Wigner D-functions, Dpqj(α,β,γ), are known for their frequent use in quantum mechanics. Defined as the matrix elements of the rotation operator Rˆ(α,β,γ) in R and parametrized in terms of the three Euler angles α, β, and γ, these functions arise not only in the transformation of tensor components under the rotation of the coordinates, but also as the eigenfunctions of the spherical top. In practice, however, the use of the Wigner D-functions is not always that simple, in particular, if expressions in terms of these and other functions from the theory of angular momentum need to be simplified before some computations can be carried out in detail. To facilitate the manipulation of such Racah expressions, here we present an extension to the RACAH program [S. Fritzsche, Comput. Phys. Comm. 103 (1997) 51] in which the properties and the algebraic rules of the Wigner D-functions and reduced rotation matrices are implemented. Care has been taken to combine the standard knowledge about the rotation matrices with the previously implemented rules for the Clebsch-Gordan coefficients, Wigner n-j symbols, and the spherical harmonics. Moreover, the application of the program has been illustrated below by means of three examples. Program summaryTitle of program:RACAH Catalogue identifier:ADFv_9_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADFv_9_0 Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Catalogue identifier of previous version: ADFW, ADHW, title RACAH Journal reference of previous version(s): S. Fritzsche, Comput. Phys. Comm. 103 (1997) 51; S. Fritzsche, S. Varga, D. Geschke, B. Fricke, Comput. Phys. Comm. 111 (1998) 167; S. Fritzsche, T. Inghoff, M. Tomaselli, Comput. Phys. Comm. 153 (2003) 424. Does the new version supersede the previous one: Yes, in addition to the spherical harmonics and recoupling coefficients, the program now supports also the occurrence of the Wigner rotation matrices in the algebraic expressions to be evaluated. Licensing provisions:None Computer for which the program is designed and others on which it is operable: All computers with a license for the computer algebra package Maple [Maple is a registered trademark of Waterloo Maple Inc.] Installations:University of Kassel (Germany) Operating systems under which the program has been tested: Linux 8.2+ Program language used:MAPLE, Release 8 and 9 Memory required to execute with typical data:10-50 MB No. of lines in distributed program, including test data, etc.:52 653 No. of bytes in distributed program, including test data, etc.:1 195 346 Distribution format:tar.gzip Nature of the physical problem: The Wigner D-functions and (reduced) rotation matrices occur very frequently in physical applications. They are known not only as the (infinite) representation of the rotation group but also to obey a number of integral and summation rules, including those for their orthogonality and completeness. Instead of the direct computation of these matrices, therefore, one first often wishes to find algebraic simplifications before the computations can be carried out in practice. Reasons for new version: The RACAH program has been found an efficient tool during recent years, in order to evaluate and simplify expressions from Racah's algebra. Apart from the Wigner n-j symbols ( j=3,6,9) and spherical harmonics, we now extended the code to allow for Wigner rotation matrices. This extension will support the study of those quantum processes especially where different axis of quantization occurs in course of the theoretical deviations. Summary of revisions: In a revised version of the RACAH program [S. Fritzsche, Comput. Phys. Comm. 103 (1997) 51; S. Fritzsche, T. Inghoff, M. Tomaselli, Comput. Phys. Comm. 153 (2003) 424], we now also support the occurrence of the Wigner D-functions and reduced rotation matrices. By following our previous design, the (algebraic) properties of these rotation matrices as well as a number of summation and integration rules are implemented to facilitate the algebraic simplification of expressions from the theories of angular momentum and the spherical tensor operators. Restrictions onto the complexity of the problem: The definition as well as the properties of the rotation matrices, as used in our implementation, are based mainly on the book of Varshalovich et al. [D.A. Varshalovich, A.N. Moskalev, V.K. Khersonskii, Quantum Theory of Angular Momentum, World Scientific, Singapore, 1988], Chapter 4. From this monograph, most of the relations involving the Wigner D-functions and rotation matrices are taken into account although, in practice, only a rather selected set was needed to be implemented explicitly owing to the symmetries of these functions. In the integration over the rotation matrices, products of up to three Wigner D-functions or reduced matrices (with the same angular arguments) are recognized and simplified properly; for the integration over a solid angle, however, the domain of integration must be specified for the Euler angles α and γ. This restriction arose because MAPLE does not generate a constant of integration when the limits in the integral are omitted. For any integration over the angle β the range of the integration, if omitted, is always taken from 0 to π. Unusual features of the program: The RACAH program is designed for interactive use that allows a quick and algebraic evaluation of (complex) expression from Racah's algebra. It is based on a number of well-defined data structures that are now extended to incorporate the Wigner rotation matrices. For these matrices, the transformation properties, sum rules, recursion relations, as well as a variety of special function expansions have been added to the previous functionality of the RACAH program. Moreover, the knowledge about the orthogonality as well as the completeness of the Wigner D-functions is also implemented. Typical running time:All the examples presented in Section 4 take only a few seconds on a 1.5 GHz Pentium Pro computer.

Entropy and density of states from isoenergetic nonequilibrium processes

NASA Astrophysics Data System (ADS)

Adib, Artur B.

2005-05-01

Two identities in statistical mechanics involving entropy differences (or ratios of densities of states) at constant energy are derived. The first provides a nontrivial extension of the Jarzynski equality to the microcanonical ensemble [C. Jarzynski, Phys. Rev. Lett. 78, 2690 (1997)], which can be seen as a “fast-switching” version of the adiabatic switching method for computing entropies [M. Watanabe and W. P. Reinhardt, Phys. Rev. Lett. 65, 3301 (1990)]. The second is a thermodynamic integration formula analogous to a well-known expression for free energies, and follows after taking the quasistatic limit of the first. Both identities can be conveniently used in conjunction with a scaling relation (herein derived) that allows one to extrapolate measurements taken at a single energy to a wide range of energy values. Practical aspects of these identities in the context of numerical simulations are discussed.

Basic Studies in Plasma Physics

DTIC Science & Technology

1998-01-31

Process in One Dimension, (with B. Derrida and E. Speer), Jour. Stat. Phys., 1997, to appear. [16] Comment on "Phase Separation in Two-Dimensional Fluids...Short version to appear in January 1997 in Physics Today ; the long version is to appear in Jour. Stat. Phys., 87, 463-468, 1997. [25] Microscopic...SIAM J. Math. Anal. 27, 110-134, 1996. [31] Microscopic-Shock Profiles: Exact Solution of a Non-Equilibrium System, (with B. Derrida , S. Janowsky and

Experimental implementation of local adiabatic evolution algorithms by an NMR quantum information processor.

PubMed

Mitra, Avik; Ghosh, Arindam; Das, Ranabir; Patel, Apoorva; Kumar, Anil

2005-12-01

Quantum adiabatic algorithm is a method of solving computational problems by evolving the ground state of a slowly varying Hamiltonian. The technique uses evolution of the ground state of a slowly varying Hamiltonian to reach the required output state. In some cases, such as the adiabatic versions of Grover's search algorithm and Deutsch-Jozsa algorithm, applying the global adiabatic evolution yields a complexity similar to their classical algorithms. However, using the local adiabatic evolution, the algorithms given by J. Roland and N.J. Cerf for Grover's search [J. Roland, N.J. Cerf, Quantum search by local adiabatic evolution, Phys. Rev. A 65 (2002) 042308] and by Saurya Das, Randy Kobes, and Gabor Kunstatter for the Deutsch-Jozsa algorithm [S. Das, R. Kobes, G. Kunstatter, Adiabatic quantum computation and Deutsh's algorithm, Phys. Rev. A 65 (2002) 062301], yield a complexity of order N (where N=2(n) and n is the number of qubits). In this paper, we report the experimental implementation of these local adiabatic evolution algorithms on a 2-qubit quantum information processor, by Nuclear Magnetic Resonance.

Coherent neutrinoproduction of photons and pions in a chiral effective field theory for nuclei

NASA Astrophysics Data System (ADS)

Zhang, Xilin; Serot, Brian D.

2012-09-01

Background: The neutrinoproduction of photons and pions from nucleons and nuclei is relevant to the background analysis in neutrino-oscillation experiments [for example, the MiniBooNE; MiniBooNE Collaboration, A. A. Aquilar-Arevalo , Phys. Rev. Lett.0031-900710.1103/PhysRevLett.100.032301 100, 032301 (2008)]. The production from nucleons and incoherent production with Eν⩽0.5GeV have been studied in B. D. Serot and X. Zhang, Phys. Rev. CPRVCAN0556-281310.1103/PhysRevC.86.015501 86, 015501 (2012); and X. Zhang and B. D. Serot, Phys. Rev. C1110-865710.1103/PhysRevC.86.035502 86, 035502 (2012).Purpose: Study coherent productions with Eν⩽0.5GeV. Also address the contributions of two contact terms in neutral current (NC) photon production that are partially related to the proposed anomalous ω(ρ), Z boson, and photon interactions.Methods: We work in the framework of a Lorentz-covariant effective field theory (EFT), which contains nucleons, pions, the Δ (1232) (Δs), isoscalar scalar (σ) and vector (ω) fields, and isovector vector (ρ) fields, and incorporates a nonlinear realization of (approximate) SU(2)L⊗SU(2)R chiral symmetry. A revised version of the so-called “optimal approximation” is applied, where one-nucleon interaction amplitude is factorized out and the medium-modifications and pion wave function distortion are included. The calculation is tested against the coherent pion photoproduction data.Results: The computation shows an agreement with the pion photoproduction data, although precisely determining the Δ modification is entangled with one mentioned contact term. The uncertainty in the Δ modification leads to uncertainties in both pion and photon neutrinoproductions. In addition, the contact term plays a significant role in NC photon production.Conclusions: First, the contact term increases NC photon production by ˜10% assuming a reasonable range of the contact coupling, which however seems not significant enough to explain the MiniBooNE excess. A high energy computation is needed to gain a firm conclusion and will be presented elsewhere. Second, the behavior of coherent neutrinoproductions computed here is significantly different from the expectation at high energy by ignoring the vector current contribution.

An upgraded version of the generator BCVEGPY2.0 for hadronic production of B meson and its excited states

NASA Astrophysics Data System (ADS)

Chang, Chao-Hsi; Wang, Jian-Xiong; Wu, Xing-Gang

2006-11-01

An upgraded version of the package BCVEGPY2.0: [C.-H. Chang, J.-X. Wang, X.-G. Wu, Comput. Phys. Commun. 174 (2006) 241] is presented, which works under LINUX system and is named as BCVEGPY2.1. With the version and a GNU C compiler additionally, users may simulate the B-events in various experimental environments very conveniently. It has been manipulated in better modularity and code reusability (less cross communication among various modules) than BCVEGPY2.0 has. Furthermore, in the upgraded version a special execution is arranged as that the GNU command make compiles a requested code with the help of a master makefile in main code directory, and then builds an executable file with the default name run. Finally, this paper may also be considered as an erratum, i.e., typo errors in BCVEGPY2.0 and corrections accordingly have been listed. New version program (BCVEGPY2.1) summaryTitle of program: BCVEGPY2.1 Catalogue identifier: ADTJ_v2_1 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADTJ_v2_1 Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Reference to original program: BCVEGPY2.0 Reference in CPC: Comput. Phys. Commun. 174 (2006) 241 Does the new version supersede the old program: No Computer: Any LINUX based on PC with FORTRAN 77 or FORTRAN 90 and GNU C compiler as well Operating systems: LINUX Programming language used: FORTRAN 77/90 Memory required to execute with typical data: About 2.0 MB No. of lines in distributed program, including test data, etc.: 31 521 No. of bytes in distributed program, including test data, etc.: 1 310 179 Distribution format: tar.gz Nature of physical problem: Hadronic production of B meson itself and its excited states Method of solution: The code with option can generate weighted and unweighted events. An interface to PYTHIA is provided to meet the needs of jets hadronization in the production. Restrictions on the complexity of the problem: The hadronic production of (cb¯)-quarkonium in S-wave and P-wave states via the mechanism of gluon-gluon fusion are given by the so-called 'complete calculation' approach. Reasons for new version: Responding to the feedback from users, we rearrange the program in a convenient way and then it can be easily adopted by the users to do the simulations according to their own experimental environment (e.g. detector acceptances and experimental cuts). We have paid many efforts to rearrange the program into several modules with less cross communication among the modules, the main program is slimmed down and all the further actions are decoupled from the main program and can be easily called for various purposes. Typical running time: The typical running time is machine and user-parameters dependent. Typically, for production of the S-wave (cb¯)-quarkonium, when IDWTUP = 1, it takes about 20 hour on a 1.8 GHz Intel P4-processor machine to generate 1000 events; however, when IDWTUP = 3, to generate 10 6 events it takes about 40 minutes only. Of the production, the time for the P-wave (cb¯)-quarkonium will take almost two times longer than that for its S-wave quarkonium. Summary of the changes (improvements): (1) The structure and organization of the program have been changed a lot. The new version package BCVEGPY2.1 has been divided into several modules with less cross communication among the modules (some old version source files are divided into several parts for the purpose). The main program is slimmed down and all the further actions are decoupled from the main program so that they can be easily called for various applications. All of the Fortran codes are organized in the main code directory named as bcvegpy2.1, which contains the main program, all of its prerequisite files and subsidiary 'folders' (subdirectory to the main code directory). The method for setting the parameter is the same as that of the previous versions [C.-H. Chang, C. Driouich, P. Eerola, X.-G. Wu, Comput. Phys. Commun. 159 (2004) 192, hep-ph/0309120. [1

Modular reweighting software for statistical mechanical analysis of biased equilibrium data

NASA Astrophysics Data System (ADS)

Sindhikara, Daniel J.

2012-07-01

Here a simple, useful, modular approach and software suite designed for statistical reweighting and analysis of equilibrium ensembles is presented. Statistical reweighting is useful and sometimes necessary for analysis of equilibrium enhanced sampling methods, such as umbrella sampling or replica exchange, and also in experimental cases where biasing factors are explicitly known. Essentially, statistical reweighting allows extrapolation of data from one or more equilibrium ensembles to another. Here, the fundamental separable steps of statistical reweighting are broken up into modules - allowing for application to the general case and avoiding the black-box nature of some “all-inclusive” reweighting programs. Additionally, the programs included are, by-design, written with little dependencies. The compilers required are either pre-installed on most systems, or freely available for download with minimal trouble. Examples of the use of this suite applied to umbrella sampling and replica exchange molecular dynamics simulations will be shown along with advice on how to apply it in the general case. New version program summaryProgram title: Modular reweighting version 2 Catalogue identifier: AEJH_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEJH_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License, version 3 No. of lines in distributed program, including test data, etc.: 179 118 No. of bytes in distributed program, including test data, etc.: 8 518 178 Distribution format: tar.gz Programming language: C++, Python 2.6+, Perl 5+ Computer: Any Operating system: Any RAM: 50-500 MB Supplementary material: An updated version of the original manuscript (Comput. Phys. Commun. 182 (2011) 2227) is available Classification: 4.13 Catalogue identifier of previous version: AEJH_v1_0 Journal reference of previous version: Comput. Phys. Commun. 182 (2011) 2227 Does the new version supersede the previous version?: Yes Nature of problem: While equilibrium reweighting is ubiquitous, there are no public programs available to perform the reweighting in the general case. Further, specific programs often suffer from many library dependencies and numerical instability. Solution method: This package is written in a modular format that allows for easy applicability of reweighting in the general case. Modules are small, numerically stable, and require minimal libraries. Reasons for new version: Some minor bugs, some upgrades needed, error analysis added. analyzeweight.py/analyzeweight.py2 has been replaced by “multihist.py”. This new program performs all the functions of its predecessor while being versatile enough to handle other types of histograms and probability analysis. “bootstrap.py” was added. This script performs basic bootstrap resampling allowing for error analysis of data. “avg_dev_distribution.py” was added. This program computes the averages and standard deviations of multiple distributions, making error analysis (e.g. from bootstrap resampling) easier to visualize. WRE.cpp was slightly modified purely for cosmetic reasons. The manual was updated for clarity and to reflect version updates. Examples were removed from the manual in favor of online tutorials (packaged examples remain). Examples were updated to reflect the new format. An additional example is included to demonstrate error analysis. Running time: Preprocessing scripts 1-5 minutes, WHAM engine <1 minute, postprocess script ∼1-5 minutes.

User’s Manual for the Polar Ice Prediction System (PIPS) Version 3.0

DTIC Science & Technology

2008-11-05

817- 846 , 1979. [7] E.C. Hunke. Viscous-plastic sea ice dynamics with the EVP model: Linearization issues. J. Comput. Phys. 170:18-38, 2001. [ 8 ...From - To) Standard Form 298 (Rev. 8 -98) Prescribed by ANSI Std. Z39.18 Public reporting burden for this collection of information is estimated to...NUMBER 5d. PROJECT NUMBER 5e. TASK NUMBER 5f. WORK UNIT NUMBER 2. REPORT TYPE1. REPORT DATE (DD-MM-YYYY) 4. TITLE AND SUBTITLE 6. AUTHOR(S) 8 . PERFORMING

C++QEDv2 Milestone 10: A C++/Python application-programming framework for simulating open quantum dynamics

NASA Astrophysics Data System (ADS)

Sandner, Raimar; Vukics, András

2014-09-01

The v2 Milestone 10 release of C++QED is primarily a feature release, which also corrects some problems of the previous release, especially as regards the build system. The adoption of C++11 features has led to many simplifications in the codebase. A full doxygen-based API manual [1] is now provided together with updated user guides. A largely automated, versatile new testsuite directed both towards computational and physics features allows for quickly spotting arising errors. The states of trajectories are now savable and recoverable with full binary precision, allowing for trajectory continuation regardless of evolution method (single/ensemble Monte Carlo wave-function or Master equation trajectory). As the main new feature, the framework now presents Python bindings to the highest-level programming interface, so that actual simulations for given composite quantum systems can now be performed from Python. Catalogue identifier: AELU_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AELU_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: yes No. of lines in distributed program, including test data, etc.: 492422 No. of bytes in distributed program, including test data, etc.: 8070987 Distribution format: tar.gz Programming language: C++/Python. Computer: i386-i686, x86 64. Operating system: In principle cross-platform, as yet tested only on UNIX-like systems (including Mac OS X). RAM: The framework itself takes about 60MB, which is fully shared. The additional memory taken by the program which defines the actual physical system (script) is typically less than 1MB. The memory storing the actual data scales with the system dimension for state-vector manipulations, and the square of the dimension for density-operator manipulations. This might easily be GBs, and often the memory of the machine limits the size of the simulated system. Classification: 4.3, 4.13, 6.2. External routines: Boost C++ libraries, GNU Scientific Library, Blitz++, FLENS, NumPy, SciPy Catalogue identifier of previous version: AELU_v1_0 Journal reference of previous version: Comput. Phys. Comm. 183 (2012) 1381 Does the new version supersede the previous version?: Yes Nature of problem: Definition of (open) composite quantum systems out of elementary building blocks [2,3]. Manipulation of such systems, with emphasis on dynamical simulations such as Master-equation evolution [4] and Monte Carlo wave-function simulation [5]. Solution method: Master equation, Monte Carlo wave-function method Reasons for new version: The new version is mainly a feature release, but it does correct some problems of the previous version, especially as regards the build system. Summary of revisions: We give an example for a typical Python script implementing the ring-cavity system presented in Sec. 3.3 of Ref. [2]: Restrictions: Total dimensionality of the system. Master equation-few thousands. Monte Carlo wave-function trajectory-several millions. Unusual features: Because of the heavy use of compile-time algorithms, compilation of programs written in the framework may take a long time and much memory (up to several GBs). Additional comments: The framework is not a program, but provides and implements an application-programming interface for developing simulations in the indicated problem domain. We use several C++11 features which limits the range of supported compilers (g++ 4.7, clang++ 3.1) Documentation, http://cppqed.sourceforge.net/ Running time: Depending on the magnitude of the problem, can vary from a few seconds to weeks. References: [1] Entry point: http://cppqed.sf.net [2] A. Vukics, C++QEDv2: The multi-array concept and compile-time algorithms in the definition of composite quantum systems, Comp. Phys. Comm. 183(2012)1381. [3] A. Vukics, H. Ritsch, C++QED: an object-oriented framework for wave-function simulations of cavity QED systems, Eur. Phys. J. D 44 (2007) 585. [4] H. J. Carmichael, An Open Systems Approach to Quantum Optics, Springer, 1993. [5] J. Dalibard, Y. Castin, K. Molmer, Wave-function approach to dissipative processes in quantum optics, Phys. Rev. Lett. 68 (1992) 580.

Two-sided estimates of minimum-error distinguishability of mixed quantum states via generalized Holevo-Curlander bounds

NASA Astrophysics Data System (ADS)

Tyson, Jon

2009-03-01

We prove a concise factor-of-2 estimate for the failure rate of optimally distinguishing an arbitrary ensemble of mixed quantum states, generalizing work of Holevo [Theor. Probab. Appl. 23, 411 (1978)] and Curlander [Ph.D. Thesis, MIT, 1979]. A modification to the minimal principle of Cocha and Poor [Proceedings of the 6th International Conference on Quantum Communication, Measurement, and Computing (Rinton, Princeton, NJ, 2003)] is used to derive a suboptimal measurement which has an error rate within a factor of 2 of the optimal by construction. This measurement is quadratically weighted and has appeared as the first iterate of a sequence of measurements proposed by Ježek et al. [Phys. Rev. A 65, 060301 (2002)]. Unlike the so-called pretty good measurement, it coincides with Holevo's asymptotically optimal measurement in the case of nonequiprobable pure states. A quadratically weighted version of the measurement bound by Barnum and Knill [J. Math. Phys. 43, 2097 (2002)] is proven. Bounds on the distinguishability of syndromes in the sense of Schumacher and Westmoreland [Phys. Rev. A 56, 131 (1997)] appear as a corollary. An appendix relates our bounds to the trace-Jensen inequality.

KANTBP 2.0: New version of a program for computing energy levels, reaction matrix and radial wave functions in the coupled-channel hyperspherical adiabatic approach

NASA Astrophysics Data System (ADS)

Chuluunbaatar, O.; Gusev, A. A.; Vinitsky, S. I.; Abrashkevich, A. G.

2008-11-01

A FORTRAN 77 program for calculating energy values, reaction matrix and corresponding radial wave functions in a coupled-channel approximation of the hyperspherical adiabatic approach is presented. In this approach, a multi-dimensional Schrödinger equation is reduced to a system of the coupled second-order ordinary differential equations on a finite interval with homogeneous boundary conditions: (i) the Dirichlet, Neumann and third type at the left and right boundary points for continuous spectrum problem, (ii) the Dirichlet and Neumann type conditions at left boundary point and Dirichlet, Neumann and third type at the right boundary point for the discrete spectrum problem. The resulting system of radial equations containing the potential matrix elements and first-derivative coupling terms is solved using high-order accuracy approximations of the finite element method. As a test desk, the program is applied to the calculation of the reaction matrix and radial wave functions for 3D-model of a hydrogen-like atom in a homogeneous magnetic field. This version extends the previous version 1.0 of the KANTBP program [O. Chuluunbaatar, A.A. Gusev, A.G. Abrashkevich, A. Amaya-Tapia, M.S. Kaschiev, S.Y. Larsen, S.I. Vinitsky, Comput. Phys. Commun. 177 (2007) 649-675]. Program summaryProgram title: KANTBP Catalogue identifier: ADZH_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADZH_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 20 403 No. of bytes in distributed program, including test data, etc.: 147 563 Distribution format: tar.gz Programming language: FORTRAN 77 Computer: Intel Xeon EM64T, Alpha 21264A, AMD Athlon MP, Pentium IV Xeon, Opteron 248, Intel Pentium IV Operating system: OC Linux, Unix AIX 5.3, SunOS 5.8, Solaris, Windows XP RAM: This depends on the number of differential equations; the number and order of finite elements; the number of hyperradial points; and the number of eigensolutions required. The test run requires 2 MB Classification: 2.1, 2.4 External routines: GAULEG and GAUSSJ [2] Nature of problem: In the hyperspherical adiabatic approach [3-5], a multidimensional Schrödinger equation for a two-electron system [6] or a hydrogen atom in magnetic field [7-9] is reduced by separating radial coordinate ρ from the angular variables to a system of the second-order ordinary differential equations containing the potential matrix elements and first-derivative coupling terms. The purpose of this paper is to present the finite element method procedure based on the use of high-order accuracy approximations for calculating approximate eigensolutions of the continuum spectrum for such systems of coupled differential equations on finite intervals of the radial variable ρ∈[ρ,ρ]. This approach can be used in the calculations of effects of electron screening on low-energy fusion cross sections [10-12]. Solution method: The boundary problems for the coupled second-order differential equations are solved by the finite element method using high-order accuracy approximations [13]. The generalized algebraic eigenvalue problem AF=EBF with respect to pair unknowns ( E,F) arising after the replacement of the differential problem by the finite-element approximation is solved by the subspace iteration method using the SSPACE program [14]. The generalized algebraic eigenvalue problem (A-EB)F=λDF with respect to pair unknowns ( λ,F) arising after the corresponding replacement of the scattering boundary problem in open channels at fixed energy value, E, is solved by the LDL factorization of symmetric matrix and back-substitution methods using the DECOMP and REDBAK programs, respectively [14]. As a test desk, the program is applied to the calculation of the reaction matrix and corresponding radial wave functions for 3D-model of a hydrogen-like atom in a homogeneous magnetic field described in [9] on finite intervals of the radial variable ρ∈[ρ,ρ]. For this benchmark model the required analytical expressions for asymptotics of the potential matrix elements and first-derivative coupling terms, and also asymptotics of radial solutions of the boundary problems for coupled differential equations have been produced with help of a MAPLE computer algebra system. Restrictions: The computer memory requirements depend on: the number of differential equations; the number and order of finite elements; the total number of hyperradial points; and the number of eigensolutions required. Restrictions due to dimension sizes may be easily alleviated by altering PARAMETER statements (see Section 3 and [1] for details). The user must also supply subroutine POTCAL for evaluating potential matrix elements. The user should also supply subroutines ASYMEV (when solving the eigenvalue problem) or ASYMS0 and ASYMSC (when solving the scattering problem) which evaluate asymptotics of the radial wave functions at left and right boundary points in case of a boundary condition of the third type for the above problems. Running time: The running time depends critically upon: the number of differential equations; the number and order of finite elements; the total number of hyperradial points on interval [ ρ,ρ]; and the number of eigensolutions required. The test run which accompanies this paper took 2 s without calculation of matrix potentials on the Intel Pentium IV 2.4 GHz. References: [1] O. Chuluunbaatar, A.A. Gusev, A.G. Abrashkevich, A. Amaya-Tapia, M.S. Kaschiev, S.Y. Larsen, S.I. Vinitsky, Comput. Phys. Commun. 177 (2007) 649-675; http://cpc.cs.qub.ac.uk/summaries/ADZHv10.html. [2] W.H. Press, S.A. Teukolsky, W.T. Vetterling, B.P. Flannery, Numerical Recipes: The Art of Scientific Computing, Cambridge University Press, Cambridge, 1986. [3] J. Macek, J. Phys. B 1 (1968) 831-843. [4] U. Fano, Rep. Progr. Phys. 46 (1983) 97-165. [5] C.D. Lin, Adv. Atom. Mol. Phys. 22 (1986) 77-142. [6] A.G. Abrashkevich, D.G. Abrashkevich, M. Shapiro, Comput. Phys. Commun. 90 (1995) 311-339. [7] M.G. Dimova, M.S. Kaschiev, S.I. Vinitsky, J. Phys. B 38 (2005) 2337-2352. [8] O. Chuluunbaatar, A.A. Gusev, V.L. Derbov, M.S. Kaschiev, L.A. Melnikov, V.V. Serov, S.I. Vinitsky, J. Phys. A 40 (2007) 11485-11524. [9] O. Chuluunbaatar, A.A. Gusev, V.P. Gerdt, V.A. Rostovtsev, S.I. Vinitsky, A.G. Abrashkevich, M.S. Kaschiev, V.V. Serov, Comput. Phys. Commun. 178 (2007) 301 330; http://cpc.cs.qub.ac.uk/summaries/AEAAv10.html. [10] H.J. Assenbaum, K. Langanke, C. Rolfs, Z. Phys. A 327 (1987) 461-468. [11] V. Melezhik, Nucl. Phys. A 550 (1992) 223-234. [12] L. Bracci, G. Fiorentini, V.S. Melezhik, G. Mezzorani, P. Pasini, Phys. Lett. A 153 (1991) 456-460. [13] A.G. Abrashkevich, D.G. Abrashkevich, M.S. Kaschiev, I.V. Puzynin, Comput. Phys. Commun. 85 (1995) 40-64. [14] K.J. Bathe, Finite Element Procedures in Engineering Analysis, Englewood Cliffs, Prentice-Hall, New York, 1982.

Three-electron spin qubits

NASA Astrophysics Data System (ADS)

Russ, Maximilian; Burkard, Guido

2017-10-01

The goal of this article is to review the progress of three-electron spin qubits from their inception to the state of the art. We direct the main focus towards the exchange-only qubit (Bacon et al 2000 Phys. Rev. Lett. 85 1758-61, DiVincenzo et al 2000 Nature 408 339) and its derived versions, e.g. the resonant exchange (RX) qubit, but we also discuss other qubit implementations using three electron spins. For each three-spin qubit we describe the qubit model, the envisioned physical realization, the implementations of single-qubit operations, as well as the read-out and initialization schemes. Two-qubit gates and decoherence properties are discussed for the RX qubit and the exchange-only qubit, thereby completing the list of requirements for quantum computation for a viable candidate qubit implementation. We start by describing the full system of three electrons in a triple quantum dot, then discuss the charge-stability diagram, restricting ourselves to the relevant subsystem, introduce the qubit states, and discuss important transitions to other charge states (Russ et al 2016 Phys. Rev. B 94 165411). Introducing the various qubit implementations, we begin with the exchange-only qubit (DiVincenzo et al 2000 Nature 408 339, Laird et al 2010 Phys. Rev. B 82 075403), followed by the RX qubit (Medford et al 2013 Phys. Rev. Lett. 111 050501, Taylor et al 2013 Phys. Rev. Lett. 111 050502), the spin-charge qubit (Kyriakidis and Burkard 2007 Phys. Rev. B 75 115324), and the hybrid qubit (Shi et al 2012 Phys. Rev. Lett. 108 140503, Koh et al 2012 Phys. Rev. Lett. 109 250503, Cao et al 2016 Phys. Rev. Lett. 116 086801, Thorgrimsson et al 2016 arXiv:1611.04945). The main focus will be on the exchange-only qubit and its modification, the RX qubit, whose single-qubit operations are realized by driving the qubit at its resonant frequency in the microwave range similar to electron spin resonance. Two different types of two-qubit operations are presented for the exchange-only qubits which can be divided into short-ranged and long-ranged interactions. Both of these interaction types are expected to be necessary in a large-scale quantum computer. The short-ranged interactions use the exchange coupling by placing qubits next to each other and applying exchange-pulses (DiVincenzo et al 2000 Nature 408 339, Fong and Wandzura 2011 Quantum Inf. Comput. 11 1003, Setiawan et al 2014 Phys. Rev. B 89 085314, Zeuch et al 2014 Phys. Rev. B 90 045306, Doherty and Wardrop 2013 Phys. Rev. Lett. 111 050503, Shim and Tahan 2016 Phys. Rev. B 93 121410), while the long-ranged interactions use the photons of a superconducting microwave cavity as a mediator in order to couple two qubits over long distances (Russ and Burkard 2015 Phys. Rev. B 92 205412, Srinivasa et al 2016 Phys. Rev. B 94 205421). The nature of the three-electron qubit states each having the same total spin and total spin in z-direction (same Zeeman energy) provides a natural protection against several sources of noise (DiVincenzo et al 2000 Nature 408 339, Taylor et al 2013 Phys. Rev. Lett. 111 050502, Kempe et al 2001 Phys. Rev. A 63 042307, Russ and Burkard 2015 Phys. Rev. B 91 235411). The price to pay for this advantage is an increase in gate complexity. We also take into account the decoherence of the qubit through the influence of magnetic noise (Ladd 2012 Phys. Rev. B 86 125408, Mehl and DiVincenzo 2013 Phys. Rev. B 87 195309, Hung et al 2014 Phys. Rev. B 90 045308), in particular dephasing due to the presence of nuclear spins, as well as dephasing due to charge noise (Medford et al 2013 Phys. Rev. Lett. 111 050501, Taylor et al 2013 Phys. Rev. Lett. 111 050502, Shim and Tahan 2016 Phys. Rev. B 93 121410, Russ and Burkard 2015 Phys. Rev. B 91 235411, Fei et al 2015 Phys. Rev. B 91 205434), fluctuations of the energy levels on each dot due to noisy gate voltages or the environment. Several techniques are discussed which partly decouple the qubit from magnetic noise (Setiawan et al 2014 Phys. Rev. B 89 085314, West and Fong 2012 New J. Phys. 14 083002, Rohling and Burkard 2016 Phys. Rev. B 93 205434) while for charge noise it is shown that it is favorable to operate the qubit on the so-called ‘(double) sweet spots’ (Taylor et al 2013 Phys. Rev. Lett. 111 050502, Shim and Tahan 2016 Phys. Rev. B 93 121410, Russ and Burkard 2015 Phys. Rev. B 91 235411, Fei et al 2015 Phys. Rev. B 91 205434, Malinowski et al 2017 arXiv: 1704.01298), which are least susceptible to noise, thus providing a longer lifetime of the qubit.

Compressional Alfvén eigenmodes in rotating spherical tokamak plasmas

DOE PAGES

Smith, H. M.; Fredrickson, E. D.

2017-02-07

Spherical tokamaks often have a considerable toroidal plasma rotation of several tens of kHz. Compressional Alfvén eigenmodes in such devices therefore experience a frequency shift, which if the plasma were rotating as a rigid body, would be a simple Doppler shift. However, since the rotation frequency depends on minor radius, the eigenmodes are affected in a more complicated way. The eigenmode solver CAE3B (Smith et al 2009 Plasma Phys. Control. Fusion 51 075001) has been extended to account for toroidal plasma rotation. The results show that the eigenfrequency shift due to rotation can be approximated by a rigid body rotationmore » with a frequency computed from a spatial average of the real rotation profile weighted with the eigenmode amplitude. To investigate the effect of extending the computational domain to the vessel wall, a simplified eigenmode equation, yet retaining plasma rotation, is solved by a modified version of the CAE code used in Fredrickson et al (2013 Phys. Plasmas 20 042112). Lastly, both solving the full eigenmode equation, as in the CAE3B code, and placing the boundary at the vessel wall, as in the CAE code, significantly influences the calculated eigenfrequencies.« less

Fast computation of molecular random phase approximation correlation energies using resolution of the identity and imaginary frequency integration

NASA Astrophysics Data System (ADS)

Eshuis, Henk; Yarkony, Julian; Furche, Filipp

2010-06-01

The random phase approximation (RPA) is an increasingly popular post-Kohn-Sham correlation method, but its high computational cost has limited molecular applications to systems with few atoms. Here we present an efficient implementation of RPA correlation energies based on a combination of resolution of the identity (RI) and imaginary frequency integration techniques. We show that the RI approximation to four-index electron repulsion integrals leads to a variational upper bound to the exact RPA correlation energy if the Coulomb metric is used. Auxiliary basis sets optimized for second-order Møller-Plesset (MP2) calculations are well suitable for RPA, as is demonstrated for the HEAT [A. Tajti et al., J. Chem. Phys. 121, 11599 (2004)] and MOLEKEL [F. Weigend et al., Chem. Phys. Lett. 294, 143 (1998)] benchmark sets. Using imaginary frequency integration rather than diagonalization to compute the matrix square root necessary for RPA, evaluation of the RPA correlation energy requires O(N4 log N) operations and O(N3) storage only; the price for this dramatic improvement over existing algorithms is a numerical quadrature. We propose a numerical integration scheme that is exact in the two-orbital case and converges exponentially with the number of grid points. For most systems, 30-40 grid points yield μH accuracy in triple zeta basis sets, but much larger grids are necessary for small gap systems. The lowest-order approximation to the present method is a post-Kohn-Sham frequency-domain version of opposite-spin Laplace-transform RI-MP2 [J. Jung et al., Phys. Rev. B 70, 205107 (2004)]. Timings for polyacenes with up to 30 atoms show speed-ups of two orders of magnitude over previous implementations. The present approach makes it possible to routinely compute RPA correlation energies of systems well beyond 100 atoms, as is demonstrated for the octapeptide angiotensin II.

Fast computation of molecular random phase approximation correlation energies using resolution of the identity and imaginary frequency integration.

PubMed

Eshuis, Henk; Yarkony, Julian; Furche, Filipp

2010-06-21

The random phase approximation (RPA) is an increasingly popular post-Kohn-Sham correlation method, but its high computational cost has limited molecular applications to systems with few atoms. Here we present an efficient implementation of RPA correlation energies based on a combination of resolution of the identity (RI) and imaginary frequency integration techniques. We show that the RI approximation to four-index electron repulsion integrals leads to a variational upper bound to the exact RPA correlation energy if the Coulomb metric is used. Auxiliary basis sets optimized for second-order Møller-Plesset (MP2) calculations are well suitable for RPA, as is demonstrated for the HEAT [A. Tajti et al., J. Chem. Phys. 121, 11599 (2004)] and MOLEKEL [F. Weigend et al., Chem. Phys. Lett. 294, 143 (1998)] benchmark sets. Using imaginary frequency integration rather than diagonalization to compute the matrix square root necessary for RPA, evaluation of the RPA correlation energy requires O(N(4) log N) operations and O(N(3)) storage only; the price for this dramatic improvement over existing algorithms is a numerical quadrature. We propose a numerical integration scheme that is exact in the two-orbital case and converges exponentially with the number of grid points. For most systems, 30-40 grid points yield muH accuracy in triple zeta basis sets, but much larger grids are necessary for small gap systems. The lowest-order approximation to the present method is a post-Kohn-Sham frequency-domain version of opposite-spin Laplace-transform RI-MP2 [J. Jung et al., Phys. Rev. B 70, 205107 (2004)]. Timings for polyacenes with up to 30 atoms show speed-ups of two orders of magnitude over previous implementations. The present approach makes it possible to routinely compute RPA correlation energies of systems well beyond 100 atoms, as is demonstrated for the octapeptide angiotensin II.

Developing effective electronic-only coupled-cluster and Møller-Plesset perturbation theories for the muonic molecules.

PubMed

Goli, Mohammad; Shahbazian, Shant

2018-06-20

Recently we have proposed an effective Hartree-Fock (EHF) theory for the electrons of the muonic molecules that is formally equivalent to the HF theory within the context of the nuclear-electronic orbital theory [Phys. Chem. Chem. Phys., 2018, 20, 4466]. In the present report we extend the muon-specific effective electronic structure theory beyond the EHF level by introducing the effective second order Møller-Plesset perturbation theory (EMP2) and the effective coupled-cluster theory at single and double excitation levels (ECCSD) as well as an improved version including perturbative triple excitations (ECCSD(T)). These theories incorporate electron-electron correlation into the effective paradigm and through their computational implementation, a diverse set of small muonic species is considered as a benchmark at these post-EHF levels. A comparative computational study on this set demonstrates that the muonic bond length is in general non-negligibly longer than corresponding hydrogenic analogs. Next, the developed post-EHF theories are applied for the muoniated N-heterocyclic carbene/silylene/germylene and the muoniated triazolium cation revealing the relative stability of the sticking sites of the muon in each species. The computational results, in line with previously reported experimental data demonstrate that the muon generally prefers to attach to the divalent atom with carbeneic nature. A detailed comparison of these muonic adducts with the corresponding hydrogenic adducts reveals subtle differences that have already been overlooked.

Evolution of Xe spectrum and ion charge under sudden incoming radiation

NASA Astrophysics Data System (ADS)

Klapisch, Marcel; Busquet, Michel

2012-06-01

Experiments [1] and simulations of Xe at high temperature were recently reported, due to the possible scaling of astrophysical radiative shocks [2]. We used the newest version of HULLAC [3] to compute energy levels, radiative and collisional transition rates and level populations in a Coronal Radiative Model for the ions Xe9+ to Xe44+ (36263 configurations), at electron temperature of 100 eV and electron density of 10^19 -- 10^21 e/cm^3, in the presence of an external Planckian radiation field. Static and time dependent influence of the radiation on ion charge and spectrum is described. We show an effect of shell structure on relaxation of ion charge when the radiation field is suddenly turn on.[4pt] [1] Busquet, M., Thais, F., Gonzalez, M., et al., J. App. Phys. 107, 083302 (2010).[0pt] [2] Ryutov, D., Drake, R. P., Kane, J., et al., Astrophys. J. 518, 821 (1999).[0pt] [3] Klapisch, M. and Busquet, M., High Ener. Dens. Phys. 7, 98 (2011).

High-informative version of nonlinear transformation of Langmuir waves to electromagnetic waves

NASA Astrophysics Data System (ADS)

Erofeev, Vasily I.; Erofeev

2014-04-01

The concept of informativeness of nonlinear plasma physical scenario is discussed. Basic principles for heightening the informativeness of plasma kinetic models are explained. Former high-informative correlation analysis of plasma kinetics (Erofeev, V. 2011 High-Informative Plasma Theory, Saarbrücken: LAP) is generalized for studies of weakly turbulent plasmas that contain fields of solenoidal plasma waves apart from former potential ones. Respective machinery of plasma kinetic modeling is applied to an analysis of fusion of Langmuir waves with transformation to electromagnetic waves. It is shown that the customary version of this phenomenon (Terashima, Y. and Yajima, N. 1963 Prog. Theor. Phys. 30, 443; Akhiezer, I. A., Danelia, I. A. and Tsintsadze, N. L. 1964 Sov. Phys. JETP 19, 208; Al'tshul', L. M. and Karpman, V. I. 1965 Sov. Phys. JETP 20, 1043) substantially distorts the picture of merging of Langmuir waves with long wavelengths (λ >~ c/ωpe ).

Spectral implementation of some quantum algorithms by one- and two-dimensional nuclear magnetic resonance

NASA Astrophysics Data System (ADS)

Das, Ranabir; Kumar, Anil

2004-10-01

Quantum information processing has been effectively demonstrated on a small number of qubits by nuclear magnetic resonance. An important subroutine in any computing is the readout of the output. "Spectral implementation" originally suggested by Z. L. Madi, R. Bruschweiler, and R. R. Ernst [J. Chem. Phys. 109, 10603 (1999)], provides an elegant method of readout with the use of an extra "observer" qubit. At the end of computation, detection of the observer qubit provides the output via the multiplet structure of its spectrum. In spectral implementation by two-dimensional experiment the observer qubit retains the memory of input state during computation, thereby providing correlated information on input and output, in the same spectrum. Spectral implementation of Grover's search algorithm, approximate quantum counting, a modified version of Berstein-Vazirani problem, and Hogg's algorithm are demonstrated here in three- and four-qubit systems.

QDENSITY—A Mathematica quantum computer simulation

NASA Astrophysics Data System (ADS)

Juliá-Díaz, Bruno; Burdis, Joseph M.; Tabakin, Frank

2009-03-01

This Mathematica 6.0 package is a simulation of a Quantum Computer. The program provides a modular, instructive approach for generating the basic elements that make up a quantum circuit. The main emphasis is on using the density matrix, although an approach using state vectors is also implemented in the package. The package commands are defined in Qdensity.m which contains the tools needed in quantum circuits, e.g., multiqubit kets, projectors, gates, etc. New version program summaryProgram title: QDENSITY 2.0 Catalogue identifier: ADXH_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADXH_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 26 055 No. of bytes in distributed program, including test data, etc.: 227 540 Distribution format: tar.gz Programming language: Mathematica 6.0 Operating system: Any which supports Mathematica; tested under Microsoft Windows XP, Macintosh OS X, and Linux FC4 Catalogue identifier of previous version: ADXH_v1_0 Journal reference of previous version: Comput. Phys. Comm. 174 (2006) 914 Classification: 4.15 Does the new version supersede the previous version?: Offers an alternative, more up to date, implementation Nature of problem: Analysis and design of quantum circuits, quantum algorithms and quantum clusters. Solution method: A Mathematica package is provided which contains commands to create and analyze quantum circuits. Several Mathematica notebooks containing relevant examples: Teleportation, Shor's Algorithm and Grover's search are explained in detail. A tutorial, Tutorial.nb is also enclosed. Reasons for new version: The package has been updated to make it fully compatible with Mathematica 6.0 Summary of revisions: The package has been updated to make it fully compatible with Mathematica 6.0 Running time: Most examples included in the package, e.g., the tutorial, Shor's examples, Teleportation examples and Grover's search, run in less than a minute on a Pentium 4 processor (2.6 GHz). The running time for a quantum computation depends crucially on the number of qubits employed.

GENXICC2.0: An upgraded version of the generator for hadronic production of double heavy baryons Ξ, Ξ and Ξ

NASA Astrophysics Data System (ADS)

Chang, Chao-Hsi; Wang, Jian-Xiong; Wu, Xing-Gang

2010-06-01

An upgraded (second) version of the package GENXICC (A Generator for Hadronic Production of the Double Heavy Baryons Ξ, Ξ and Ξ by C.H. Chang, J.X. Wang and X.G. Wu [its first version in: Comput. Phys. Comm. 177 (2007) 467]) is presented. Users, with this version being implemented in PYTHIA and a GNU C compiler, may simulate full events of these processes in various experimental environments conveniently. In comparison with the previous version, in order to implement it in PYTHIA properly, a subprogram for the fragmentation of the produced double heavy diquark to the relevant baryon is supplied and the interface of the generator to PYTHIA is changed accordingly. In the subprogram, with explanation, certain necessary assumptions (approximations) are made in order to conserve the momenta and the QCD 'color' flow for the fragmentation. Program summaryProgram title: GENXICC2.0 Catalogue identifier: ADZJ_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADZJ_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 102 482 No. of bytes in distributed program, including test data, etc.: 1 469 519 Distribution format: tar.gz Programming language: Fortran 77/90 Computer: Any LINUX based on PC with FORTRAN 77 or FORTRAN 90 and GNU C compiler as well Operating system: Linux RAM: About 2.0 MByte Classification: 11.2 Catalogue identifier of previous version: ADZJ_v1_0 Journal reference of previous version: Comput. Phys. Comm. 177 (2007) 467 Does the new version supersede the previous version?: No Nature of problem: Hadronic production of double heavy baryons Ξ, Ξ and Ξ Solution method: The code is based on NRQCD framework. With proper options, it can generate weighted and un-weighted events of hadronic double heavy baryon production. When the hadronizations of the produced jets and double heavy diquark are taken into account in the production, the upgraded version with proper interface to PYTHIA can generate full events. Reasons for new version: Responding to the feedback from users, we improve the generator mainly by carefully completing the 'final non-perturbative process', i.e. the formulation of the double heavy baryon from relevant intermediate diquark. In the present version, the information for fragmentation about momentum-flow and the color-flow, that is necessary for PYTHIA to generate full events, is retained although reasonable approximations are made. In comparison with the original version, the upgraded one can implement it in PYTHIA properly to do the full event simulation of the double heavy baryon production. Summary of revisions:We try to explain the treatment of the momentum distribution of the process more clearly than the original version, and show how the final baryon is generated through the typical intermediate diquark precisely. We present color flow of the involved processes precisely and the corresponding changes for the program are made. The corresponding changes of the program are explained in the paper. Restrictions: The color flow, particularly, in the piece of code programming of the fragmentation from the produced colorful double heavy diquark into a relevant double heavy baryon, is treated carefully so as to implement it in PYTHIA properly. Running time: It depends on which option is chosen to configure PYTHIA when generating full events and also on which mechanism is chosen to generate the events. Typically, for the most complicated case with gluon-gluon fusion mechanism to generate the mixed events via the intermediate diquark in (cc)[ and (cc)[ states, under the option, IDWTUP=1, to generate 1000 events, takes about 20 hours on a 1.8 GHz Intel P4-processor machine, whereas under the option, IDWTUP=3, even to generate 106 events takes about 40 minutes on the same machine.

SCELib3.0: The new revision of SCELib, the parallel computational library of molecular properties in the Single Center Approach

NASA Astrophysics Data System (ADS)

Sanna, N.; Baccarelli, I.; Morelli, G.

2009-12-01

SCELib is a computer program which implements the Single Center Expansion (SCE) method to describe molecular electronic densities and the interaction potentials between a charged projectile (electron or positron) and a target molecular system. The first version (CPC Catalog identifier ADMG_v1_0) was submitted to the CPC Program Library in 2000, and version 2.0 (ADMG_v2_0) was submitted in 2004. We here announce the new release 3.0 which presents additional features with respect to the previous versions aiming at a significative enhance of its capabilities to deal with larger molecular systems. SCELib 3.0 allows for ab initio effective core potential (ECP) calculations of the molecular wavefunctions to be used in the SCE method in addition to the standard all-electron description of the molecule. The list of supported architectures has been updated and the code has been ported to platforms based on accelerating coprocessors, such as the NVIDIA GPGPU and the new parallel model adopted is able to efficiently run on a mixed many-core computing system. Program summaryProgram title: SCELib3.0 Catalogue identifier: ADMG_v3_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADMG_v3_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 2 018 862 No. of bytes in distributed program, including test data, etc.: 4 955 014 Distribution format: tar.gz Programming language: C Compilers used: xlc V8.x, Intel C V10.x, Portland Group V7.x, nvcc V2.x Computer: All SMP platforms based on AIX, Linux and SUNOS operating systems over SPARC, POWER, Intel Itanium2, X86, em64t and Opteron processors Operating system: SUNOS, IBM AIX, Linux RedHat (Enterprise), Linux SuSE (SLES) Has the code been vectorized or parallelized?: Yes. 1 to 32 (CPU or GPU) used RAM: Up to 32 GB depending on the molecular system and runtime parameters Classification: 16.5 Catalogue identifier of previous version: ADMG_v2_0 Journal reference of previous version: Comput. Phys. Comm. 162 (2004) 51 External routines: CUDA libraries (SDK V2.x). Does the new version supersede the previous version?: Yes Nature of problem: In this set of codes an efficient procedure is implemented to describe the wavefunction and related molecular properties of a polyatomic molecular system within the Single Center of Expansion (SCE) approximation. The resulting SCE wavefunction, electron density, electrostatic and correlation/polarization potentials can then be used in a wide variety of applications, such as electron-molecule scattering calculations, quantum chemistry studies, biomodelling and drug design. Solution method: The polycentre Hartree-Fock solution for a molecule of arbitrary geometry, based on linear combination of Gaussian-Type Orbital (GTO), is expanded over a single center, typically the Center Of Mass (C.O.M.), by means of a Gauss Legendre/Chebyschev quadrature over the θ,φ angular coordinates. The resulting SCE numerical wavefunction is then used to calculate the one-particle electron density, the electrostatic potential and two different models for the correlation/polarization potentials induced by the impinging electron, which have the correct asymptotic behavior for the leading dipole molecular polarizabilities. Reasons for new version: The present release of SCELib allows the study of larger molecular systems with respect to the previous versions by means of theoretical and technological advances, with the first implementation of the code over a many-core computing system. Summary of revisions: The major features added with respect to SCELib Version 2.0 are molecular wavefunctions obtained via the Los Alamos (Hay and Wadt) LAN ECP plus DZ description of the inner-shell electrons (on Na-La, Hf-Bi elements) [1] can now be single-center-expanded; the addition required modifications of: (i) the filtering code readgau, (ii) the main reading function setinp, (iii) the sphint code (including changes to the CalcMO code), (iv) the densty code, (v) the vst code; the classes of platforms supported now include two more architectures based on accelerated coprocessors (Nvidia GSeries GPGPU and ClearSpeed e720 (ClearSpeed version, experimental; initial preliminary porting of the sphint() function not for production runs - see the code documentation for additional detail). A single-precision representation for real numbers in the SCE mapping of the GTOs ( sphint code), has been implemented into the new code; the I h symmetry point group for the molecular systems has been added to those already allowed in the SCE procedure; the orientation of the molecular axis system for the Cs (planar) symmetry has been changed in accord with the standard orientation adopted by the latest version of the quantum chemistry code (Gaussian C03 [2]), which is used to generate the input multi-centre molecular wavefunctions ( z-axis perpendicular to the symmetry plane); the abelian subgroup for the Cs point group has been changed from C 1 to Cs; atomic basis functions including g-type GTOs can now be single-center-expanded. Restrictions: Depending on the molecular system under study and on the operating conditions the program may or may not fit into available RAM memory. In this case a feature of the program is to memory map a disk file in order to efficiently access the memory data through a disk device. The parallel GP-GPU implementation limits the number of CPU threads to the number of GPU cores present. Running time: The execution time strongly depends on the molecular target description and on the hardware/OS chosen, it is directly proportional to the ( r,θ,φ) grid size and to the number of angular basis functions used. Thus, from the program printout of the main arrays memory occupancy, the user can approximately derive the expected computer time needed for a given calculation executed in serial mode. For parallel executions the overall efficiency must be further taken into account, and this depends on the no. of processors used as well as on the parallel architecture chosen, so a simple general law is at present not determinable. References:[1] P.J. Hay, W.R. Wadt, J. Chem. Phys. 82 (1985) 270; W.R. Wadt, P.J. Hay, J. Chem. Phys. 284 (1985);P.J. Hay, W.R. Wadt, J. Chem. Phys. 299 (1985). [2] M.J. Frisch et al., Gaussian 03, revision C.02, Gaussian, Inc., Wallingford, CT, 2004.

Code OK3 - An upgraded version of OK2 with beam wobbling function

NASA Astrophysics Data System (ADS)

Ogoyski, A. I.; Kawata, S.; Popov, P. H.

2010-07-01

For computer simulations on heavy ion beam (HIB) irradiation onto a target with an arbitrary shape and structure in heavy ion fusion (HIF), the code OK2 was developed and presented in Computer Physics Communications 161 (2004). Code OK3 is an upgrade of OK2 including an important capability of wobbling beam illumination. The wobbling beam introduces a unique possibility for a smooth mechanism of inertial fusion target implosion, so that sufficient fusion energy is released to construct a fusion reactor in future. New version program summaryProgram title: OK3 Catalogue identifier: ADST_v3_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADST_v3_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 221 517 No. of bytes in distributed program, including test data, etc.: 2 471 015 Distribution format: tar.gz Programming language: C++ Computer: PC (Pentium 4, 1 GHz or more recommended) Operating system: Windows or UNIX RAM: 2048 MBytes Classification: 19.7 Catalogue identifier of previous version: ADST_v2_0 Journal reference of previous version: Comput. Phys. Comm. 161 (2004) 143 Does the new version supersede the previous version?: Yes Nature of problem: In heavy ion fusion (HIF), ion cancer therapy, material processing, etc., a precise beam energy deposition is essentially important [1]. Codes OK1 and OK2 have been developed to simulate the heavy ion beam energy deposition in three-dimensional arbitrary shaped targets [2, 3]. Wobbling beam illumination is important to smooth the beam energy deposition nonuniformity in HIF, so that a uniform target implosion is realized and a sufficient fusion output energy is released. Solution method: OK3 code works on the base of OK1 and OK2 [2, 3]. The code simulates a multi-beam illumination on a target with arbitrary shape and structure, including beam wobbling function. Reasons for new version: The code OK3 is based on OK2 [3] and uses the same algorithm with some improvements, the most important one is the beam wobbling function. Summary of revisions:In the code OK3, beams are subdivided on many bunches. The displacement of each bunch center from the initial beam direction is calculated. Code OK3 allows the beamlet number to vary from bunch to bunch. That reduces the calculation error especially in case of very complicated mesh structure with big internal holes. The target temperature rises during the time of energy deposition. Some procedures are improved to perform faster. The energy conservation is checked up on each step of calculation process and corrected if necessary. New procedures included in OK3 Procedure BeamCenterRot( ) rotates the beam axis around the impinging direction of each beam. Procedure BeamletRot( ) rotates the beamlet axes that belong to each beam. Procedure Rotation( ) sets the coordinates of rotated beams and beamlets in chamber and pellet systems. Procedure BeamletOut( ) calculates the lost energy of ions that have not impinged on the target. Procedure TargetT( ) sets the temperature of the target layer of energy deposition during the irradiation process. Procedure ECL( ) checks up the energy conservation law at each step of the energy deposition process. Procedure ECLt( ) performs the final check up of the energy conservation law at the end of deposition process. Modified procedures in OK3 Procedure InitBeam( ): This procedure initializes the beam radius and coefficients A1, A2, A3, A4 and A5 for Gauss distributed beams [2]. It is enlarged in OK3 and can set beams with radii from 1 to 20 mm. Procedure kBunch( ) is modified to allow beamlet number variation from bunch to bunch during the deposition. Procedure ijkSp( ) and procedure Hole( ) are modified to perform faster. Procedure Espl( ) and procedure ChechE( ) are modified to increase the calculation accuracy. Procedure SD( ) calculates the total relative root-mean-square (RMS) deviation and the total relative peak-to-valley (PTV) deviation in energy deposition non-uniformity. This procedure is not included in code OK2 because of its limited applications (for spherical targets only). It is taken from code OK1 and modified to perform with code OK3. Running time: The execution time depends on the pellet mesh number and the number of beams in the simulated illumination as well as on the beam characteristics (beam radius on the pellet surface, beam subdivision, projectile particle energy and so on). In almost all of the practical running tests performed, the typical running time for one beam deposition is about 30 s on a PC with a CPU of Pentium 4, 2.4 GHz. References:A.I. Ogoyski, et al., Heavy ion beam irradiation non-uniformity in inertial fusion, Phys. Lett. A 315 (2003) 372-377. A.I. Ogoyski, et al., Code OK1 - Simulation of multi-beam irradiation on a spherical target in heavy ion fusion, Comput. Phys. Comm. 157 (2004) 160-172. A.I. Ogoyski, et al., Code OK2 - A simulation code of ion-beam illumination on an arbitrary shape and structure target, Comput. Phys. Comm. 161 (2004) 143-150.

Efficient approach to the free energy of crystals via Monte Carlo simulations

NASA Astrophysics Data System (ADS)

Navascués, G.; Velasco, E.

2015-08-01

We present a general approach to compute the absolute free energy of a system of particles with constrained center of mass based on the Monte Carlo thermodynamic coupling integral method. The version of the Frenkel-Ladd approach [J. Chem. Phys. 81, 3188 (1984)], 10.1063/1.448024, which uses a harmonic coupling potential, is recovered. Also, we propose a different choice, based on one-particle square-well coupling potentials, which is much simpler, more accurate, and free from some of the difficulties of the Frenkel-Ladd method. We apply our approach to hard spheres and compare with the standard harmonic method.

An efficient parallel algorithm for the calculation of canonical MP2 energies.

PubMed

Baker, Jon; Pulay, Peter

2002-09-01

We present the parallel version of a previous serial algorithm for the efficient calculation of canonical MP2 energies (Pulay, P.; Saebo, S.; Wolinski, K. Chem Phys Lett 2001, 344, 543). It is based on the Saebo-Almlöf direct-integral transformation, coupled with an efficient prescreening of the AO integrals. The parallel algorithm avoids synchronization delays by spawning a second set of slaves during the bin-sort prior to the second half-transformation. Results are presented for systems with up to 2000 basis functions. MP2 energies for molecules with 400-500 basis functions can be routinely calculated to microhartree accuracy on a small number of processors (6-8) in a matter of minutes with modern PC-based parallel computers. Copyright 2002 Wiley Periodicals, Inc. J Comput Chem 23: 1150-1156, 2002

Fast self contained exponential random deviate algorithm

NASA Astrophysics Data System (ADS)

Fernández, Julio F.

1997-03-01

An algorithm that generates random numbers with an exponential distribution and is about ten times faster than other well known algorithms has been reported before (J. F. Fernández and J. Rivero, Comput. Phys. 10), 83 (1996). That algorithm requires input of uniform random deviates. We now report a new version of it that needs no input and is nearly as fast. The only limitation we predict thus far for the quality of the output is the amount of computer memory available. Performance results under various tests will be reported. The algorithm works in close analogy to the set up that is often used in statistical physics in order to obtain the Gibb's distribution. N numbers, that are are stored in N registers, change with time according to the rules of the algorithm, keeping their sum constant. Further details will be given.

Differential equations as a tool for community identification.

PubMed

Krawczyk, Małgorzata J

2008-06-01

We consider the task of identification of a cluster structure in random networks. The results of two methods are presented: (i) the Newman algorithm [M. E. J. Newman and M. Girvan, Phys. Rev. E 69, 026113 (2004)]; and (ii) our method based on differential equations. A series of computer experiments is performed to check if in applying these methods we are able to determine the structure of the network. The trial networks consist initially of well-defined clusters and are disturbed by introducing noise into their connectivity matrices. Further, we show that an improvement of the previous version of our method is possible by an appropriate choice of the threshold parameter beta . With this change, the results obtained by the two methods above are similar, and our method works better, for all the computer experiments we have done.

Assessment of TD-DFT methods and of various spin scaled CIS(D) and CC2 versions for the treatment of low-lying valence excitations of large organic dyes

NASA Astrophysics Data System (ADS)

Goerigk, Lars; Grimme, Stefan

2010-05-01

We present an extension of our previously published benchmark set for low-lying valence transitions of large organic dyes [L. Goerigk et al., Phys. Chem. Chem. Phys. 11, 4611 (2009)]. The new set comprises in total 12 molecules, including two charged species and one with a clear charge-transfer transition. Our previous study on TD-DFT methods is repeated for the new test set with a larger basis set. Additionally, we want to shed light on different spin-scaled variants of the configuration interaction singles with perturbative doubles correction [CIS(D)] and the approximate coupled cluster singles and doubles method (CC2). Particularly for CIS(D) we want to clarify, which of the proposed versions can be recommended. Our results indicate that an unpublished SCS-CIS(D) variant, which is implemented into the TURBOMOLE program package, shows worse results than the original CIS(D) method, while other modified versions perform better. An SCS-CIS(D) version with a parameterization, that has already been used in an application by us recently [L. Goerigk and S. Grimme, ChemPhysChem 9, 2467 (2008)], yields the best results. Another SCS-CIS(D) version and the SOS-CIS(D) method [Y. M. Rhee and M. Head-Gordon, J. Phys. Chem. A 111, 5314 (2007)] perform very similar, though. For the electronic transitions considered herein, there is no improvement observed when going from the original CC2 to the SCS-CC2 method but further adjustment of the latter seems to be beneficial. Double-hybrid density functionals belong to best methods tested here. Particularly B2GP-PLYP provides uniformly good results for the complete set and is considered to be close to chemical accuracy within an ab initio theory of color. For conventional hybrid functionals, a Fock-exchange mixing parameter of about 0.4 seems to be optimum in TD-DFT treatments of large chromophores. A range-separated functional such as, e.g., CAM-B3LYP seems also to be promising.

Target simulations with SCROLL non-LTE opacity/emissivity databases.

NASA Astrophysics Data System (ADS)

Klapisch, M.; Colombant, D.; Bar-Shalom, A.

2001-10-01

SCROLL[1], a collisional radiative model and code based on superconfigurations, is able to compute high Z non-LTE opacities and emissivities accurately and efficiently. It was used to create opacity/emissivity databases for Pd, Lu, Au on a 50 temperatures/80 densities grid. Incident radiation field was shown to have no effect on opacities in the case of interest, and was not taken into account. These databases were introduced in the hydrocode FAST1D[2]. SCROLL also gives an ionization temperature Tz which is used in FAST1D to obtain non-LTE corrections to the equation of state. Results will be compared to those of a previous version using Busquet’s algorithm[3]. Work supported by USDOE under a contract with NRL. [1] A. Bar-Shalom, J. Oreg and M. Klapisch, J. Quant. Spectrosc. Radiat. Transfer, 65, 43(2000). [2] J. H. Gardner, A. J. Schmitt, J. P. Dahlburg, C. J. Pawley, S. E. Bodner, S. P. Obenschain, V. Serlin and Y. Aglitskiy, Phys. Plasmas, 5, 1935 (1998). [3] M. Busquet, Phys. Fluids B, 5, 4191 (1993).

Theory-based transport simulations of TFTR L-mode temperature profiles

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bateman, G.

1992-03-01

The temperature profiles from a selection of Tokamak Fusion Test Reactor (TFTR) L-mode discharges (17{ital th} {ital European} {ital Conference} {ital on} {ital Controlled} {ital Fusion} {ital and} {ital Plasma} {ital Heating}, Amsterdam, 1990 (EPS, Petit-Lancy, Switzerland, 1990, p. 114)) are simulated with the 1 (1)/(2) -D baldur transport code (Comput. Phys. Commun. {bold 49}, 275 (1988)) using a combination of theoretically derived transport models, called the Multi-Mode Model (Comments Plasma Phys. Controlled Fusion {bold 11}, 165 (1988)). The present version of the Multi-Mode Model consists of effective thermal diffusivities resulting from trapped electron modes and ion temperature gradient ({eta}{submore » {ital i}}) modes, which dominate in the core of the plasma, together with resistive ballooning modes, which dominate in the periphery. Within the context of this transport model and the TFTR simulations reported here, the scaling of confinement with heating power comes from the temperature dependence of the {eta}{sub {ital i}} and trapped electron modes, while the scaling with current comes mostly from resistive ballooning modes.« less

Quantum corrected Schwarzschild thin-shell wormhole

NASA Astrophysics Data System (ADS)

Jusufi, Kimet

2016-11-01

Recently, Ali and Khalil (Nucl Phys B, 909, 173-185, 2016), based on Bohmian quantum mechanics, derived a quantum corrected version of the Schwarzschild metric. In this paper, we construct a quantum corrected Schwarzschild thin-shell wormhole (QSTSW) and investigate the stability of this wormhole. First we compute the surface stress at the wormhole throat by applying the Darmois-Israel formalism to the modified Schwarzschild metric and show that exotic matter is required at the throat to keep the wormhole stable. We then study the stability analysis of the wormhole by considering phantom-energy for the exotic matter, generalized Chaplygin gas (GCG), and the linearized stability analysis. It is argued that quantum corrections can affect the stability domain of the wormhole.

Simulating electron energy loss spectroscopy with the MNPBEM toolbox

NASA Astrophysics Data System (ADS)

Hohenester, Ulrich

2014-03-01

Within the MNPBEM toolbox, we show how to simulate electron energy loss spectroscopy (EELS) of plasmonic nanoparticles using a boundary element method approach. The methodology underlying our approach closely follows the concepts developed by García de Abajo and coworkers (Garcia de Abajo, 2010). We introduce two classes eelsret and eelsstat that allow in combination with our recently developed MNPBEM toolbox for a simple, robust, and efficient computation of EEL spectra and maps. The classes are accompanied by a number of demo programs for EELS simulation of metallic nanospheres, nanodisks, and nanotriangles, and for electron trajectories passing by or penetrating through the metallic nanoparticles. We also discuss how to compute electric fields induced by the electron beam and cathodoluminescence. Catalogue identifier: AEKJ_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEKJ_v2_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 38886 No. of bytes in distributed program, including test data, etc.: 1222650 Distribution format: tar.gz Programming language: Matlab 7.11.0 (R2010b). Computer: Any which supports Matlab 7.11.0 (R2010b). Operating system: Any which supports Matlab 7.11.0 (R2010b). RAM:≥1 GB Classification: 18. Catalogue identifier of previous version: AEKJ_v1_0 Journal reference of previous version: Comput. Phys. Comm. 183 (2012) 370 External routines: MESH2D available at www.mathworks.com Does the new version supersede the previous version?: Yes Nature of problem: Simulation of electron energy loss spectroscopy (EELS) for plasmonic nanoparticles. Solution method: Boundary element method using electromagnetic potentials. Reasons for new version: The new version of the toolbox includes two additional classes for the simulation of electron energy loss spectroscopy (EELS) of plasmonic nanoparticles, and corrects a few minor bugs and inconsistencies. Summary of revisions: New classes “eelsstat” and “eelsret” for the simulation of electron energy loss spectroscopy (EELS) of plasmonic nanoparticles have been added. A few minor errors in the implementation of dipole excitation have been corrected. Running time: Depending on surface discretization between seconds and hours.

MC3, Version 1

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cawkwell, Marc Jon

2016-09-09

The MC3 code is used to perform Monte Carlo simulations in the isothermal-isobaric ensemble (constant number of particles, temperature, and pressure) on molecular crystals. The molecules within the periodic simulation cell are treated as rigid bodies, alleviating the requirement for a complex interatomic potential. Intermolecular interactions are described using generic, atom-centered pair potentials whose parameterization is taken from the literature [D. E. Williams, J. Comput. Chem., 22, 1154 (2001)] and electrostatic interactions arising from atom-centered, fixed, point partial charges. The primary uses of the MC3 code are the computation of i) the temperature and pressure dependence of lattice parameters andmore » thermal expansion coefficients, ii) tensors of elastic constants and compliances via the Parrinello and Rahman’s fluctuation formula [M. Parrinello and A. Rahman, J. Chem. Phys., 76, 2662 (1982)], and iii) the investigation of polymorphic phase transformations. The MC3 code is written in Fortran90 and requires LAPACK and BLAS linear algebra libraries to be linked during compilation. Computationally expensive loops are accelerated using OpenMP.« less

Asymptotics of quantum weighted Hurwitz numbers

NASA Astrophysics Data System (ADS)

Harnad, J.; Ortmann, Janosch

2018-06-01

This work concerns both the semiclassical and zero temperature asymptotics of quantum weighted double Hurwitz numbers. The partition function for quantum weighted double Hurwitz numbers can be interpreted in terms of the energy distribution of a quantum Bose gas with vanishing fugacity. We compute the leading semiclassical term of the partition function for three versions of the quantum weighted Hurwitz numbers, as well as lower order semiclassical corrections. The classical limit is shown to reproduce the simple single and double Hurwitz numbers studied by Okounkov and Pandharipande (2000 Math. Res. Lett. 7 447–53, 2000 Lett. Math. Phys. 53 59–74). The KP-Toda τ-function that serves as generating function for the quantum Hurwitz numbers is shown to have the τ-function of Okounkov and Pandharipande (2000 Math. Res. Lett. 7 447–53, 2000 Lett. Math. Phys. 53 59–74) as its leading term in the classical limit, and, with suitable scaling, the same holds for the partition function, the weights and expectations of Hurwitz numbers. We also compute the zero temperature limit of the partition function and quantum weighted Hurwitz numbers. The KP or Toda τ-function serving as generating function for the quantum Hurwitz numbers are shown to give the one for Belyi curves in the zero temperature limit and, with suitable scaling, the same holds true for the partition function, the weights and the expectations of Hurwitz numbers.

Inclusive breakup calculations in angular momentum basis: Application to 7Li+58Ni

NASA Astrophysics Data System (ADS)

Lei, Jin

2018-03-01

The angular momentum basis method is introduced to solve the inclusive breakup problem within the model proposed by Ichimura, Austern, and Vincent [Phys. Rev. C 32, 431 (1985), 10.1103/PhysRevC.32.431]. This method is based on the geometric transformation between different Jacobi coordinates, in which the particle spins can be included in a natural and efficient way. To test the validity of this partial wave expansion method, a benchmark calculation is done comparing with the one given by Lei and Moro [Phys. Rev. C 92, 044616 (2015), 10.1103/PhysRevC.92.044616]. In addition, using the distorted-wave Born approximation version of the IAV model, applications to 7Li+58Ni reactions at energies around Coulomb barrier are presented and compared with available data.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Durt, Thomas; Fiurasek, Jaromir; Department of Optics, Palacky University, 17. listopadu 50, 77200 Olomouc

The possibility of cloning a d-dimensional quantum system without an ancilla is explored, extending on the economical phase-covariant cloning machine for qubits found in Phys. Rev. A 60, 2764 (1999). We prove the impossibility of constructing an economical version of the optimal universal 1{yields}2 cloning machine in any dimension. We also show, using an ansatz on the generic form of cloning machines, that the d-dimensional 1{yields}2 phase-covariant cloner, which optimally clones all balanced superpositions with arbitrary phases, can be realized economically only in dimension d=2. The used ansatz is supported by numerical evidence up to d=7. An economical phase-covariant clonermore » can nevertheless be constructed for d>2, albeit with a slightly lower fidelity than that of the optimal cloner requiring an ancilla. Finally, using again an ansatz on cloning machines, we show that an economical version of the 1{yields}2 Fourier-covariant cloner, which optimally clones the computational basis and its Fourier transform, is also possible only in dimension d=2.« less

Economical quantum cloning in any dimension

NASA Astrophysics Data System (ADS)

Durt, Thomas; Fiurášek, Jaromír; Cerf, Nicolas J.

2005-11-01

The possibility of cloning a d -dimensional quantum system without an ancilla is explored, extending on the economical phase-covariant cloning machine for qubits found in Phys. Rev. A 60, 2764 (1999). We prove the impossibility of constructing an economical version of the optimal universal 1→2 cloning machine in any dimension. We also show, using an ansatz on the generic form of cloning machines, that the d -dimensional 1→2 phase-covariant cloner, which optimally clones all balanced superpositions with arbitrary phases, can be realized economically only in dimension d=2 . The used ansatz is supported by numerical evidence up to d=7 . An economical phase-covariant cloner can nevertheless be constructed for d>2 , albeit with a slightly lower fidelity than that of the optimal cloner requiring an ancilla. Finally, using again an ansatz on cloning machines, we show that an economical version of the 1→2 Fourier-covariant cloner, which optimally clones the computational basis and its Fourier transform, is also possible only in dimension d=2 .

Hybrid parallelization of the XTOR-2F code for the simulation of two-fluid MHD instabilities in tokamaks

NASA Astrophysics Data System (ADS)

Marx, Alain; Lütjens, Hinrich

2017-03-01

A hybrid MPI/OpenMP parallel version of the XTOR-2F code [Lütjens and Luciani, J. Comput. Phys. 229 (2010) 8130] solving the two-fluid MHD equations in full tokamak geometry by means of an iterative Newton-Krylov matrix-free method has been developed. The present work shows that the code has been parallelized significantly despite the numerical profile of the problem solved by XTOR-2F, i.e. a discretization with pseudo-spectral representations in all angular directions, the stiffness of the two-fluid stability problem in tokamaks, and the use of a direct LU decomposition to invert the physical pre-conditioner at every Krylov iteration of the solver. The execution time of the parallelized version is an order of magnitude smaller than the sequential one for low resolution cases, with an increasing speedup when the discretization mesh is refined. Moreover, it allows to perform simulations with higher resolutions, previously forbidden because of memory limitations.

A new version of Scilab software package for the study of dynamical systems

NASA Astrophysics Data System (ADS)

Bordeianu, C. C.; Felea, D.; Beşliu, C.; Jipa, Al.; Grossu, I. V.

2009-11-01

This work presents a new version of a software package for the study of chaotic flows, maps and fractals [1]. The codes were written using Scilab, a software package for numerical computations providing a powerful open computing environment for engineering and scientific applications. It was found that Scilab provides various functions for ordinary differential equation solving, Fast Fourier Transform, autocorrelation, and excellent 2D and 3D graphical capabilities. The chaotic behaviors of the nonlinear dynamics systems were analyzed using phase-space maps, autocorrelation functions, power spectra, Lyapunov exponents and Kolmogorov-Sinai entropy. Various well-known examples are implemented, with the capability of the users inserting their own ODE or iterative equations. New version program summaryProgram title: Chaos v2.0 Catalogue identifier: AEAP_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEAP_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 1275 No. of bytes in distributed program, including test data, etc.: 7135 Distribution format: tar.gz Programming language: Scilab 5.1.1. Scilab 5.1.1 should be installed before running the program. Information about the installation can be found at http://wiki.scilab.org/howto/install/windows. Computer: PC-compatible running Scilab on MS Windows or Linux Operating system: Windows XP, Linux RAM: below 150 Megabytes Classification: 6.2 Catalogue identifier of previous version: AEAP_v1_0 Journal reference of previous version: Comput. Phys. Comm. 178 (2008) 788 Does the new version supersede the previous version?: Yes Nature of problem: Any physical model containing linear or nonlinear ordinary differential equations (ODE). Solution method: Numerical solving of ordinary differential equations for the study of chaotic flows. The chaotic behavior of the nonlinear dynamical system is analyzed using Poincare sections, phase-space maps, autocorrelation functions, power spectra, Lyapunov exponents and Kolmogorov-Sinai entropies. Numerical solving of iterative equations for the study of maps and fractals. Reasons for new version: The program has been updated to use the new version 5.1.1 of Scilab with new graphical capabilities [2]. Moreover, new use cases have been added which make the handling of the program easier and more efficient. Summary of revisions: A new use case concerning coupled predator-prey models has been added [3]. Three new use cases concerning fractals (Sierpinsky gasket, Barnsley's Fern and Tree) have been added [3]. The graphical user interface (GUI) of the program has been reconstructed to include the new use cases. The program has been updated to use Scilab 5.1.1 with the new graphical capabilities. Additional comments: The program package contains 12 subprograms. interface.sce - the graphical user interface (GUI) that permits the choice of a routine as follows 1.sci - Lorenz dynamical system 2.sci - Chua dynamical system 3.sci - Rosler dynamical system 4.sci - Henon map 5.sci - Lyapunov exponents for Lorenz dynamical system 6.sci - Lyapunov exponent for the logistic map 7.sci - Shannon entropy for the logistic map 8.sci - Coupled predator-prey model 1f.sci - Sierpinsky gasket 2f.sci - Barnsley's Fern 3f.sci - Barnsley's Tree Running time: 10 to 20 seconds for problems that do not involve Lyapunov exponents calculation; 60 to 1000 seconds for problems that involve high orders ODE, Lyapunov exponents calculation and fractals. References: C.C. Bordeianu, C. Besliu, Al. Jipa, D. Felea, I. V. Grossu, Comput. Phys. Comm. 178 (2008) 788. S. Campbell, J.P. Chancelier, R. Nikoukhah, Modeling and Simulation in Scilab/Scicos, Springer, 2006. R.H. Landau, M.J. Paez, C.C. Bordeianu, A Survey of Computational Physics, Introductory Computational Science, Princeton University Press, 2008.

Frequency-domain algorithm for the Lorenz-gauge gravitational self-force

NASA Astrophysics Data System (ADS)

Akcay, Sarp; Warburton, Niels; Barack, Leor

2013-11-01

State-of-the-art computations of the gravitational self-force (GSF) on massive particles in black hole spacetimes involve numerical evolution of the metric perturbation equations in the time domain, which is computationally very costly. We present here a new strategy based on a frequency-domain treatment of the perturbation equations, which offers considerable computational saving. The essential ingredients of our method are (i) a Fourier-harmonic decomposition of the Lorenz-gauge metric perturbation equations and a numerical solution of the resulting coupled set of ordinary equations with suitable boundary conditions; (ii) a generalized version of the method of extended homogeneous solutions [L. Barack, A. Ori, and N. Sago, Phys. Rev. D 78, 084021 (2008)] used to circumvent the Gibbs phenomenon that would otherwise hamper the convergence of the Fourier mode sum at the particle’s location; (iii) standard mode-sum regularization, which finally yields the physical GSF as a sum over regularized modal contributions. We present a working code that implements this strategy to calculate the Lorenz-gauge GSF along eccentric geodesic orbits around a Schwarzschild black hole. The code is far more efficient than existing time-domain methods; the gain in computation speed (at a given precision) is about an order of magnitude at an eccentricity of 0.2, and up to 3 orders of magnitude for circular or nearly circular orbits. This increased efficiency was crucial in enabling the recently reported calculation of the long-term orbital evolution of an extreme mass ratio inspiral [N. Warburton, S. Akcay, L. Barack, J. R. Gair, and N. Sago, Phys. Rev. D 85, 061501(R) (2012)]. Here we provide full technical details of our method to complement the above report.

The nonrelativistic limit of (central-extended) Poincaré group and some consequences for quantum actualization

NASA Astrophysics Data System (ADS)

Ardenghi, Juan S.; Castagnino, M.; Campoamor-Stursberg, R.

2009-10-01

The nonrelativistic limit of the centrally extended Poincaré group is considered and their consequences in the modal Hamiltonian interpretation of quantum mechanics are discussed [O. Lombardi and M. Castagnino, Stud. Hist. Philos. Mod. Phys 39, 380 (2008); J. Phys, Conf. Ser. 128, 012014 (2008)]. Through the assumption that in quantum field theory the Casimir operators of the Poincaré group actualize, the nonrelativistic limit of the latter group yields to the actualization of the Casimir operators of the Galilei group, which is in agreement with the actualization rule of previous versions of modal Hamiltonian interpretation [Ardenghi et al., Found. Phys. (submitted)].

Ultra-low-energy analog straintronics using multiferroic composites

NASA Astrophysics Data System (ADS)

Roy, Kuntal

2014-03-01

Multiferroic devices, i.e., a magnetostrictive nanomagnet strain-coupled with a piezoelectric layer, are promising as binary switches for ultra-low-energy digital computing in beyond Moore's law era [Roy, K. Appl. Phys. Lett. 103, 173110 (2013), Roy, K. et al. Appl. Phys. Lett. 99, 063108 (2011), Phys. Rev. B 83, 224412 (2011), Scientific Reports (Nature Publishing Group) 3, 3038 (2013), J. Appl. Phys. 112, 023914 (2012)]. We show here that such multiferroic devices, apart from performing digital computation, can be also utilized for analog computing purposes, e.g., voltage amplification, filter etc. The analog computing capability is conceived by considering that magnetization's mean orientation shifts gradually although nanomagnet's potential minima changes abruptly. Using tunneling magnetoresistance (TMR) measurement, a continuous output voltage while varying the input voltage can be produced. Stochastic Landau-Lifshitz-Gilbert (LLG) equation in the presence of room-temperature (300 K) thermal fluctuations is solved to demonstrate the analog computing capability of such multiferroic devices. This work was supported in part by FAME, one of six centers of STARnet, a Semiconductor Research Corporation program sponsored by MARCO and DARPA.

BSR: B-spline atomic R-matrix codes

NASA Astrophysics Data System (ADS)

Zatsarinny, Oleg

2006-02-01

BSR is a general program to calculate atomic continuum processes using the B-spline R-matrix method, including electron-atom and electron-ion scattering, and radiative processes such as bound-bound transitions, photoionization and polarizabilities. The calculations can be performed in LS-coupling or in an intermediate-coupling scheme by including terms of the Breit-Pauli Hamiltonian. New version program summaryTitle of program: BSR Catalogue identifier: ADWY Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADWY Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Computers on which the program has been tested: Microway Beowulf cluster; Compaq Beowulf cluster; DEC Alpha workstation; DELL PC Operating systems under which the new version has been tested: UNIX, Windows XP Programming language used: FORTRAN 95 Memory required to execute with typical data: Typically 256-512 Mwords. Since all the principal dimensions are allocatable, the available memory defines the maximum complexity of the problem No. of bits in a word: 8 No. of processors used: 1 Has the code been vectorized or parallelized?: no No. of lines in distributed program, including test data, etc.: 69 943 No. of bytes in distributed program, including test data, etc.: 746 450 Peripherals used: scratch disk store; permanent disk store Distribution format: tar.gz Nature of physical problem: This program uses the R-matrix method to calculate electron-atom and electron-ion collision processes, with options to calculate radiative data, photoionization, etc. The calculations can be performed in LS-coupling or in an intermediate-coupling scheme, with options to include Breit-Pauli terms in the Hamiltonian. Method of solution: The R-matrix method is used [P.G. Burke, K.A. Berrington, Atomic and Molecular Processes: An R-Matrix Approach, IOP Publishing, Bristol, 1993; P.G. Burke, W.D. Robb, Adv. At. Mol. Phys. 11 (1975) 143; K.A. Berrington, W.B. Eissner, P.H. Norrington, Comput. Phys. Comm. 92 (1995) 290].

An efficient shooting algorithm for Evans function calculations in large systems

NASA Astrophysics Data System (ADS)

Humpherys, Jeffrey; Zumbrun, Kevin

2006-08-01

In Evans function computations of the spectra of asymptotically constant-coefficient linear operators, a basic issue is the efficient and numerically stable computation of subspaces evolving according to the associated eigenvalue ODE. For small systems, a fast, shooting algorithm may be obtained by representing subspaces as single exterior products [J.C. Alexander, R. Sachs, Linear instability of solitary waves of a Boussinesq-type equation: A computer assisted computation, Nonlinear World 2 (4) (1995) 471-507; L.Q. Brin, Numerical testing of the stability of viscous shock waves, Ph.D. Thesis, Indiana University, Bloomington, 1998; L.Q. Brin, Numerical testing of the stability of viscous shock waves, Math. Comp. 70 (235) (2001) 1071-1088; L.Q. Brin, K. Zumbrun, Analytically varying eigenvectors and the stability of viscous shock waves, in: Seventh Workshop on Partial Differential Equations, Part I, 2001, Rio de Janeiro, Mat. Contemp. 22 (2002) 19-32; T.J. Bridges, G. Derks, G. Gottwald, Stability and instability of solitary waves of the fifth-order KdV equation: A numerical framework, Physica D 172 (1-4) (2002) 190-216]. For large systems, however, the dimension of the exterior-product space quickly becomes prohibitive, growing as (n/k), where n is the dimension of the system written as a first-order ODE and k (typically ˜n/2) is the dimension of the subspace. We resolve this difficulty by the introduction of a simple polar coordinate algorithm representing “pure” (monomial) products as scalar multiples of orthonormal bases, for which the angular equation is a numerically optimized version of the continuous orthogonalization method of Drury-Davey [A. Davey, An automatic orthonormalization method for solving stiff boundary value problems, J. Comput. Phys. 51 (2) (1983) 343-356; L.O. Drury, Numerical solution of Orr-Sommerfeld-type equations, J. Comput. Phys. 37 (1) (1980) 133-139] and the radial equation is evaluable by quadrature. Notably, the polar-coordinate method preserves the important property of analyticity with respect to parameters.

Introducing PROFESS 2.0: A parallelized, fully linear scaling program for orbital-free density functional theory calculations

NASA Astrophysics Data System (ADS)

Hung, Linda; Huang, Chen; Shin, Ilgyou; Ho, Gregory S.; Lignères, Vincent L.; Carter, Emily A.

2010-12-01

Orbital-free density functional theory (OFDFT) is a first principles quantum mechanics method to find the ground-state energy of a system by variationally minimizing with respect to the electron density. No orbitals are used in the evaluation of the kinetic energy (unlike Kohn-Sham DFT), and the method scales nearly linearly with the size of the system. The PRinceton Orbital-Free Electronic Structure Software (PROFESS) uses OFDFT to model materials from the atomic scale to the mesoscale. This new version of PROFESS allows the study of larger systems with two significant changes: PROFESS is now parallelized, and the ion-electron and ion-ion terms scale quasilinearly, instead of quadratically as in PROFESS v1 (L. Hung and E.A. Carter, Chem. Phys. Lett. 475 (2009) 163). At the start of a run, PROFESS reads the various input files that describe the geometry of the system (ion positions and cell dimensions), the type of elements (defined by electron-ion pseudopotentials), the actions you want it to perform (minimize with respect to electron density and/or ion positions and/or cell lattice vectors), and the various options for the computation (such as which functionals you want it to use). Based on these inputs, PROFESS sets up a computation and performs the appropriate optimizations. Energies, forces, stresses, material geometries, and electron density configurations are some of the values that can be output throughout the optimization. New version program summaryProgram Title: PROFESS Catalogue identifier: AEBN_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEBN_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 68 721 No. of bytes in distributed program, including test data, etc.: 1 708 547 Distribution format: tar.gz Programming language: Fortran 90 Computer: Intel with ifort; AMD Opteron with pathf90 Operating system: Linux Has the code been vectorized or parallelized?: Yes. Parallelization is implemented through domain composition using MPI. RAM: Problem dependent, but 2 GB is sufficient for up to 10,000 ions. Classification: 7.3 External routines: FFTW 2.1.5 ( http://www.fftw.org) Catalogue identifier of previous version: AEBN_v1_0 Journal reference of previous version: Comput. Phys. Comm. 179 (2008) 839 Does the new version supersede the previous version?: Yes Nature of problem: Given a set of coordinates describing the initial ion positions under periodic boundary conditions, recovers the ground state energy, electron density, ion positions, and cell lattice vectors predicted by orbital-free density functional theory. The computation of all terms is effectively linear scaling. Parallelization is implemented through domain decomposition, and up to ˜10,000 ions may be included in the calculation on just a single processor, limited by RAM. For example, when optimizing the geometry of ˜50,000 aluminum ions (plus vacuum) on 48 cores, a single iteration of conjugate gradient ion geometry optimization takes ˜40 minutes wall time. However, each CG geometry step requires two or more electron density optimizations, so step times will vary. Solution method: Computes energies as described in text; minimizes this energy with respect to the electron density, ion positions, and cell lattice vectors. Reasons for new version: To allow much larger systems to be simulated using PROFESS. Restrictions: PROFESS cannot use nonlocal (such as ultrasoft) pseudopotentials. A variety of local pseudopotential files are available at the Carter group website ( http://www.princeton.edu/mae/people/faculty/carter/homepage/research/localpseudopotentials/). Also, due to the current state of the kinetic energy functionals, PROFESS is only reliable for main group metals and some properties of semiconductors. Running time: Problem dependent: the test example provided with the code takes less than a second to run. Timing results for large scale problems are given in the PROFESS paper and Ref. [1].

TaylUR 3, a multivariate arbitrary-order automatic differentiation package for Fortran 95

NASA Astrophysics Data System (ADS)

von Hippel, G. M.

2010-03-01

This new version of TaylUR is based on a completely new core, which now is able to compute the numerical values of all of a complex-valued function's partial derivatives up to an arbitrary order, including mixed partial derivatives. New version program summaryProgram title: TaylUR Catalogue identifier: ADXR_v3_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADXR_v3_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GPLv2 No. of lines in distributed program, including test data, etc.: 6750 No. of bytes in distributed program, including test data, etc.: 19 162 Distribution format: tar.gz Programming language: Fortran 95 Computer: Any computer with a conforming Fortran 95 compiler Operating system: Any system with a conforming Fortran 95 compiler Classification: 4.12, 4.14 Catalogue identifier of previous version: ADXR_v2_0 Journal reference of previous version: Comput. Phys. Comm. 176 (2007) 710 Does the new version supersede the previous version?: Yes Nature of problem: Problems that require potentially high orders of partial derivatives with respect to several variables or derivatives of complex-valued functions, such as e.g. momentum or mass expansions of Feynman diagrams in perturbative QFT, and which previous versions of this TaylUR [1,2] cannot handle due to their lack of support for mixed partial derivatives. Solution method: Arithmetic operators and Fortran intrinsics are overloaded to act correctly on objects of a defined type taylor, which encodes a function along with its first few partial derivatives with respect to the user-defined independent variables. Derivatives of products and composite functions are computed using multivariate forms [3] of Leibniz's rule D(fg)=∑{ν!}/{μ!(μ-ν)!}DfDg where ν=(ν,…,ν), |ν|=∑j=1dν, ν!=∏j=1dν!, Df=∂f/(∂x⋯∂x), and μ<ν iff either |μ|<|ν| or |μ|=|ν|,μ=ν,…,μ=ν,μ<ν for some k∈{0,…,d-1}, and of Fàa di Bruno's formula D(f○g)=∑p=1|ν|(f○g)∑s=1|ν|∑,…,k;λ,…,λ)}ν!/(∏j=1sk!λ!)(g)k where the sum is over {(k,…,k;λ,…,λ)∈Z:k>0,0<λ<⋯<λ, ∑i=1sk=p,∑i=1skλ=ν}. An indexed storage system is used to store the higher-order derivative tensors in a one-dimensional array. The relevant indices (k,…,k;λ,…,λ) and the weights occurring in the sums in Leibniz's and Fàa di Bruno's formula are precomputed at startup and stored in static arrays for later use. Reasons for new version: The earlier version lacked support for mixed partial derivatives, but a number of projects of interest required them. Summary of revisions: The internal representation of a taylor object has changed to a one-dimensional array which contains the partial derivatives in ascending order, and in lexicographic order of the corresponding multiindex within the same order. The necessary mappings between multiindices and indices into the taylor objects' internal array are computed at startup. To support the change to a genuinely multivariate taylor type, the DERIVATIVE function is now implemented via an interface that accepts both the older format derivative(f,mu,n)=∂μnf and also a new format derivative(f,mu(:))=Df that allows access to mixed partial derivatives. Another related extension to the functionality of the module is the HESSIAN function that returns the Hessian matrix of second derivatives of its argument. Since the calculation of all mixed partial derivatives can be very costly, and in many cases only some subset is actually needed, a masking facility has been added. Calling the subroutine DEACTIVATE_DERIVATIVE with a multiindex as an argument will deactivate the calculation of the partial derivative belonging to that multiindex, and of all partial derivatives it can feed into. Similarly, calling the subroutine ACTIVATE_DERIVATIVE will activate the calculation of the partial derivative belonging to its argument, and of all partial derivatives that can feed into it. Moreover, it is possible to turn off the computation of mixed derivatives altogether by setting Diagonal_taylors to .TRUE.. It should be noted that any change of Diagonal_taylors or Taylor_order invalidates all existing taylor objects. To aid the better integration of TaylUR into the HPSrc library [4], routines SET_DERIVATIVE and SET_ALL_DERIVATIVES are provided as a means of manually constructing a taylor object with given derivatives. Restrictions: Memory and CPU time constraints may restrict the number of variables and Taylor expansion order that can be achieved. Loss of numerical accuracy due to cancellation may become an issue at very high orders. Unusual features: These are the same as in previous versions, but are enumerated again here for clarity. The complex conjugation operation assumes all independent variables to be real. The functions REAL and AIMAG do not convert to real type, but return a result of type taylor (with the real/imaginary part of each derivative taken) instead. The user-defined functions VALUE, REALVALUE and IMAGVALUE, which return the value of a taylor object as a complex number, and the real and imaginary part of this value, respectively, as a real number are also provided. Fortran 95 intrinsics that are defined only for arguments of real type ( ACOS, AINT, ANINT, ASIN, ATAN, ATAN2, CEILING, DIM, FLOOR, INT, LOG10, MAX, MAXLOC, MAXVAL, MIN, MINLOC, MINVAL, MOD, MODULO, NINT, SIGN) will silently take the real part of taylor-valued arguments unless the module variable Real_args_warn is set to .TRUE., in which case they will return a quiet NaN value (if supported by the compiler) when called with a taylor argument whose imaginary part exceeds the module variable Real_args_tol. In those cases where the derivative of a function becomes undefined at certain points (as for ABS, AINT, ANINT, MAX, MIN, MOD, and MODULO), while the value is well defined, the derivative fields will be filled with quiet NaN values (if supported by the compiler). Additional comments: This version of TaylUR is released under the second version of the GNU General Public License (GPLv2). Therefore anyone is free to use or modify the code for their own calculations. As part of the licensing, it is requested that any publications including results from the use of TaylUR or any modification derived from it cite Refs. [1,2] as well as this paper. Finally, users are also requested to communicate to the author details of such publications, as well as of any bugs found or of required or useful modifications made or desired by them. Running time: The running time of TaylUR operations grows rapidly with both the number of variables and the Taylor expansion order. Judicious use of the masking facility to drop unneeded higher derivatives can lead to significant accelerations, as can activation of the Diagonal_taylors variable whenever mixed partial derivatives are not needed. Acknowledgments: The author thanks Alistair Hart for helpful comments and suggestions. This work is supported by the Deutsche Forschungsgemeinschaft in the SFB/TR 09. References:G.M. von Hippel, TaylUR, an arbitrary-order diagonal automatic differentiation package for Fortran 95, Comput. Phys. Comm. 174 (2006) 569. G.M. von Hippel, New version announcement for TaylUR, an arbitrary-order diagonal automatic differentiation package for Fortran 95, Comput. Phys. Comm. 176 (2007) 710. G.M. Constantine, T.H. Savits, A multivariate Faa di Bruno formula with applications, Trans. Amer. Math. Soc. 348 (2) (1996) 503. A. Hart, G.M. von Hippel, R.R. Horgan, E.H. Müller, Automated generation of lattice QCD Feynman rules, Comput. Phys. Comm. 180 (2009) 2698, doi:10.1016/j.cpc.2009.04.021, arXiv:0904.0375.

Effective-range function methods for charged particle collisions

NASA Astrophysics Data System (ADS)

Gaspard, David; Sparenberg, Jean-Marc

2018-04-01

Different versions of the effective-range function method for charged particle collisions are studied and compared. In addition, a novel derivation of the standard effective-range function is presented from the analysis of Coulomb wave functions in the complex plane of the energy. The recently proposed effective-range function denoted as Δℓ [Ramírez Suárez and Sparenberg, Phys. Rev. C 96, 034601 (2017), 10.1103/PhysRevC.96.034601] and an earlier variant [Hamilton et al., Nucl. Phys. B 60, 443 (1973), 10.1016/0550-3213(73)90193-4] are related to the standard function. The potential interest of Δℓ for the study of low-energy cross sections and weakly bound states is discussed in the framework of the proton-proton S10 collision. The resonant state of the proton-proton collision is successfully computed from the extrapolation of Δℓ instead of the standard function. It is shown that interpolating Δℓ can lead to useful extrapolation to negative energies, provided scattering data are known below one nuclear Rydberg energy (12.5 keV for the proton-proton system). This property is due to the connection between Δℓ and the effective-range function by Hamilton et al. that is discussed in detail. Nevertheless, such extrapolations to negative energies should be used with caution because Δℓ is not analytic at zero energy. The expected analytic properties of the main functions are verified in the complex energy plane by graphical color-based representations.

Hyper-Fractal Analysis: A visual tool for estimating the fractal dimension of 4D objects

NASA Astrophysics Data System (ADS)

Grossu, I. V.; Grossu, I.; Felea, D.; Besliu, C.; Jipa, Al.; Esanu, T.; Bordeianu, C. C.; Stan, E.

2013-04-01

This work presents a new version of a Visual Basic 6.0 application for estimating the fractal dimension of images and 3D objects (Grossu et al. (2010) [1]). The program was extended for working with four-dimensional objects stored in comma separated values files. This might be of interest in biomedicine, for analyzing the evolution in time of three-dimensional images. New version program summaryProgram title: Hyper-Fractal Analysis (Fractal Analysis v03) Catalogue identifier: AEEG_v3_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEEG_v3_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: Standard CPC license, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 745761 No. of bytes in distributed program, including test data, etc.: 12544491 Distribution format: tar.gz Programming language: MS Visual Basic 6.0 Computer: PC Operating system: MS Windows 98 or later RAM: 100M Classification: 14 Catalogue identifier of previous version: AEEG_v2_0 Journal reference of previous version: Comput. Phys. Comm. 181 (2010) 831-832 Does the new version supersede the previous version? Yes Nature of problem: Estimating the fractal dimension of 4D images. Solution method: Optimized implementation of the 4D box-counting algorithm. Reasons for new version: Inspired by existing applications of 3D fractals in biomedicine [3], we extended the optimized version of the box-counting algorithm [1, 2] to the four-dimensional case. This might be of interest in analyzing the evolution in time of 3D images. The box-counting algorithm was extended in order to support 4D objects, stored in comma separated values files. A new form was added for generating 2D, 3D, and 4D test data. The application was tested on 4D objects with known dimension, e.g. the Sierpinski hypertetrahedron gasket, Df=ln(5)/ln(2) (Fig. 1). The algorithm could be extended, with minimum effort, to higher number of dimensions. Easy integration with other applications by using the very simple comma separated values file format for storing multi-dimensional images. Implementation of χ2 test as a criterion for deciding whether an object is fractal or not. User friendly graphical interface. Hyper-Fractal Analysis-Test on the Sierpinski hypertetrahedron 4D gasket (Df=ln(5)/ln(2)≅2.32). Running time: In a first approximation, the algorithm is linear [2]. References: [1] V. Grossu, D. Felea, C. Besliu, Al. Jipa, C.C. Bordeianu, E. Stan, T. Esanu, Computer Physics Communications, 181 (2010) 831-832. [2] I.V. Grossu, C. Besliu, M.V. Rusu, Al. Jipa, C. C. Bordeianu, D. Felea, Computer Physics Communications, 180 (2009) 1999-2001. [3] J. Ruiz de Miras, J. Navas, P. Villoslada, F.J. Esteban, Computer Methods and Programs in Biomedicine, 104 Issue 3 (2011) 452-460.

Dr TIM: Ray-tracer TIM, with additional specialist scientific capabilities

NASA Astrophysics Data System (ADS)

Oxburgh, Stephen; Tyc, Tomáš; Courtial, Johannes

2014-03-01

We describe several extensions to TIM, a raytracing program for ray-optics research. These include relativistic raytracing; simulation of the external appearance of Eaton lenses, Luneburg lenses and generalised focusing gradient-index lens (GGRIN) lenses, which are types of perfect imaging devices; raytracing through interfaces between spaces with different optical metrics; and refraction with generalised confocal lenslet arrays, which are particularly versatile METATOYs. Catalogue identifier: AEKY_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEKY_v2_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licencing provisions: GNU General Public License No. of lines in distributed program, including test data, etc.: 106905 No. of bytes in distributed program, including test data, etc.: 6327715 Distribution format: tar.gz Programming language: Java. Computer: Any computer capable of running the Java Virtual Machine (JVM) 1.6. Operating system: Any, developed under Mac OS X Version 10.6 and 10.8.3. RAM: Typically 130 MB (interactive version running under Mac OS X Version 10.8.3) Classification: 14, 18. Catalogue identifier of previous version: AEKY_v1_0 Journal reference of previous version: Comput. Phys. Comm. 183(2012)711 External routines: JAMA [1] (source code included) Does the new version supersede the previous version?: Yes Nature of problem: Visualisation of scenes that include scene objects that create wave-optically forbidden light-ray fields. Solution method: Ray tracing. Reasons for new version: Significant extension of the capabilities (see Summary of revisions), as demanded by our research. Summary of revisions: Added capabilities include the simulation of different types of camera moving at relativistic speeds relative to the scene; visualisation of the external appearance of generalised focusing gradient-index (GGRIN) lenses, including Maxwell fisheye, Eaton and Luneburg lenses; calculation of refraction at the interface between spaces with different optical metrics; and handling of generalised confocal lenslet arrays (gCLAs), a new type of METATOY. Unusual features: Specifically designed to visualise wave-optically forbidden light-ray fields; can visualise ray trajectories and geometric optic transformations; can simulate photos taken with different types of camera moving at relativistic speeds, interfaces between spaces with different optical metrics, the view through METATOYs and generalised focusing gradient-index lenses; can create anaglyphs (for viewing with coloured “3D glasses”), HDMI-1.4a standard 3D images, and random-dot autostereograms of the scene; integrable into web pages. Running time: Problem-dependent; typically seconds for a simple scene. References: [1] JAMA: A Java Matrix Package, http://math.nist.gov/javanumerics/jama/

Estimation of shear viscosity based on transverse momentum correlations

NASA Astrophysics Data System (ADS)

STAR Collaboration; Sharma, Monika; STAR Collaboration

2009-11-01

Event anisotropy measurements at RHIC suggest the strongly interacting matter created in heavy ion collisions flows with very little shear viscosity. Precise determination of “shear viscosity-to-entropy” ratio is currently a subject of extensive study [S. Gavin and M. Abdel-Aziz, Phys. Rev. Lett. 97 (2006) 162302]. We present preliminary results of measurements of the evolution of transverse momentum correlation function with collision centrality of Au+Au interactions at s=200 GeV. We compare two differential correlation functions, namely inclusive [J. Adams et al. (STAR Collaboration), Phys. Rev. C 72 (2005) 044902] and a differential version of the correlation measure C˜ introduced by Gavin et al. [S. Gavin and M. Abdel-Aziz, Phys. Rev. Lett. 97 (2006) 162302; M. Sharma and C. A. Pruneau, Phys. Rev. C 79 (2009) 024905.]. These observables can be used for the experimental study of the shear viscosity per unit entropy.

A comparison of three radiation models for the calculation of nozzle arcs

NASA Astrophysics Data System (ADS)

Dixon, C. M.; Yan, J. D.; Fang, M. T. C.

2004-12-01

Three radiation models, the semi-empirical model based on net emission coefficients (Zhang et al 1987 J. Phys. D: Appl. Phys. 20 386-79), the five-band P1 model (Eby et al 1998 J. Phys. D: Appl. Phys. 31 1578-88), and the method of partial characteristics (Aubrecht and Lowke 1994 J. Phys. D: Appl.Phys. 27 2066-73, Sevast'yanenko 1979 J. Eng. Phys. 36 138-48), are used to calculate the radiation transfer in an SF6 nozzle arc. The temperature distributions computed by the three models are compared with the measurements of Leseberg and Pietsch (1981 Proc. 4th Int. Symp. on Switching Arc Phenomena (Lodz, Poland) pp 236-40) and Leseberg (1982 PhD Thesis RWTH Aachen, Germany). It has been found that all three models give similar distributions of radiation loss per unit time and volume. For arcs burning in axially dominated flow, such as arcs in nozzle flow, the semi-empirical model and the P1 model give accurate predictions when compared with experimental results. The prediction by the method of partial characteristics is poorest. The computational cost is the lowest for the semi-empirical model.

Axially deformed solution of the Skyrme-Hartree-Fock-Bogoliubov equations using the transformed harmonic oscillator basis (II) HFBTHO v2.00d: A new version of the program

NASA Astrophysics Data System (ADS)

Stoitsov, M. V.; Schunck, N.; Kortelainen, M.; Michel, N.; Nam, H.; Olsen, E.; Sarich, J.; Wild, S.

2013-06-01

We describe the new version 2.00d of the code HFBTHO that solves the nuclear Skyrme-Hartree-Fock (HF) or Skyrme-Hartree-Fock-Bogoliubov (HFB) problem by using the cylindrical transformed deformed harmonic oscillator basis. In the new version, we have implemented the following features: (i) the modified Broyden method for non-linear problems, (ii) optional breaking of reflection symmetry, (iii) calculation of axial multipole moments, (iv) finite temperature formalism for the HFB method, (v) linear constraint method based on the approximation of the Random Phase Approximation (RPA) matrix for multi-constraint calculations, (vi) blocking of quasi-particles in the Equal Filling Approximation (EFA), (vii) framework for generalized energy density with arbitrary density-dependences, and (viii) shared memory parallelism via OpenMP pragmas. Program summaryProgram title: HFBTHO v2.00d Catalog identifier: ADUI_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADUI_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License version 3 No. of lines in distributed program, including test data, etc.: 167228 No. of bytes in distributed program, including test data, etc.: 2672156 Distribution format: tar.gz Programming language: FORTRAN-95. Computer: Intel Pentium-III, Intel Xeon, AMD-Athlon, AMD-Opteron, Cray XT5, Cray XE6. Operating system: UNIX, LINUX, WindowsXP. RAM: 200 Mwords Word size: 8 bits Classification: 17.22. Does the new version supercede the previous version?: Yes Catalog identifier of previous version: ADUI_v1_0 Journal reference of previous version: Comput. Phys. Comm. 167 (2005) 43 Nature of problem: The solution of self-consistent mean-field equations for weakly-bound paired nuclei requires a correct description of the asymptotic properties of nuclear quasi-particle wave functions. In the present implementation, this is achieved by using the single-particle wave functions of the transformed harmonic oscillator, which allows for an accurate description of deformation effects and pairing correlations in nuclei arbitrarily close to the particle drip lines. Solution method: The program uses the axial Transformed Harmonic Oscillator (THO) single- particle basis to expand quasi-particle wave functions. It iteratively diagonalizes the Hartree-Fock-Bogoliubov Hamiltonian based on generalized Skyrme-like energy densities and zero-range pairing interactions until a self-consistent solution is found. A previous version of the program was presented in: M.V. Stoitsov, J. Dobaczewski, W. Nazarewicz, P. Ring, Comput. Phys. Commun. 167 (2005) 43-63. Reasons for new version: Version 2.00d of HFBTHO provides a number of new options such as the optional breaking of reflection symmetry, the calculation of axial multipole moments, the finite temperature formalism for the HFB method, optimized multi-constraint calculations, the treatment of odd-even and odd-odd nuclei in the blocking approximation, and the framework for generalized energy density with arbitrary density-dependences. It is also the first version of HFBTHO to contain threading capabilities. Summary of revisions: The modified Broyden method has been implemented, Optional breaking of reflection symmetry has been implemented, The calculation of all axial multipole moments up to λ=8 has been implemented, The finite temperature formalism for the HFB method has been implemented, The linear constraint method based on the approximation of the Random Phase Approximation (RPA) matrix for multi-constraint calculations has been implemented, The blocking of quasi-particles in the Equal Filling Approximation (EFA) has been implemented, The framework for generalized energy density functionals with arbitrary density-dependence has been implemented, Shared memory parallelism via OpenMP pragmas has been implemented. Restrictions: Axial- and time-reversal symmetries are assumed. Unusual features: The user must have access to the LAPACK subroutines DSYEVD, DSYTRF and DSYTRI, and their dependences, which compute eigenvalues and eigenfunctions of real symmetric matrices, the LAPACK subroutines DGETRI and DGETRF, which invert arbitrary real matrices, and the BLAS routines DCOPY, DSCAL, DGEMM and DGEMV for double-precision linear algebra (or provide another set of subroutines that can perform such tasks). The BLAS and LAPACK subroutines can be obtained from the Netlib Repository at the University of Tennessee, Knoxville: http://netlib2.cs.utk.edu/. Running time: Highly variable, as it depends on the nucleus, size of the basis, requested accuracy, requested configuration, compiler and libraries, and hardware architecture. An order of magnitude would be a few seconds for ground-state configurations in small bases N≈8-12, to a few minutes in very deformed configuration of a heavy nucleus with a large basis N>20.

Verification for measurement-only blind quantum computing

NASA Astrophysics Data System (ADS)

Morimae, Tomoyuki

2014-06-01

Blind quantum computing is a new secure quantum computing protocol where a client who does not have any sophisticated quantum technology can delegate her quantum computing to a server without leaking any privacy. It is known that a client who has only a measurement device can perform blind quantum computing [T. Morimae and K. Fujii, Phys. Rev. A 87, 050301(R) (2013), 10.1103/PhysRevA.87.050301]. It has been an open problem whether the protocol can enjoy the verification, i.e., the ability of the client to check the correctness of the computing. In this paper, we propose a protocol of verification for the measurement-only blind quantum computing.

Turning intractable counting into sampling: Computing the configurational entropy of three-dimensional jammed packings.

PubMed

Martiniani, Stefano; Schrenk, K Julian; Stevenson, Jacob D; Wales, David J; Frenkel, Daan

2016-01-01

We present a numerical calculation of the total number of disordered jammed configurations Ω of N repulsive, three-dimensional spheres in a fixed volume V. To make these calculations tractable, we increase the computational efficiency of the approach of Xu et al. [Phys. Rev. Lett. 106, 245502 (2011)10.1103/PhysRevLett.106.245502] and Asenjo et al. [Phys. Rev. Lett. 112, 098002 (2014)10.1103/PhysRevLett.112.098002] and we extend the method to allow computation of the configurational entropy as a function of pressure. The approach that we use computes the configurational entropy by sampling the absolute volume of basins of attraction of the stable packings in the potential energy landscape. We find a surprisingly strong correlation between the pressure of a configuration and the volume of its basin of attraction in the potential energy landscape. This relation is well described by a power law. Our methodology to compute the number of minima in the potential energy landscape should be applicable to a wide range of other enumeration problems in statistical physics, string theory, cosmology, and machine learning that aim to find the distribution of the extrema of a scalar cost function that depends on many degrees of freedom.

A general spectral method for the numerical simulation of one-dimensional interacting fermions

NASA Astrophysics Data System (ADS)

Clason, Christian; von Winckel, Gregory

2012-08-01

This software implements a general framework for the direct numerical simulation of systems of interacting fermions in one spatial dimension. The approach is based on a specially adapted nodal spectral Galerkin method, where the basis functions are constructed to obey the antisymmetry relations of fermionic wave functions. An efficient Matlab program for the assembly of the stiffness and potential matrices is presented, which exploits the combinatorial structure of the sparsity pattern arising from this discretization to achieve optimal run-time complexity. This program allows the accurate discretization of systems with multiple fermions subject to arbitrary potentials, e.g., for verifying the accuracy of multi-particle approximations such as Hartree-Fock in the few-particle limit. It can be used for eigenvalue computations or numerical solutions of the time-dependent Schrödinger equation. The new version includes a Python implementation of the presented approach. New version program summaryProgram title: assembleFermiMatrix Catalogue identifier: AEKO_v1_1 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEKO_v1_1.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 332 No. of bytes in distributed program, including test data, etc.: 5418 Distribution format: tar.gz Programming language: MATLAB/GNU Octave, Python Computer: Any architecture supported by MATLAB, GNU Octave or Python Operating system: Any supported by MATLAB, GNU Octave or Python RAM: Depends on the data Classification: 4.3, 2.2. External routines: Python 2.7+, NumPy 1.3+, SciPy 0.10+ Catalogue identifier of previous version: AEKO_v1_0 Journal reference of previous version: Comput. Phys. Commun. 183 (2012) 405 Does the new version supersede the previous version?: Yes Nature of problem: The direct numerical solution of the multi-particle one-dimensional Schrödinger equation in a quantum well is challenging due to the exponential growth in the number of degrees of freedom with increasing particles. Solution method: A nodal spectral Galerkin scheme is used where the basis functions are constructed to obey the antisymmetry relations of the fermionic wave function. The assembly of these matrices is performed efficiently by exploiting the combinatorial structure of the sparsity patterns. Reasons for new version: A Python implementation is now included. Summary of revisions: Added a Python implementation; small documentation fixes in Matlab implementation. No change in features of the package. Restrictions: Only one-dimensional computational domains with homogeneous Dirichlet or periodic boundary conditions are supported. Running time: Seconds to minutes.

micrOMEGAs 2.0.7: a program to calculate the relic density of dark matter in a generic model

NASA Astrophysics Data System (ADS)

Bélanger, G.; Boudjema, F.; Pukhov, A.; Semenov, A.

2007-12-01

micrOMEGAs2.0.7 is a code which calculates the relic density of a stable massive particle in an arbitrary model. The underlying assumption is that there is a conservation law like R-parity in supersymmetry which guarantees the stability of the lightest odd particle. The new physics model must be incorporated in the notation of CalcHEP, a package for the automatic generation of squared matrix elements. Once this is done, all annihilation and coannihilation channels are included automatically in any model. Cross-sections at v=0, relevant for indirect detection of dark matter, are also computed automatically. The package includes three sample models: the minimal supersymmetric standard model (MSSM), the MSSM with complex phases and the NMSSM. Extension to other models, including non supersymmetric models, is described. Program summaryTitle of program:micrOMEGAs2.0.7 Catalogue identifier:ADQR_v2_1 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADQR_v2_1.html Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Licensing provisions:Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.:216 529 No. of bytes in distributed program, including test data, etc.:1 848 816 Distribution format:tar.gz Programming language used:C and Fortran Computer:PC, Alpha, Mac, Sun Operating system:UNIX (Linux, OSF1, SunOS, Darwin, Cygwin) RAM:17 MB depending on the number of processes required Classification:1.9, 11.6 Catalogue identifier of previous version:ADQR_v2_0 Journal version of previous version:Comput. Phys. Comm. 176 (2007) 367 Does the new version supersede the previous version?:Yes Nature of problem:Calculation of the relic density of the lightest stable particle in a generic new model of particle physics. Solution method:In numerically solving the evolution equation for the density of dark matter, relativistic formulae for the thermal average are used. All tree-level processes for annihilation and coannihilation of new particles in the model are included. The cross-sections for all processes are calculated exactly with CalcHEP after definition of a model file. Higher-order QCD corrections to Higgs couplings to quark pairs are included. Reasons for new version:The main changes in this new version consist, on the one hand, in improvements of the user interface and treatment of error codes when using spectrum calculators in the MSSM and, on the other hand, on a completely revised code for the calculation of the relic density in the NMSSM based on the code NMSSMTools1.0.2 for the computation of the spectrum. Summary of revisions:The version of CalcHEP was updated to CalcHEP 2.4. The procedure for shared library generation has been improved. Now the libraries are recalculated each time the model is modified. The default value for the top quark mass has been set to 171.4 GeV. Changes specific to the MSSM model. The deltaMb correction is now included in the B,t,H-vertex and is always included for other Higgs vertices. In case of a fatal error in an RGE program, micrOMEGAs now continues operation while issuing a warning that the given point is not valid. This is important when running scans over parameter space. However this means that the standard ˆC command that could be used to cancel a job now only cancels the RGE program. To cancel a job, use "kill -9 -N" where N is the micrOMEGAs process id, all child processes launched by micrOMEGAs will be killed at once. Following the last SLHA2 release, we use key=26 item of EXTPAR block for the pole mass of the CP-odd Higgs so that micrOMEGAs can now use SoftSUSY for spectrum calculation with EWSB input. The Isajet interface was corrected too, so the user has to recompile the isajet_slha executable. For SuSpect we still support an old "wrong" interface where key=24 is used for the mass of the CP-odd Higgs. In the non-universal SUGRA model, we set the value of M ( M,A) to the value of the largest subset of equal parameters among scalar masses (gaugino masses, trilinear couplings). In the previous version these parameters were set arbitrarily to be equal to MH2, MG2 and At respectively. The spectrum calculators need an input value for M,M and A for initialisation purposes. We have removed bugs in micrOMEGAs-Isajet interface in case of non-universal SUGRA. $(FFLAGS) is added to compilation instruction of suspect.exe. It was omitted in version 2.0. The treatment of errors in reading of the LesHouches accord file is improved. Now, if the SPINFO block is absent in the SLHA output it is considered as a fatal error. Instructions for calculation of Δ, (, Br(b→sγ) and Br(B→μμ) constraints are included in EWSB sample main programs omg.c/omg.cpp/omg.F. We have corrected the name of the library for neutralino-neutralino annihilation in our sample files MSSM/cs br.*. Changes specific to the NMSSM model. The NMSSM has been completely revised. Now it is based on NMSSMTools_1.0.2. The deltaMb corrections in the NMSSM are included in the Higgs potential. CP violation model. We have included in our package the MSSM with CP violation. Our implementation was described in Phys. Rev. D 73 (2006) 115007. It is based on the CPSUPERH package published in Comput. Phys. Comm. 156 (2004) 283. Unusual features:Depending on the parameters of the model, the program generates additional new code, compiles it and loads it dynamically. Running time:0.2 seconds

Rovibrational Quantum Dynamics of the Methane-Water Dimer

NASA Astrophysics Data System (ADS)

Sarka, János; Császár, Attila; Mátyus, Edit

2017-06-01

The challenging quantum dynamical description of the CH_4.H_2O complex has been solved variationally to provide theoretical explanation and assignment to the high-resolution spectroscopic measurements of the methane-water dimer carried out some twenty years ago. The computational results are in excellent agreement with the reported experimental transitions and the experimentally observed reversed rovibrational sequences, i.e., formally negative rotational excitation energies, are also obtained in the computations. In order to better understand the origin of these peculiar features in the energy-level spectrum, we studied all four possible combinations of the light and heavy isotopologues of methane and water and analyzed their rovibrational states using two limiting model systems: the rigidly rotating (RR) molecule and the coupled rotor (CR) system corresponding to the coupling of the two rotating monomers. All rovibrational quantum dynamical computations^{a,c} were carried out with rigid monomers and J = 0,1,2 total angular momentum quantum numbers using the fourth-age quantum chemical code GENIUSH and two different methane-water potential energy surfaces (PES). The numerical and formal analysis of the wave functions give insight into a fascinating complex world worth for further theoretical and experimental inquiries. J. Sarka, A. G. Császár, S. C. Althorpe, D. J. Wales and E. Mátyus, Phys. Chem. Chem. Phys. 18, 22816 (2016). L. Dore, R. C. Cohen, C. A. Schmuttenmaer, K. L. Busarow, M. J. Elrod, J. G. Loeser and R. J. Saykally, J. Chem. Phys. 100, 863 (1994). J. Sarka, A. G. Császár and E. Mátyus, Phys. Chem. Chem. Phys. accepted for publication (2017).} E. Mátyus, G. Czakó and A. G. Császár, J. Chem. Phys. 130, 134112 (2009). C. Fábri, E. Mátyus and A. G. Császár, J. Chem. Phys. 134, 074105 (2011). O. Akin-Ojo and K. Szalewicz, J. Chem. Phys. 123, 134311 (2005). C. Qu, R. Conte, P. L. Houston and J. M. Bowman, Phys. Chem. Chem. Phys. 17, 8172 (2015).

The grasp2K relativistic atomic structure package

NASA Astrophysics Data System (ADS)

Jönsson, P.; He, X.; Froese Fischer, C.; Grant, I. P.

2007-10-01

This paper describes grasp2K, a general-purpose relativistic atomic structure package. It is a modification and extension of the GRASP92 package by [F.A. Parpia, C. Froese Fischer, I.P. Grant, Comput. Phys. Comm. 94 (1996) 249]. For the sake of continuity, two versions are included. Version 1 retains the GRASP92 formats for wave functions and expansion coefficients, but no longer requires preprocessing and more default options have been introduced. Modifications have eliminated some errors, improved the stability, and simplified interactive use. The transition code has been extended to cases where the initial and final states have different orbital sets. Several utility programs have been added. Whereas Version 1 constructs a single interaction matrix for all the J's and parities, Version 2 treats each J and parity as a separate matrix. This block structure results in a reduction of memory use and considerably shorter eigenvectors. Additional tools have been developed for this format. The CPU intensive parts of Version 2 have been parallelized using MPI. The package includes a "make" facility that relies on environment variables. These make it easier to port the application to different platforms. The present version supports the 32-bit Linux and ibmSP environments where the former is compatible with many Unix systems. Descriptions of the features and the program/data flow of the package will be given in some detail in this report. Program summaryProgram title: grasp2K Catalogue identifier: ADZL_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADZL_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 213 524 No. of bytes in distributed program, including test data, etc.: 1 328 588 Distribution format: tar.gz Programming language: Fortran and C Computer: Intel Xeon, 3.06 GHz Operating system: Suse LINUX RAM: 500 MB or more Classification: 2.1 Nature of problem: Prediction of atomic spectra—atomic energy levels, oscillator strengths, and radiative decay rates—using a 'fully relativistic' approach. Solution method: Atomic orbitals are assumed to be four-component spinor eigenstates of the angular momentum operator, j=l+s, and the parity operator Π=βπ. Configuration state functions (CSFs) are linear combinations of Slater determinants of atomic orbitals, and are simultaneous eigenfunctions of the atomic electronic angular momentum operator, J, and the atomic parity operator, P. Approximate atomic state functions (ASFs) are linear combinations of CSFs. A variational functional may be constructed by combining expressions for the energies of one or more ASFs. Average energy level (EAL) functionals are weighted sums of energies of all possible ASFs that may be constructed from a set of CSFs; the number of ASFs is then the same as the number of CSFs. Extended optimal level (EOL) functionals are weighted sums of energies of some subset of ASFs. Radial functions may be determined by numerically solving the multiconfiguration Dirac-Hartree-Fock (MCDHF) equations that define an extremum of the variational functional by the self-consistent-field (SCF) method. Lists of CSFs are generated from a set of reference CSFs and rules for deriving other CSFs from these. Expansion coefficients are obtained using sparse-matrix methods for solving the relativistic configuration interaction (CI) problem. Transition properties for pairs of ASFs are computed from matrix elements of multipole operators of the electromagnetic field. Biorthogonal transformation methods are employed so that all matrix elements between CSFs can be evaluated using Racah algebra. Restrictions: The maximum number of radial orbitals is limited to 120 by the packing algorithm used for 32-bit integers. The maximum size of a multiconfiguration (MC) calculation, as measured by the length of the configuration state function (CSF) list, is limited by numerical stability, processing time, or storage which may be either in memory or on disk. Numerical stability is the same as GRASP92 [F.A. Parpia, C. Froese Fischer, I.P. Grant, Comput. Phys. Comm. 94 (1996) 249] with a slight improvement in memory management for Version 2 codes. Sufficient disk space is needed to store angular data. In configuration interaction calculations the matrix may be either in memory or on disk. The tables of coefficients of fractional parentage, as in GRASP92, are limited to subshells with j⩽7/2; occupied subshells with j=9/2 are, therefore, restricted to a maximum of two electrons. Unusual features: The installation process has been simplified so that pre-processing of the raw code needed with GRASP92 can be eliminated. Dynamic memory allocation reduces the number of parameters needed to define fixed array dimensions to nine. The corrections discussed in [C. Froese Fischer, G. Gaigalas, Y. Ralchenko, Comput. Phys. Comm. 175 (2006) 739] have also been implemented. Environment variables are used to facilitate the compilation of the libraries, applications, and tools with different compilers on different platforms. Computationally intensive applications have been parallelized using the message passing interface (MPI). When standard output is redirected, prompts and critical information about the progress of a calculation or convergence are still directed to the screen through the standard error output unit. Running time: CPU time required to execute test cases: 5 min ( n=4 calculation with 2190 CSFs) and 52.7 minutes ( n=5 calculation with 6752 CSFs)

Corrigendum to ;Numerical dissipation control in high order shock-capturing schemes for LES of low speed flows; [J. Comput. Phys. 307 (2016) 189-202

NASA Astrophysics Data System (ADS)

Kotov, D. V.; Yee, H. C.; Wray, A. A.; Sjögreen, Björn; Kritsuk, A. G.

2018-01-01

The authors regret for the typographic errors that were made in equation (4) and missing phrase after equation (4) in the article "Numerical dissipation control in high order shock-capturing schemes for LES of low speed flows" [J. Comput. Phys. 307 (2016) 189-202].

Simulation of n-qubit quantum systems. IV. Parametrizations of quantum states, matrices and probability distributions

NASA Astrophysics Data System (ADS)

Radtke, T.; Fritzsche, S.

2008-11-01

Entanglement is known today as a key resource in many protocols from quantum computation and quantum information theory. However, despite the successful demonstration of several protocols, such as teleportation or quantum key distribution, there are still many open questions of how entanglement affects the efficiency of quantum algorithms or how it can be protected against noisy environments. The investigation of these and related questions often requires a search or optimization over the set of quantum states and, hence, a parametrization of them and various other objects. To facilitate this kind of studies in quantum information theory, here we present an extension of the FEYNMAN program that was developed during recent years as a toolbox for the simulation and analysis of quantum registers. In particular, we implement parameterizations of hermitian and unitary matrices (of arbitrary order), pure and mixed quantum states as well as separable states. In addition to being a prerequisite for the study of many optimization problems, these parameterizations also provide the necessary basis for heuristic studies which make use of random states, unitary matrices and other objects. Program summaryProgram title: FEYNMAN Catalogue identifier: ADWE_v4_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADWE_v4_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 24 231 No. of bytes in distributed program, including test data, etc.: 1 416 085 Distribution format: tar.gz Programming language: Maple 11 Computer: Any computer with Maple software installed Operating system: Any system that supports Maple; program has been tested under Microsoft Windows XP, Linux Classification: 4.15 Does the new version supersede the previous version?: Yes Nature of problem: During the last decades, quantum information science has contributed to our understanding of quantum mechanics and has provided also new and efficient protocols, based on the use of entangled quantum states. To determine the behavior and entanglement of n-qubit quantum registers, symbolic and numerical simulations need to be applied in order to analyze how these quantum information protocols work and which role the entanglement plays hereby. Solution method: Using the computer algebra system Maple, we have developed a set of procedures that support the definition, manipulation and analysis of n-qubit quantum registers. These procedures also help to deal with (unitary) logic gates and (nonunitary) quantum operations that act upon the quantum registers. With the parameterization of various frequently-applied objects, that are implemented in the present version, the program now facilitates a wider range of symbolic and numerical studies. All commands can be used interactively in order to simulate and analyze the evolution of n-qubit quantum systems, both in ideal and noisy quantum circuits. Reasons for new version: In the first version of the FEYNMAN program [1], we implemented the data structures and tools that are necessary to create, manipulate and to analyze the state of quantum registers. Later [2,3], support was added to deal with quantum operations (noisy channels) as an ingredient which is essential for studying the effects of decoherence. With the present extension, we add a number of parametrizations of objects frequently utilized in decoherence and entanglement studies, such that as hermitian and unitary matrices, probability distributions, or various kinds of quantum states. This extension therefore provides the basis, for example, for the optimization of a given function over the set of pure states or the simple generation of random objects. Running time: Most commands that act upon quantum registers with five or less qubits take ⩽10 seconds of processor time on a Pentium 4 processor with ⩾2GHz or newer, and about 5-20 MB of working memory (in addition to the memory for the Maple environment). Especially when working with symbolic expressions, however, the requirements on CPU time and memory critically depend on the size of the quantum registers, owing to the exponential growth of the dimension of the associated Hilbert space. For example, complex (symbolic) noise models, i.e. with several symbolic Kraus operators, result for multi-qubit systems often in very large expressions that dramatically slow down the evaluation of e.g. distance measures or the final-state entropy, etc. In these cases, Maple's assume facility sometimes helps to reduce the complexity of the symbolic expressions, but more often only a numerical evaluation is possible eventually. Since the complexity of the various commands of the FEYNMAN program and the possible usage scenarios can be very different, no general scaling law for CPU time or the memory requirements can be given. References: [1] T. Radtke, S. Fritzsche, Comput. Phys. Comm. 173 (2005) 91. [2] T. Radtke, S. Fritzsche, Comput. Phys. Comm. 175 (2006) 145. [3] T. Radtke, S. Fritzsche, Comput. Phys. Comm. 176 (2007) 617.

ROOT — A C++ framework for petabyte data storage, statistical analysis and visualization

NASA Astrophysics Data System (ADS)

Antcheva, I.; Ballintijn, M.; Bellenot, B.; Biskup, M.; Brun, R.; Buncic, N.; Canal, Ph.; Casadei, D.; Couet, O.; Fine, V.; Franco, L.; Ganis, G.; Gheata, A.; Maline, D. Gonzalez; Goto, M.; Iwaszkiewicz, J.; Kreshuk, A.; Segura, D. Marcos; Maunder, R.; Moneta, L.; Naumann, A.; Offermann, E.; Onuchin, V.; Panacek, S.; Rademakers, F.; Russo, P.; Tadel, M.

2011-06-01

A new stable version ("production version") v5.28.00 of ROOT [1] has been published [2]. It features several major improvements in many areas, most noteworthy data storage performance as well as statistics and graphics features. Some of these improvements have already been predicted in the original publication Antcheva et al. (2009) [3]. This version will be maintained for at least 6 months; new minor revisions ("patch releases") will be published [4] to solve problems reported with this version. New version program summaryProgram title: ROOT Catalogue identifier: AEFA_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEFA_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU Lesser Public License v.2.1 No. of lines in distributed program, including test data, etc.: 2 934 693 No. of bytes in distributed program, including test data, etc.: 1009 Distribution format: tar.gz Programming language: C++ Computer: Intel i386, Intel x86-64, Motorola PPC, Sun Sparc, HP PA-RISC Operating system: GNU/Linux, Windows XP/Vista/7, Mac OS X, FreeBSD, OpenBSD, Solaris, HP-UX, AIX Has the code been vectorized or parallelized?: Yes RAM: > 55 Mbytes Classification: 4, 9, 11.9, 14 Catalogue identifier of previous version: AEFA_v1_0 Journal reference of previous version: Comput. Phys. Commun. 180 (2009) 2499 Does the new version supersede the previous version?: Yes Nature of problem: Storage, analysis and visualization of scientific data Solution method: Object store, wide range of analysis algorithms and visualization methods Reasons for new version: Added features and corrections of deficiencies Summary of revisions: The release notes at http://root.cern.ch/root/v528/Version528.news.html give a module-oriented overview of the changes in v5.28.00. Highlights include File format Reading of TTrees has been improved dramatically with respect to CPU time (30%) and notably with respect to disk space. Histograms A new TEfficiency class has been provided to handle the calculation of efficiencies and their uncertainties, TH2Poly for polygon-shaped bins (e.g. maps), TKDE for kernel density estimation, and TSVDUnfold for singular value decomposition. Graphics Kerning is now supported in TLatex, PostScript and PDF; a table of contents can be added to PDF files. A new font provides italic symbols. A TPad containing GL can be stored in a binary (i.e. non-vector) image file; add support for full-scene anti-aliasing. Usability enhancements to EVE. Math New interfaces for generating random number according to a given distribution, goodness of fit tests of unbinned data, binning multidimensional data, and several advanced statistical functions were added. RooFit Introduction of HistFactory; major additions to RooStats. TMVA Updated to version 4.1.0, adding e.g. the support for simultaneous classification of multiple output classes for several multivariate methods. PROOF Many new features, adding to PROOF's usability, plus improvements and fixes. PyROOT Support of Python 3 has been added. Tutorials Several new tutorials were provided for above new features (notably RooStats). A detailed list of all the changes is available at http://root.cern.ch/root/htmldoc/examples/V5. Additional comments: For an up-to-date author list see: http://root.cern.ch/drupal/content/root-development-team and http://root.cern.ch/drupal/content/former-root-developers. The distribution file for this program is over 30 Mbytes and therefore is not delivered directly when download or E-mail is requested. Instead a html file giving details of how the program can be obtained is sent. Running time: Depending on the data size and complexity of analysis algorithms. References: id="pr0100" view="all">http://root.cern.ch. http://root.cern.ch/drupal/content/production-version-528. I. Antcheva, M. Ballintijn, B. Bellenot, M. Biskup, R. Brun, N. Buncic, Ph. Canal, D. Casadei, O. Couet, V. Fine, L. Franco, G. Ganis, A. Gheata, D. Gonzalez Maline, M. Goto, J. Iwaszkiewicz, A. Kreshuk, D. Marcos Segura, R. Maunder, L. Moneta, A. Naumann, E. Offermann, V. Onuchin, S. Panacek, F. Rademakers, P. Russo, M. Tadel, ROOT — A C++ framework for petabyte data storage, statistical analysis and visualization, Comput. Phys. Commun. 180 (2009) 2499. http://root.cern.ch/drupal/content/root-version-v5-28-00-patch-release-notes.

Universality of electronic friction. II. Equivalence of the quantum-classical Liouville equation approach with von Oppen's nonequilibrium Green's function methods out of equilibrium

NASA Astrophysics Data System (ADS)

Dou, Wenjie; Subotnik, Joseph E.

2018-02-01

In a recent publication [W. Dou et al., Phys. Rev. Lett. 119, 046001 (2017), 10.1103/PhysRevLett.119.046001], using the quantum-classical Liouville equation (QCLE), we derived a very general form for the electronic friction felt by a molecule moving near one or many metal surfaces. Moreover, we have already proved the equivalence of the QCLE electronic friction with the Head-Gordon-Tully model as well as a generalized version of von Oppen's nonequilibrium Green's function (NEGF) method at equilibrium [W. Dou and J. E. Subotnik, Phys. Rev. B 96, 104305 (2017), 10.1103/PhysRevB.96.104305]. In the present paper, we now further prove the equivalence between the QCLE friction and the NEGF friction for the case of multiple metal surfaces and an out-of-equilibrium electronic current without electron-electron interactions. The present results reinforce our recent claim that there is only one universal electronic friction tensor arising from the Born-Oppenheimer approximation.

Comment on "Particle path through a nested Mach-Zehnder interferometer"

NASA Astrophysics Data System (ADS)

Salih, Hatim

2018-02-01

In a recent paper [Phys. Rev. A 94, 032115 (2016), 10.1103/PhysRevA.94.032115], Griffiths questioned—based on an interesting consistent-histories (CH) argument—the counterfactuality, for one of the bit choices, of the protocol of Salih et al. for communicating without sending physical particles [Phys. Rev. Lett. 110, 170502 (2013), 10.1103/PhysRevLett.110.170502]. Here, we first show that for the Mach-Zehnder version used to explain our protocol, contrary to Griffiths's claim, no family of consistent histories exists where any history has the photon traveling through the communication channel, thus rendering the question of whether the photon was in the communication channel meaningless from a CH viewpoint. We then show that for the actual Michelson-type protocol, there is a consistent-histories family for each cycle that includes histories where the photon travels through the communication channel. We show that the probability of finding the photon in the communication channel at any time is zero—proving complete counterfactuality.

Accuracy of the microcanonical Lanczos method to compute real-frequency dynamical spectral functions of quantum models at finite temperatures.

PubMed

Okamoto, Satoshi; Alvarez, Gonzalo; Dagotto, Elbio; Tohyama, Takami

2018-04-01

We examine the accuracy of the microcanonical Lanczos method (MCLM) developed by Long et al. [Phys. Rev. B 68, 235106 (2003)PRBMDO0163-182910.1103/PhysRevB.68.235106] to compute dynamical spectral functions of interacting quantum models at finite temperatures. The MCLM is based on the microcanonical ensemble, which becomes exact in the thermodynamic limit. To apply the microcanonical ensemble at a fixed temperature, one has to find energy eigenstates with the energy eigenvalue corresponding to the internal energy in the canonical ensemble. Here, we propose to use thermal pure quantum state methods by Sugiura and Shimizu [Phys. Rev. Lett. 111, 010401 (2013)PRLTAO0031-900710.1103/PhysRevLett.111.010401] to obtain the internal energy. After obtaining the energy eigenstates using the Lanczos diagonalization method, dynamical quantities are computed via a continued fraction expansion, a standard procedure for Lanczos-based numerical methods. Using one-dimensional antiferromagnetic Heisenberg chains with S=1/2, we demonstrate that the proposed procedure is reasonably accurate, even for relatively small systems.

Accuracy of the microcanonical Lanczos method to compute real-frequency dynamical spectral functions of quantum models at finite temperatures

NASA Astrophysics Data System (ADS)

Okamoto, Satoshi; Alvarez, Gonzalo; Dagotto, Elbio; Tohyama, Takami

2018-04-01

We examine the accuracy of the microcanonical Lanczos method (MCLM) developed by Long et al. [Phys. Rev. B 68, 235106 (2003), 10.1103/PhysRevB.68.235106] to compute dynamical spectral functions of interacting quantum models at finite temperatures. The MCLM is based on the microcanonical ensemble, which becomes exact in the thermodynamic limit. To apply the microcanonical ensemble at a fixed temperature, one has to find energy eigenstates with the energy eigenvalue corresponding to the internal energy in the canonical ensemble. Here, we propose to use thermal pure quantum state methods by Sugiura and Shimizu [Phys. Rev. Lett. 111, 010401 (2013), 10.1103/PhysRevLett.111.010401] to obtain the internal energy. After obtaining the energy eigenstates using the Lanczos diagonalization method, dynamical quantities are computed via a continued fraction expansion, a standard procedure for Lanczos-based numerical methods. Using one-dimensional antiferromagnetic Heisenberg chains with S =1 /2 , we demonstrate that the proposed procedure is reasonably accurate, even for relatively small systems.

NDL-v2.0: A new version of the numerical differentiation library for parallel architectures

NASA Astrophysics Data System (ADS)

Hadjidoukas, P. E.; Angelikopoulos, P.; Voglis, C.; Papageorgiou, D. G.; Lagaris, I. E.

2014-07-01

We present a new version of the numerical differentiation library (NDL) used for the numerical estimation of first and second order partial derivatives of a function by finite differencing. In this version we have restructured the serial implementation of the code so as to achieve optimal task-based parallelization. The pure shared-memory parallelization of the library has been based on the lightweight OpenMP tasking model allowing for the full extraction of the available parallelism and efficient scheduling of multiple concurrent library calls. On multicore clusters, parallelism is exploited by means of TORC, an MPI-based multi-threaded tasking library. The new MPI implementation of NDL provides optimal performance in terms of function calls and, furthermore, supports asynchronous execution of multiple library calls within legacy MPI programs. In addition, a Python interface has been implemented for all cases, exporting the functionality of our library to sequential Python codes. Catalog identifier: AEDG_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEDG_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 63036 No. of bytes in distributed program, including test data, etc.: 801872 Distribution format: tar.gz Programming language: ANSI Fortran-77, ANSI C, Python. Computer: Distributed systems (clusters), shared memory systems. Operating system: Linux, Unix. Has the code been vectorized or parallelized?: Yes. RAM: The library uses O(N) internal storage, N being the dimension of the problem. It can use up to O(N2) internal storage for Hessian calculations, if a task throttling factor has not been set by the user. Classification: 4.9, 4.14, 6.5. Catalog identifier of previous version: AEDG_v1_0 Journal reference of previous version: Comput. Phys. Comm. 180(2009)1404 Does the new version supersede the previous version?: Yes Nature of problem: The numerical estimation of derivatives at several accuracy levels is a common requirement in many computational tasks, such as optimization, solution of nonlinear systems, and sensitivity analysis. For a large number of scientific and engineering applications, the underlying functions correspond to simulation codes for which analytical estimation of derivatives is difficult or almost impossible. A parallel implementation that exploits systems with multiple CPUs is very important for large scale and computationally expensive problems. Solution method: Finite differencing is used with a carefully chosen step that minimizes the sum of the truncation and round-off errors. The parallel versions employ both OpenMP and MPI libraries. Reasons for new version: The updated version was motivated by our endeavors to extend a parallel Bayesian uncertainty quantification framework [1], by incorporating higher order derivative information as in most state-of-the-art stochastic simulation methods such as Stochastic Newton MCMC [2] and Riemannian Manifold Hamiltonian MC [3]. The function evaluations are simulations with significant time-to-solution, which also varies with the input parameters such as in [1, 4]. The runtime of the N-body-type of problem changes considerably with the introduction of a longer cut-off between the bodies. In the first version of the library, the OpenMP-parallel subroutines spawn a new team of threads and distribute the function evaluations with a PARALLEL DO directive. This limits the functionality of the library as multiple concurrent calls require nested parallelism support from the OpenMP environment. Therefore, either their function evaluations will be serialized or processor oversubscription is likely to occur due to the increased number of OpenMP threads. In addition, the Hessian calculations include two explicit parallel regions that compute first the diagonal and then the off-diagonal elements of the array. Due to the barrier between the two regions, the parallelism of the calculations is not fully exploited. These issues have been addressed in the new version by first restructuring the serial code and then running the function evaluations in parallel using OpenMP tasks. Although the MPI-parallel implementation of the first version is capable of fully exploiting the task parallelism of the PNDL routines, it does not utilize the caching mechanism of the serial code and, therefore, performs some redundant function evaluations in the Hessian and Jacobian calculations. This can lead to: (a) higher execution times if the number of available processors is lower than the total number of tasks, and (b) significant energy consumption due to wasted processor cycles. Overcoming these drawbacks, which become critical as the time of a single function evaluation increases, was the primary goal of this new version. Due to the code restructure, the MPI-parallel implementation (and the OpenMP-parallel in accordance) avoids redundant calls, providing optimal performance in terms of the number of function evaluations. Another limitation of the library was that the library subroutines were collective and synchronous calls. In the new version, each MPI process can issue any number of subroutines for asynchronous execution. We introduce two library calls that provide global and local task synchronizations, similarly to the BARRIER and TASKWAIT directives of OpenMP. The new MPI-implementation is based on TORC, a new tasking library for multicore clusters [5-7]. TORC improves the portability of the software, as it relies exclusively on the POSIX-Threads and MPI programming interfaces. It allows MPI processes to utilize multiple worker threads, offering a hybrid programming and execution environment similar to MPI+OpenMP, in a completely transparent way. Finally, to further improve the usability of our software, a Python interface has been implemented on top of both the OpenMP and MPI versions of the library. This allows sequential Python codes to exploit shared and distributed memory systems. Summary of revisions: The revised code improves the performance of both parallel (OpenMP and MPI) implementations. The functionality and the user-interface of the MPI-parallel version have been extended to support the asynchronous execution of multiple PNDL calls, issued by one or multiple MPI processes. A new underlying tasking library increases portability and allows MPI processes to have multiple worker threads. For both implementations, an interface to the Python programming language has been added. Restrictions: The library uses only double precision arithmetic. The MPI implementation assumes the homogeneity of the execution environment provided by the operating system. Specifically, the processes of a single MPI application must have identical address space and a user function resides at the same virtual address. In addition, address space layout randomization should not be used for the application. Unusual features: The software takes into account bound constraints, in the sense that only feasible points are used to evaluate the derivatives, and given the level of the desired accuracy, the proper formula is automatically employed. Running time: Running time depends on the function's complexity. The test run took 23 ms for the serial distribution, 25 ms for the OpenMP with 2 threads, 53 ms and 1.01 s for the MPI parallel distribution using 2 threads and 2 processes respectively and yield-time for idle workers equal to 10 ms. References: [1] P. Angelikopoulos, C. Paradimitriou, P. Koumoutsakos, Bayesian uncertainty quantification and propagation in molecular dynamics simulations: a high performance computing framework, J. Chem. Phys 137 (14). [2] H.P. Flath, L.C. Wilcox, V. Akcelik, J. Hill, B. van Bloemen Waanders, O. Ghattas, Fast algorithms for Bayesian uncertainty quantification in large-scale linear inverse problems based on low-rank partial Hessian approximations, SIAM J. Sci. Comput. 33 (1) (2011) 407-432. [3] M. Girolami, B. Calderhead, Riemann manifold Langevin and Hamiltonian Monte Carlo methods, J. R. Stat. Soc. Ser. B (Stat. Methodol.) 73 (2) (2011) 123-214. [4] P. Angelikopoulos, C. Paradimitriou, P. Koumoutsakos, Data driven, predictive molecular dynamics for nanoscale flow simulations under uncertainty, J. Phys. Chem. B 117 (47) (2013) 14808-14816. [5] P.E. Hadjidoukas, E. Lappas, V.V. Dimakopoulos, A runtime library for platform-independent task parallelism, in: PDP, IEEE, 2012, pp. 229-236. [6] C. Voglis, P.E. Hadjidoukas, D.G. Papageorgiou, I. Lagaris, A parallel hybrid optimization algorithm for fitting interatomic potentials, Appl. Soft Comput. 13 (12) (2013) 4481-4492. [7] P.E. Hadjidoukas, C. Voglis, V.V. Dimakopoulos, I. Lagaris, D.G. Papageorgiou, Supporting adaptive and irregular parallelism for non-linear numerical optimization, Appl. Math. Comput. 231 (2014) 544-559.

Nonlinear Convective Models of RR Lyrae Stars

NASA Astrophysics Data System (ADS)

Feuchtinger, M.; Dorfi, E. A.

The nonlinear behavior of RR Lyrae pulsations is investigated using a state-of-the-art numerical technique solving the full time-dependent system of radiation hydrodynamics. Grey radiative transfer is included by a variable Eddington-factor method and we use the time-dependent turbulent convection model according to Kuhfuss (1986, A&A 160, 116) in the version of Wuchterl (1995, Comp. Phys. Comm. 89, 19). OPAL opacities extended by the Alexander molecule opacities at temperatures below 6000 K and an equation of state according to Wuchterl (1990, A&A 238, 83) close the system. The resulting nonlinear system is discretized on an adaptive mesh developed by Dorfi & Drury (1987, J. Comp. Phys. 69, 175), which is important to provide the necessary spatial resolution in critical regions like ionization zones and shock waves. Additionally, we employ a second order advection scheme, a time centered temporal discretizaton and an artificial tensor viscosity in order to treat discontinuities. We compute fundamental as well first overtone models of RR Lyrae stars for a grid of stellar parameters both with and without convective energy transport in order to give a detailed picture of the pulsation-convection interaction. In order to investigate the influence of the different features of the convection model calculations with and without overshooting, turbulent pressure and turbulent viscosity are performed and compared with each other. A standard Fourier decomposition is used to confront the resulting light and radial velocity variations with recent observations and we show that the well known RR Lyrae phase discrepancy problem (Simon 1985, ApJ 299, 723) can be resolved with these stellar pulsation computations.

Mass inflation followed by Belinskii-Khalatnikov-Lifshitz collapse inside accreting, rotating black holes

NASA Astrophysics Data System (ADS)

Hamilton, Andrew J. S.

2017-10-01

Numerical evidence is presented that the Poisson-Israel mass inflation instability at the inner horizon of an accreting, rotating black hole is generically followed by Belinskii-Khalatnikov-Lifshitz oscillatory collapse to a spacelike singularity. The computation involves following all 6 degrees of freedom of the gravitational field. To simplify the problem, the computation takes as initial conditions the conformally separable solutions of Andrew J. S. Hamilton and Gavin Polhemus [Interior structure of rotating black holes. I. Concise derivation, Phys. Rev. D 84, 124055 (2011), 10.1103/PhysRevD.84.124055] and Andrew J. S. Hamilton [Interior structure of rotating black holes. II. Uncharged black holes, Phys. Rev. D 84, 124056 (2011), 10.1103/PhysRevD.84.124056] just above the inner horizon of a slowly accreting, rotating black hole and integrates the equations inward along single latitudes.

AUTO_DERIV: Tool for automatic differentiation of a Fortran code

NASA Astrophysics Data System (ADS)

Stamatiadis, S.; Farantos, S. C.

2010-10-01

AUTO_DERIV is a module comprised of a set of FORTRAN 95 procedures which can be used to calculate the first and second partial derivatives (mixed or not) of any continuous function with many independent variables. The mathematical function should be expressed as one or more FORTRAN 77/90/95 procedures. A new type of variables is defined and the overloading mechanism of functions and operators provided by the FORTRAN 95 language is extensively used to define the differentiation rules. Proper (standard complying) handling of floating-point exceptions is provided by using the IEEE_EXCEPTIONS intrinsic module (Technical Report 15580, incorporated in FORTRAN 2003). New version program summaryProgram title: AUTO_DERIV Catalogue identifier: ADLS_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADLS_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 2963 No. of bytes in distributed program, including test data, etc.: 10 314 Distribution format: tar.gz Programming language: Fortran 95 + (optionally) TR-15580 (Floating-point exception handling) Computer: all platforms with a Fortran 95 compiler Operating system: Linux, Windows, MacOS Classification: 4.12, 6.2 Catalogue identifier of previous version: ADLS_v1_0 Journal reference of previous version: Comput. Phys. Comm. 127 (2000) 343 Does the new version supersede the previous version?: Yes Nature of problem: The need to calculate accurate derivatives of a multivariate function frequently arises in computational physics and chemistry. The most versatile approach to evaluate them by a computer, automatically and to machine precision, is via user-defined types and operator overloading. AUTO_DERIV is a Fortran 95 implementation of them, designed to evaluate the first and second derivatives of a function of many variables. Solution method: The mathematical rules for differentiation of sums, products, quotients, elementary functions in conjunction with the chain rule for compound functions are applied. The function should be expressed as one or more Fortran 77/90/95 procedures. A new type of variables is defined and the overloading mechanism of functions and operators provided by the Fortran 95 language is extensively used to implement the differentiation rules. Reasons for new version: The new version supports Fortran 95, handles properly the floating-point exceptions, and is faster due to internal reorganization. All discovered bugs are fixed. Summary of revisions:The code was rewritten extensively to benefit from features introduced in Fortran 95. Additionally, there was a major internal reorganization of the code, resulting in faster execution. The user interface described in the original paper was not changed. The values that the user must or should specify before compilation (essentially, the number of independent variables) were moved into ad_types module. There were many minor bug fixes. One important bug was found and fixed; the code did not handle correctly the overloading of ∗ in aλ when a=0. The case of division by zero and the discontinuity of the function at the requested point are indicated by standard IEEE exceptions ( IEEE_DIVIDE_BY_ZERO and IEEE_INVALID respectively). If the compiler does not support IEEE exceptions, a module with the appropriate name is provided, imitating the behavior of the 'standard' module in the sense that it raises the corresponding exceptions. It is up to the compiler (through certain flags probably) to detect them. Restrictions: None imposed by the program. There are certain limitations that may appear mostly due to the specific implementation chosen in the user code. They can always be overcome by recoding parts of the routines developed by the user or by modifying AUTO_DERIV according to specific instructions given in [1]. The common restrictions of available memory and the capabilities of the compiler are the same as the original version. Additional comments: The program has been tested using the following compilers: Intel ifort, GNU gfortran, NAGWare f95, g95. Running time: The typical running time for the program depends on the compiler and the complexity of the differentiated function. A rough estimate is that AUTO_DERIV is ten times slower than the evaluation of the analytical ('by hand') function value and derivatives (if they are available). References:S. Stamatiadis, R. Prosmiti, S.C. Farantos, AUTO_DERIV: tool for automatic differentiation of a Fortran code, Comput. Phys. Comm. 127 (2000) 343.

Work cost of thermal operations in quantum thermodynamics

NASA Astrophysics Data System (ADS)

Renes, Joseph M.

2014-07-01

Adopting a resource theory framework of thermodynamics for quantum and nano systems pioneered by Janzing et al. (Int. J. Th. Phys. 39, 2717 (2000)), we formulate the cost in the useful work of transforming one resource state into another as a linear program of convex optimization. This approach is based on the characterization of thermal quasiorder given by Janzing et al. and later by Horodecki and Oppenheim (Nat. Comm. 4, 2059 (2013)). Both characterizations are related to an extended version of majorization studied by Ruch, Schranner and Seligman under the name mixing distance (J. Chem. Phys. 69, 386 (1978)).

Bell Inequalities and Group Symmetry

NASA Astrophysics Data System (ADS)

Bolonek-Lasoń, Katarzyna

2017-12-01

Recently the method based on irreducible representations of finite groups has been proposed as a tool for investigating the more sophisticated versions of Bell inequalities (V. Ugǔr Gűney, M. Hillery, Phys. Rev. A90, 062121 ([2014]) and Phys. Rev. A91, 052110 ([2015])). In the present paper an example based on the symmetry group S 4 is considered. The Bell inequality violation due to the symmetry properties of regular tetrahedron is described. A nonlocal game based on the inequalities derived is described and it is shown that the violation of Bell inequality implies that the quantum strategies outperform their classical counterparts.

Agent-based model for the h-index - exact solution

NASA Astrophysics Data System (ADS)

Żogała-Siudem, Barbara; Siudem, Grzegorz; Cena, Anna; Gagolewski, Marek

2016-01-01

Hirsch's h-index is perhaps the most popular citation-based measure of scientific excellence. In 2013, Ionescu and Chopard proposed an agent-based model describing a process for generating publications and citations in an abstract scientific community [G. Ionescu, B. Chopard, Eur. Phys. J. B 86, 426 (2013)]. Within such a framework, one may simulate a scientist's activity, and - by extension - investigate the whole community of researchers. Even though the Ionescu and Chopard model predicts the h-index quite well, the authors provided a solution based solely on simulations. In this paper, we complete their results with exact, analytic formulas. What is more, by considering a simplified version of the Ionescu-Chopard model, we obtained a compact, easy to compute formula for the h-index. The derived approximate and exact solutions are investigated on a simulated and real-world data sets.

A multiscale strength model for tantalum over an extended range of strain rates

NASA Astrophysics Data System (ADS)

Barton, N. R.; Rhee, M.

2013-09-01

A strength model for tantalum is developed and exercised across a range of conditions relevant to various types of experimental observations. The model is based on previous multiscale modeling work combined with experimental observations. As such, the model's parameterization includes a hybrid of quantities that arise directly from predictive sub-scale physics models and quantities that are adjusted to align the model with experimental observations. Given current computing and experimental limitations, the response regions for sub-scale physics simulations and detailed experimental observations have been largely disjoint. In formulating the new model and presenting results here, attention is paid to integrated experimental observations that probe strength response at the elevated strain rates where a previous version of the model has generally been successful in predicting experimental data [Barton et al., J. Appl. Phys. 109(7), 073501 (2011)].

Multilevel Iterative Methods in Nonlinear Computational Plasma Physics

NASA Astrophysics Data System (ADS)

Knoll, D. A.; Finn, J. M.

1997-11-01

Many applications in computational plasma physics involve the implicit numerical solution of coupled systems of nonlinear partial differential equations or integro-differential equations. Such problems arise in MHD, systems of Vlasov-Fokker-Planck equations, edge plasma fluid equations. We have been developing matrix-free Newton-Krylov algorithms for such problems and have applied these algorithms to the edge plasma fluid equations [1,2] and to the Vlasov-Fokker-Planck equation [3]. Recently we have found that with increasing grid refinement, the number of Krylov iterations required per Newton iteration has grown unmanageable [4]. This has led us to the study of multigrid methods as a means of preconditioning matrix-free Newton-Krylov methods. In this poster we will give details of the general multigrid preconditioned Newton-Krylov algorithm, as well as algorithm performance details on problems of interest in the areas of magnetohydrodynamics and edge plasma physics. Work supported by US DoE 1. Knoll and McHugh, J. Comput. Phys., 116, pg. 281 (1995) 2. Knoll and McHugh, Comput. Phys. Comm., 88, pg. 141 (1995) 3. Mousseau and Knoll, J. Comput. Phys. (1997) (to appear) 4. Knoll and McHugh, SIAM J. Sci. Comput. 19, (1998) (to appear)

PIES free boundary stellarator equilibria with improved initial conditions

NASA Astrophysics Data System (ADS)

Drevlak, M.; Monticello, D.; Reiman, A.

2005-07-01

The MFBE procedure developed by Strumberger (1997 Nucl. Fusion 37 19) is used to provide an improved starting point for free boundary equilibrium computations in the case of W7-X (Nührenberg and Zille 1986 Phys. Lett. A 114 129) using the Princeton iterative equilibrium solver (PIES) code (Reiman and Greenside 1986 Comput. Phys. Commun. 43 157). Transferring the consistent field found by the variational moments equilibrium code (VMEC) (Hirshmann and Whitson 1983 Phys. Fluids 26 3553) to an extended coordinate system using the VMORPH code, a safe margin between plasma boundary and PIES domain is established. The new EXTENDER_P code implements a generalization of the virtual casing principle, which allows field extension both for VMEC and PIES equilibria. This facilitates analysis of the 5/5 islands of the W7-X standard case without including them in the original PIES computation.

Transport and Dynamics in Toroidal Fusion Systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sovinec, Carl

The study entitled, "Transport and Dynamics in Toroidal Fusion Systems," (TDTFS) applied analytical theory and numerical computation to investigate topics of importance to confining plasma, the fourth state of matter, with magnetic fields. A central focus of the work is how non-thermal components of the ion particle distribution affect the "sawtooth" collective oscillation in the core of the tokamak magnetic configuration. Previous experimental and analytical research had shown and described how the oscillation frequency decreases and amplitude increases, leading to "monster" or "giant" sawteeth, when the non-thermal component is increased by injecting particle beams or by exciting ions with imposedmore » electromagnetic waves. The TDTFS study applied numerical computation to self-consistently simulate the interaction between macroscopic collective plasma dynamics and the non-thermal particles. The modeling used the NIMROD code [Sovinec, Glasser, Gianakon, et al., J. Comput. Phys. 195, 355 (2004)] with the energetic component represented by simulation particles [Kim, Parker, Sovinec, and the NIMROD Team, Comput. Phys. Commun. 164, 448 (2004)]. The computations found decreasing growth rates for the instability that drives the oscillations, but they were ultimately limited from achieving experimentally relevant parameters due to computational practicalities. Nonetheless, this effort provided valuable lessons for integrated simulation of macroscopic plasma dynamics. It also motivated an investigation of the applicability of fluid-based modeling to the ion temperature gradient instability, leading to the journal publication [Schnack, Cheng, Barnes, and Parker, Phys. Plasmas 20, 062106 (2013)]. Apart from the tokamak-specific topics, the TDTFS study also addressed topics in the basic physics of magnetized plasma and in the dynamics of the reversed-field pinch (RFP) configuration. The basic physics work contributed to a study of two-fluid effects on interchange dynamics, where "two-fluid" refers to modeling independent dynamics of electron and ion species without full kinetic effects. In collaboration with scientist Ping Zhu, who received separate support, it was found that the rule-of-thumb criteria on stabilizing interchange has caveats that depend on the plasma density and temperature profiles. This work was published in [Zhu, Schnack, Ebrahimi, et al., Phys. Rev. Lett. 101, 085005 (2008)]. An investigation of general nonlinear relaxation with fluid models was partially supported by the TDTFS study and led to the publication [Khalzov, Ebrahimi, Schnack, and Mirnov, Phys. Plasmas 19, 012111 (2012)]. Work specific to the RFP included an investigation of interchange at large plasma pressure and support for applications [for example, Scheffel, Schnack, and Mirza, Nucl. Fusion 53, 113007 (2013)] of the DEBS code [Schnack, Barnes, Mikic, Harned, and Caramana, J. Comput. Phys. 70, 330 (1987)]. Finally, the principal investigator over most of the award period, Dalton Schnack, supervised a numerical study of modeling magnetic island suppression [Jenkins, Kruger, Hegna, Schnack, and Sovinec, Phys. Plasmas 17, 12502 (2010)].« less

nMoldyn: a program package for a neutron scattering oriented analysis of molecular dynamics simulations.

PubMed

Róg, T; Murzyn, K; Hinsen, K; Kneller, G R

2003-04-15

We present a new implementation of the program nMoldyn, which has been developed for the computation and decomposition of neutron scattering intensities from Molecular Dynamics trajectories (Comp. Phys. Commun 1995, 91, 191-214). The new implementation extends the functionality of the original version, provides a much more convenient user interface (both graphical/interactive and batch), and can be used as a tool set for implementing new analysis modules. This was made possible by the use of a high-level language, Python, and of modern object-oriented programming techniques. The quantities that can be calculated by nMoldyn are the mean-square displacement, the velocity autocorrelation function as well as its Fourier transform (the density of states) and its memory function, the angular velocity autocorrelation function and its Fourier transform, the reorientational correlation function, and several functions specific to neutron scattering: the coherent and incoherent intermediate scattering functions with their Fourier transforms, the memory function of the coherent scattering function, and the elastic incoherent structure factor. The possibility to compute memory function is a new and powerful feature that allows to relate simulation results to theoretical studies. Copyright 2003 Wiley Periodicals, Inc. J Comput Chem 24: 657-667, 2003

Characterization with microturbulence simulations of the zero particle flux condition in case of a TCV discharge showing toroidal rotation reversal

NASA Astrophysics Data System (ADS)

Mariani, A.; Merlo, G.; Brunner, S.; Merle, A.; Sauter, O.; Görler, T.; Jenko, F.; Told, D.

2016-11-01

In view of the stabilization effect of sheared plasma rotation on microturbulence, it is important to study the intrinsic rotation that develops in tokamaks that present negligible external toroidal torque, like ITER. Remarkable observations have been made on TCV, analysing discharges without NBI injection, as reported in [A. Bortolon et al. 2006 Phys. Rev. Lett. 97] and exhibiting a rotation inversion occurring in conjunction with a relatively small change in the plasma density. We focus in particular on a limited L-mode TCV shot published in [B. P. Duval et al. 2008 Phys. Plasmas 15], that shows a rotation reversal during a density ramp up. In view of performing a momentum transport analysis on this TCV shot, some constraints have to be considered to reduce the uncertainty on the experimental parameters. One useful constraint is the zero particle flux condition, resulting from the absence of direct particle fuelling to the plasma core. In this work, a preliminary study of the reconstruction of the zero particle flux hyper-surface in the physical parameters space is presented, taking into account the effect of the main impurity (carbon) and beginning to explore the effect of collisions, in order to find a subset of this hyper-surface within the experimental error bars. The analysis is done performing gyrokinetic simulations with the local (flux-tube) version of the Eulerian code GENE [Jenko et al 2000 Phys. Plasmas 7 1904], computing the fluxes with a Quasi-Linear model, according to [E. Fable et al. 2010 PPCF 52], and validating the QL results with Non-Linear simulations in a subset of cases.

A Chebyshev method for state-to-state reactive scattering using reactant-product decoupling: OH + H2 → H2O + H.

PubMed

Cvitaš, Marko T; Althorpe, Stuart C

2013-08-14

We extend a recently developed wave packet method for computing the state-to-state quantum dynamics of AB + CD → ABC + D reactions [M. T. Cvitaš and S. C. Althorpe, J. Phys. Chem. A 113, 4557 (2009)] to include the Chebyshev propagator. The method uses the further partitioned approach to reactant-product decoupling, which uses artificial decoupling potentials to partition the coordinate space of the reaction into separate reactant, product, and transition-state regions. Separate coordinates and basis sets can then be used that are best adapted to each region. We derive improved Chebyshev partitioning formulas which include Mandelshtam-and-Taylor-type decoupling potentials, and which are essential for the non-unitary discrete variable representations that must be used in 4-atom reactive scattering calculations. Numerical tests on the fully dimensional OH + H2 → H2O + H reaction for J = 0 show that the new version of the method is as efficient as the previously developed split-operator version. The advantages of the Chebyshev propagator (most notably the ease of parallelization for J > 0) can now be fully exploited in state-to-state reactive scattering calculations on 4-atom reactions.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Childs, Andrew M.; Center for Theoretical Physics, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139; Leung, Debbie W.

We present unified, systematic derivations of schemes in the two known measurement-based models of quantum computation. The first model (introduced by Raussendorf and Briegel, [Phys. Rev. Lett. 86, 5188 (2001)]) uses a fixed entangled state, adaptive measurements on single qubits, and feedforward of the measurement results. The second model (proposed by Nielsen, [Phys. Lett. A 308, 96 (2003)] and further simplified by Leung, [Int. J. Quant. Inf. 2, 33 (2004)]) uses adaptive two-qubit measurements that can be applied to arbitrary pairs of qubits, and feedforward of the measurement results. The underlying principle of our derivations is a variant of teleportationmore » introduced by Zhou, Leung, and Chuang, [Phys. Rev. A 62, 052316 (2000)]. Our derivations unify these two measurement-based models of quantum computation and provide significantly simpler schemes.« less

Integrated simulations of saturated neoclassical tearing modes in DIII-D, Joint European Torus, and ITER plasmas

DOE Office of Scientific and Technical Information (OSTI.GOV)

Halpern, Federico D.; Bateman, Glenn; Kritz, Arnold H.

2006-06-15

A revised version of the ISLAND module [C. N. Nguyen et al., Phys. Plasmas 11, 3604 (2004)] is used in the BALDUR code [C. E. Singer et al., Comput. Phys. Commun. 49, 275 (1988)] to carry out integrated modeling simulations of DIII-D [J. Luxon, Nucl. Fusion 42, 614 (2002)], Joint European Torus (JET) [P. H. Rebut et al., Nucl. Fusion 25, 1011 (1985)], and ITER [R. Aymar et al., Plasma Phys. Control. Fusion 44, 519 (2002)] tokamak discharges in order to investigate the adverse effects of multiple saturated magnetic islands driven by neoclassical tearing modes (NTMs). Simulations are carried outmore » with a predictive model for the temperature and density pedestal at the edge of the high confinement mode (H-mode) plasma and with core transport described using the Multi-Mode model. The ISLAND module, which is used to compute magnetic island widths, includes the effects of an arbitrary aspect ratio and plasma cross sectional shape, the effect of the neoclassical bootstrap current, and the effect of the distortion in the shape of each magnetic island caused by the radial variation of the perturbed magnetic field. Radial transport is enhanced across the width of each magnetic island within the BALDUR integrated modeling simulations in order to produce a self-consistent local flattening of the plasma profiles. It is found that the main consequence of the NTM magnetic islands is a decrease in the central plasma temperature and total energy. For the DIII-D and JET discharges, it is found that inclusion of the NTMs typically results in a decrease in total energy of the order of 15%. In simulations of ITER, it is found that the saturated magnetic island widths normalized by the plasma minor radius, for the lowest order individual tearing modes, are approximately 24% for the 2/1 mode and 12% for the 3/2 mode. As a result, the ratio of ITER fusion power to heating power (fusion Q) is reduced from Q=10.6 in simulations with no NTM islands to Q=2.6 in simulations with fully saturated NTM islands.« less

New “Tau-Leap” Strategy for Accelerated Stochastic Simulation

PubMed Central

2015-01-01

The “Tau-Leap” strategy for stochastic simulations of chemical reaction systems due to Gillespie and co-workers has had considerable impact on various applications. This strategy is reexamined with Chebyshev’s inequality for random variables as it provides a rigorous probabilistic basis for a measured τ-leap thus adding significantly to simulation efficiency. It is also shown that existing strategies for simulation times have no probabilistic assurance that they satisfy the τ-leap criterion while the use of Chebyshev’s inequality leads to a specified degree of certainty with which the τ-leap criterion is satisfied. This reduces the loss of sample paths which do not comply with the τ-leap criterion. The performance of the present algorithm is assessed, with respect to one discussed by Cao et al. (J. Chem. Phys.2006, 124, 044109), a second pertaining to binomial leap (Tian and Burrage J. Chem. Phys.2004, 121, 10356; Chatterjee et al. J. Chem. Phys.2005, 122, 024112; Peng et al. J. Chem. Phys.2007, 126, 224109), and a third regarding the midpoint Poisson leap (Peng et al., 2007; Gillespie J. Chem. Phys.2001, 115, 1716). The performance assessment is made by estimating the error in the histogram measured against that obtained with the so-called stochastic simulation algorithm. It is shown that the current algorithm displays notably less histogram error than its predecessor for a fixed computation time and, conversely, less computation time for a fixed accuracy. This computational advantage is an asset in repetitive calculations essential for modeling stochastic systems. The importance of stochastic simulations is derived from diverse areas of application in physical and biological sciences, process systems, and economics, etc. Computational improvements such as those reported herein are therefore of considerable significance. PMID:25620846

New "Tau-Leap" Strategy for Accelerated Stochastic Simulation.

PubMed

Ramkrishna, Doraiswami; Shu, Che-Chi; Tran, Vu

2014-12-10

The "Tau-Leap" strategy for stochastic simulations of chemical reaction systems due to Gillespie and co-workers has had considerable impact on various applications. This strategy is reexamined with Chebyshev's inequality for random variables as it provides a rigorous probabilistic basis for a measured τ-leap thus adding significantly to simulation efficiency. It is also shown that existing strategies for simulation times have no probabilistic assurance that they satisfy the τ-leap criterion while the use of Chebyshev's inequality leads to a specified degree of certainty with which the τ-leap criterion is satisfied. This reduces the loss of sample paths which do not comply with the τ-leap criterion. The performance of the present algorithm is assessed, with respect to one discussed by Cao et al. ( J. Chem. Phys. 2006 , 124 , 044109), a second pertaining to binomial leap (Tian and Burrage J. Chem. Phys. 2004 , 121 , 10356; Chatterjee et al. J. Chem. Phys. 2005 , 122 , 024112; Peng et al. J. Chem. Phys. 2007 , 126 , 224109), and a third regarding the midpoint Poisson leap (Peng et al., 2007; Gillespie J. Chem. Phys. 2001 , 115 , 1716). The performance assessment is made by estimating the error in the histogram measured against that obtained with the so-called stochastic simulation algorithm. It is shown that the current algorithm displays notably less histogram error than its predecessor for a fixed computation time and, conversely, less computation time for a fixed accuracy. This computational advantage is an asset in repetitive calculations essential for modeling stochastic systems. The importance of stochastic simulations is derived from diverse areas of application in physical and biological sciences, process systems, and economics, etc. Computational improvements such as those reported herein are therefore of considerable significance.

Software Design Description for the HYbrid Coordinate Ocean Model (HYCOM), Version 2.2

DTIC Science & Technology

2009-02-12

scalars. J. Phys. Oceanogr. 32: 240–264. Carnes, M., (2002). Data base description for the Generalized Digital Environmental Model ( GDEM -V) (U...Direction FCT Flux-Corrected Transport scheme GDEM Generalized Digital Environmental Model GISS NASA Goddard Institute for Space Studies GRD

Low-energy positron scattering by pyrimidine

DOE Office of Scientific and Technical Information (OSTI.GOV)

Barbosa, Alessandra Souza; Pastega, Diego F.; Bettega, Márcio H. F., E-mail: bettega@fisica.ufpr.br

2015-12-28

This work reports elastic integral and differential cross sections for positron collisions with pyrimidine, for energies up to 20 eV. The cross sections were computed with the Schwinger multichannel method in the static plus polarization approximation. We also employed the Born closure procedure to account for the long range potential due to the permanent dipole moment of the molecule. Our results are compared with the experimental total cross section of Zecca et al. [J. Phys. B 43, 215204 (2010)], the experimental grand-total, quasi-elastic integral and differential cross section of Palihawadana et al. [Phys. Rev. A 88, 12717 (2013)]. We alsomore » compare our results with theoretical integral and differential cross sections obtained by Sanz et al. [Phys. Rev. A 88, 62704 (2013)] with the R-matrix and the independent atom model with screening-corrected additivity rule methods, and with the results computed by Franz and Gianturco [Phys. Rev. A 88, 042711 (2013)] using model correlation-polarization potentials. The agreement between the theory and the experiment is encouraging.« less

Lifetimes and Oscillator Strengths for Ultraviolet Transitions Involving ns2nd 2D and nsnp2 2D terms in Pb II, Sn II, and Ge II

NASA Astrophysics Data System (ADS)

Federman, Steven Robert; Heidarian, Negar; Irving, Richard; Ellis, David; Ritchey, Adam M.; Cheng, Song; Curtis, Larry; Furman, Walter

2017-06-01

Radiative transitions of heavy elements are of great importance in astrophysics. Studying the transition rates and their corresponding oscillator strengths allows us to determine abundances of these heavy elements and therefore leads to better understanding of neutron capture processes. We provide the results of our studies on the transitions involving ns2nd 2D and nsnp2 2D terms to the ground term for Pb II, Sn II, and Ge II. These transitions are also of interest due to their strong mixing. Our studies involve experimental measurements performed at the Toledo Heavy Ion Accelerator and theoretical multi-configuration Dirac Hartree-Fock (MCDHF)1 calculations using the development version of the GRASP2K package2. The results are compared with Pb II lines seen in spectra acquired with the Hubble Space Telescope and with other values available in the literature. 1 P. Jönsson et al., The Computational Atomic Structure Group (2014).2 P. Jönsson et al., Comput. Phys. Commun. 184, 2197 (2013).

Algorithm refinement for stochastic partial differential equations: II. Correlated systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Alexander, Francis J.; Garcia, Alejandro L.; Tartakovsky, Daniel M.

2005-08-10

We analyze a hybrid particle/continuum algorithm for a hydrodynamic system with long ranged correlations. Specifically, we consider the so-called train model for viscous transport in gases, which is based on a generalization of the random walk process for the diffusion of momentum. This discrete model is coupled with its continuous counterpart, given by a pair of stochastic partial differential equations. At the interface between the particle and continuum computations the coupling is by flux matching, giving exact mass and momentum conservation. This methodology is an extension of our stochastic Algorithm Refinement (AR) hybrid for simple diffusion [F. Alexander, A. Garcia,more » D. Tartakovsky, Algorithm refinement for stochastic partial differential equations: I. Linear diffusion, J. Comput. Phys. 182 (2002) 47-66]. Results from a variety of numerical experiments are presented for steady-state scenarios. In all cases the mean and variance of density and velocity are captured correctly by the stochastic hybrid algorithm. For a non-stochastic version (i.e., using only deterministic continuum fluxes) the long-range correlations of velocity fluctuations are qualitatively preserved but at reduced magnitude.« less

Motion4D-library extended

NASA Astrophysics Data System (ADS)

Müller, Thomas

2011-06-01

The new version of the Motion4D-library now also includes the integration of a Sachs basis and the Jacobi equation to determine gravitational lensing of pointlike sources for arbitrary spacetimes.New version program summaryProgram title: Motion4D-libraryCatalogue identifier: AEEX_v3_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEEX_v3_0.htmlProgram obtainable from: CPC Program Library, Queen's University, Belfast, N. IrelandLicensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.htmlNo. of lines in distributed program, including test data, etc.: 219 441No. of bytes in distributed program, including test data, etc.: 6 968 223Distribution format: tar.gzProgramming language: C++Computer: All platforms with a C++ compilerOperating system: Linux, WindowsRAM: 61 MbytesClassification: 1.5External routines: Gnu Scientic Library (GSL) (http://www.gnu.org/software/gsl/)Catalogue identifier of previous version: AEEX_v2_0Journal reference of previous version: Comput. Phys. Comm. 181 (2010) 703Does the new version supersede the previous version?: YesNature of problem: Solve geodesic equation, parallel and Fermi-Walker transport in four-dimensional Lorentzian spacetimes. Determine gravitational lensing by integration of Jacobi equation and parallel transport of Sachs basis.Solution method: Integration of ordinary differential equations.Reasons for new version: The main novelty of the current version is the extension to integrate the Jacobi equation and the parallel transport of the Sachs basis along null geodesics. In combination, the change of the cross section of a light bundle and thus the gravitational lensing effect of a spacetime can be determined. Furthermore, we have implemented several new metrics.Summary of revisions: The main novelty of the current version is the integration of the Jacobi equation and the parallel transport of the Sachs basis along null geodesics. The corresponding set of equations readd2xμdλ2=-Γρσμdxρdλdxσdλ, ds1,2μdλ=-Γρσμdxρdλs1,2σ, d2Y1,2μdλ2=-2ΓρσμdxρdλdY1,2σdλ-Γρσ,νμdxρdλdxσdλYν, where (1) is the geodesic equation, (2) represents the parallel transport of the two Sachs basis vectors s, and (3) is the Jacobi equation for the two Jacobi fields Y.The initial directions of the Sachs basis vectors s=(0,s)=s1,2μ∂ are defined perpendicular to the initial direction υ→ of the light ray, see also Fig. 1,s=(-, s=(-. Display OmittedA congruence of null geodesics with central null geodesic γ which starts at the observer O with an infinitesimal circular cross section is defined by the above mentioned two Jacobi fields with initial conditions Y1,2μ|=0 and (dY1,2μ/dλ)|=s1,2μ. The cross section of this congruence along γ is described by the Jacobian J(λ)=gYiμsjν|. However, to determine the gravitational lensing of a pointlike source S that is connected to the observer via γ, we need the reverse Jacobian JS. Fortunately, the reverse Jacobian is just the negative transpose of the original Jacobian JO,J:=JS=-(J)T. The Jacobian J transforms the circular shape of the congruence into an ellipse whose shape parameters (M: major/minor axis, ψ: angle of major axis, ɛ: ellipticity) readM=2αsinζcosζ-βsin2ζ+J112+J212, ψ=arctan2(Jcosζ+Jsinζ,Jcosζ+Jsinζ), ɛ=‖M-M‖‖M+M‖ withζ=12arctan2αβ,ζ=ζ+π2, and the parameters α=JJ+JJ, β=J112-J122+J212-J222. The magnification factor is given byμ=λ2MM. These shape parameters can be easily visualized in the new version of the GeodesicViewer, see Ref. [1]. A detailed discussion of gravitational lensing can be found, for example, in Schneider et al. [2].In the following, a list of newly implemented metrics is given:BertottiKasner: see Rindler [3].BesselGravWaveCart: gravitational Bessel wave from Kramer [4].DeSitterUniv, DeSitterUnivConf: de Sitter universe in Cartesian and conformal coordinates.Ernst: Black hole in a magnetic universe by Ernst [5].ExtremeReissnerNordstromDihole: see Chandrasekhar [6].HalilsoyWave: see Ref. [7].JaNeWi: Janis-Newman-Winicour metric, see Ref. [8].MinkowskiConformal: Minkowski metric in conformally rescaled coordinates.PTD_AI, PTD_AII, PTD_AIII, PTD_BI, PTD_BII, PTD_BIII, PTD_C Petrov-Type D - Levi-Civita spacetimes, see Ref. [7].PainleveGullstrand: Schwarzschild metric in Painlevé-Gullstrand coordinates, see Ref. [9].PlaneGravWave: Plane gravitational wave, see Ref. [10].SchwarzschildIsotropic: Schwarzschild metric in isotropic coordinates, see Ref. [11].SchwarzschildTortoise: Schwarzschild metric in tortoise coordinates, see Ref. [11].Sultana-Dyer: A black hole in the Einstein-de Sitter universe by Sultana and Dyer [12].TaubNUT: see Ref. [13]. The Christoffel symbols and the natural local tetrads of these new metrics are given in the Catalogue of Spacetimes, Ref. [14].To study the behavior of geodesics, it is often useful to determine an effective potential like in classical mechanics. For several metrics, we followed the Euler-Lagrangian approach as described by Rindler [10] and implemented an effective potential for a specific situation. As an example, consider the Lagrangian L=-αt˙+α-1r˙+r2φ˙ for timelike geodesics in the ϑ=π/2 hypersurface in the Schwarzschild spacetime with α=1-2m/r. The Euler-Lagrangian equations lead to the energy balance equation r˙+V(r)=k2 with the effective potential V(r)=(r-2m)(r2+h2)/r3 and the constants of motion k=αt˙ and h=r2φ˙. The constants of motion for a timelike geodesic that starts at (r=10m,φ=0) with initial direction ξ=π/4 with respect to the black hole direction and with initial velocity β=0.7 read k≈1.252 and h≈6.931. Then, from the energy balance equation we immediately obtain the radius of closest approach r≈5.927.Beside a standard Runge-Kutta fourth-order integrator and the integrators of the Gnu Scientific Library (GSL), we also implemented a standard Bulirsch-Stoer integrator.Running time: The test runs provided with the distribution require only a few seconds to run.References:T. Müller, New version announcement to the GeodesicViewer, http://cpc.cs.qub.ac.uk/summaries/AEFP_v2_0.html.P. Schneider, J. Ehlers, E. E. Falco, Gravitational Lenses, Springer, 1992.W. Rindler, Phys. Lett. A 245 (1998) 363.D. Kramer, Ann. Phys. 9 (2000) 331.F.J. Ernst, J. Math. Phys. 17 (1976) 54.S. Chandrasekhar, Proc. R. Soc. Lond. A 421 (1989) 227.H. Stephani, D. Kramer, M. MacCallum, C. Hoenselaers, E. Herlt, Exact Solutions of the Einstein Field Equations, Cambridge University Press, 2009.A.I. Janis, E.T. Newman, J. Winicour, Phys. Rev. Lett. 20 (1968) 878.K. Martel, E. Poisson, Am. J. Phys. 69 (2001) 476.W. Rindler, Relativity - Special, General, and Cosmology, Oxford University Press, Oxford, 2007.C.W. Misner, K.S. Thorne, J.A. Wheeler, Gravitation, W.H. Freeman, 1973.J. Sultana, C.C. Dyer, Gen. Relativ. Gravit. 37 (2005) 1349.D. Bini, C. Cherubini, Robert T. Jantzen, Class. Quantum Grav. 19 (2002) 5481.T. Muller, F. Grave, arXiv:0904.4184 [gr-qc].

Corrigendum to "Onset of η-nuclear binding in a pionless EFT approach" [Phys. Lett. B 771 (2017) 297-302

NASA Astrophysics Data System (ADS)

Barnea, N.; Bazak, B.; Friedman, E.; Gal, A.

2017-12-01

A three-body force acting between the η-meson and two nucleons was overlooked inadvertently in the model description and discussion in the published version of our paper "Onset of η-nuclear binding in a pionless EFT approach" [Phys. Lett. B 771 (2017) 297-302] while present in the actual numerical calculations. The stated conclusion that a stabilizing ηNN contact term was not needed is therefore incorrect. Such a three-body force, associated with a new low energy constant dηNNΛ, must be introduced at leading order to stabilize η-nucleus systems.

Strong monogamy conjecture in a four-qubit system

NASA Astrophysics Data System (ADS)

Karmakar, Sumana; Sen, Ajoy; Bhar, Amit; Sarkar, Debasis

2016-01-01

Monogamy is a defining feature of entanglement, having far-reaching applications. Recently, Regula et al. [Phys. Rev. Lett. 113, 110501 (2014), 10.1103/PhysRevLett.113.110501] proposed a stronger version of monogamy relation for concurrence. We have extended the strong monogamy inequality for another entanglement measure, viz., negativity. In particular, we have concentrated on the four-qubit system and provided a detailed study on the status of strong monogamy on pure states. Further, we have analytically provided some classes of states for which negativity and squared negativity satisfy strong monogamy. Numerical evidences have also been shown in proper places. Our analysis also provides cases where strong monogamy is violated.

Rigidity of quantum steering and one-sided device-independent verifiable quantum computation

NASA Astrophysics Data System (ADS)

Gheorghiu, Alexandru; Wallden, Petros; Kashefi, Elham

2017-02-01

The relationship between correlations and entanglement has played a major role in understanding quantum theory since the work of Einstein et al (1935 Phys. Rev. 47 777-80). Tsirelson proved that Bell states, shared among two parties, when measured suitably, achieve the maximum non-local correlations allowed by quantum mechanics (Cirel’son 1980 Lett. Math. Phys. 4 93-100). Conversely, Reichardt et al showed that observing the maximal correlation value over a sequence of repeated measurements, implies that the underlying quantum state is close to a tensor product of maximally entangled states and, moreover, that it is measured according to an ideal strategy (Reichardt et al 2013 Nature 496 456-60). However, this strong rigidity result comes at a high price, requiring a large number of entangled pairs to be tested. In this paper, we present a significant improvement in terms of the overhead by instead considering quantum steering where the device of the one side is trusted. We first demonstrate a robust one-sided device-independent version of self-testing, which characterises the shared state and measurement operators of two parties up to a certain bound. We show that this bound is optimal up to constant factors and we generalise the results for the most general attacks. This leads us to a rigidity theorem for maximal steering correlations. As a key application we give a one-sided device-independent protocol for verifiable delegated quantum computation, and compare it to other existing protocols, to highlight the cost of trust assumptions. Finally, we show that under reasonable assumptions, the states shared in order to run a certain type of verification protocol must be unitarily equivalent to perfect Bell states.

Corrigendum to "Wave-particle interactions in a resonant system of photons and ion-solvated water" [Phys. Lett. A 381 (2017) 762-766

NASA Astrophysics Data System (ADS)

Konishi, Eiji

2018-04-01

Two corrections to Ref. [1] are presented. In particular, a correct version of the derivation of Eq. (14) is given. These corrections do not have any effect on the main results of the original article.

How accurate are the parametrized correlation energies of the uniform electron gas?

NASA Astrophysics Data System (ADS)

Bhattarai, Puskar; Patra, Abhirup; Shahi, Chandra; Perdew, John P.

2018-05-01

Density functional approximations to the exchange-correlation energy are designed to be exact for an electron gas of uniform density parameter rs and relative spin polarization ζ , requiring a parametrization of the correlation energy per electron ɛc(rs,ζ ) . We consider three widely used parametrizations [J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981), 10.1103/PhysRevB.23.5048 or PZ81, S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980), 10.1139/p80-159 or VWN80, and J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992), 10.1103/PhysRevB.45.13244 or PW92] that interpolate the quantum Monte Carlo (QMC) correlation energies of Ceperley-Alder [Phys. Rev. Lett. 45, 566 (1980), 10.1103/PhysRevLett.45.566], while extrapolating them to known high-(rs→0 ) and low- (rs→∞ ) density limits. For the physically important range 0.5 ≤rs≤20 , they agree closely with one another, with differences of 0.01 eV (0.5%) or less between the latter two. The density parameter interpolation (DPI), designed to predict these energies by interpolation between the known high- and low-density limits, with almost no other input (and none for ζ =0 ), is also reasonably close, both in its original version and with corrections for ζ ≠0 . Moreover, the DPI and PW92 at rs=0.5 are very close to the high-density expansion. The larger discrepancies with the QMC of Spink et al. [Phys. Rev. B 88, 085121 (2013), 10.1103/PhysRevB.88.085121], of order 0.1 eV (5%) at rs=0.5 , are thus surprising, suggesting that the constraint-based PW92 and VWN80 parametrizations are more accurate than the QMC for rs<2 . For rs>2 , however, the QMC of Spink et al. confirms the dependence upon relative spin polarization predicted by the parametrizations.

Novel Approaches to Quantum Computation Using Solid State Qubits

DTIC Science & Technology

2007-12-31

hysteretic DC-SQUIDs, Phys. Rev. B 71, 220509(R) (2005). 18. C.-P. Yang and S. Han, Generation of Greenberger-Horne- Zeilinger entangled states with three SQUID...Horne- Zeilinger entangled states with multiple superconducting quantum interference device qubits/atoms in cavity QED, Phys. Rev. A 70, 062323 (2004

Employing online quantum random number generators for generating truly random quantum states in Mathematica

NASA Astrophysics Data System (ADS)

Miszczak, Jarosław Adam

2013-01-01

The presented package for the Mathematica computing system allows the harnessing of quantum random number generators (QRNG) for investigating the statistical properties of quantum states. The described package implements a number of functions for generating random states. The new version of the package adds the ability to use the on-line quantum random number generator service and implements new functions for retrieving lists of random numbers. Thanks to the introduced improvements, the new version provides faster access to high-quality sources of random numbers and can be used in simulations requiring large amount of random data. New version program summaryProgram title: TRQS Catalogue identifier: AEKA_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEKA_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 18 134 No. of bytes in distributed program, including test data, etc.: 2 520 49 Distribution format: tar.gz Programming language: Mathematica, C. Computer: Any supporting Mathematica in version 7 or higher. Operating system: Any platform supporting Mathematica; tested with GNU/Linux (32 and 64 bit). RAM: Case-dependent Supplementary material: Fig. 1 mentioned below can be downloaded. Classification: 4.15. External routines: Quantis software library (http://www.idquantique.com/support/quantis-trng.html) Catalogue identifier of previous version: AEKA_v1_0 Journal reference of previous version: Comput. Phys. Comm. 183(2012)118 Does the new version supersede the previous version?: Yes Nature of problem: Generation of random density matrices and utilization of high-quality random numbers for the purpose of computer simulation. Solution method: Use of a physical quantum random number generator and an on-line service providing access to the source of true random numbers generated by quantum real number generator. Reasons for new version: Added support for the high-speed on-line quantum random number generator and improved methods for retrieving lists of random numbers. Summary of revisions: The presented version provides two signicant improvements. The first one is the ability to use the on-line Quantum Random Number Generation service developed by PicoQuant GmbH and the Nano-Optics groups at the Department of Physics of Humboldt University. The on-line service supported in the version 2.0 of the TRQS package provides faster access to true randomness sources constructed using the laws of quantum physics. The service is freely available at https://qrng.physik.hu-berlin.de/. The use of this service allows using the presented package with the need of a physical quantum random number generator. The second improvement introduced in this version is the ability to retrieve arrays of random data directly for the used source. This increases the speed of the random number generation, especially in the case of an on-line service, where it reduces the time necessary to establish the connection. Thanks to the speed improvement of the presented version, the package can now be used in simulations requiring larger amounts of random data. Moreover, the functions for generating random numbers provided by the current version of the package more closely follow the pattern of functions for generating pseudo- random numbers provided in Mathematica. Additional comments: Speed comparison: The implementation of the support for the QRNG on-line service provides a noticeable improvement in the speed of random number generation. For the samples of real numbers of size 101; 102,…,107 the times required to generate these samples using Quantis USB device and QRNG service are compared in Fig. 1. The presented results show that the use of the on-line service provides faster access to random numbers. One should note, however, that the speed gain can increase or decrease depending on the connection speed between the computer and the server providing random numbers. Running time: Depends on the used source of randomness and the amount of random data used in the experiment. References: [1] M. Wahl, M. Leifgen, M. Berlin, T. Röhlicke, H.-J. Rahn, O. Benson., An ultrafast quantum random number generator with provably bounded output bias based on photon arrival time measurements, Applied Physics Letters, Vol. 098, 171105 (2011). http://dx.doi.org/10.1063/1.3578456.

Inner-shell photoionization of atomic chlorine near the 2p-1 edge: a Breit-Pauli R-matrix calculation

NASA Astrophysics Data System (ADS)

Felfli, Z.; Deb, N. C.; Manson, S. T.; Hibbert, A.; Msezane, A. Z.

2009-05-01

An R-matrix calculation which takes into account relativistic effects via the Breit-Pauli (BP) operator is performed for photoionization cross sections of atomic Cl near the 2p threshold. The wavefunctions are constructed with orbitals generated from a careful large scale configuration interaction (CI) calculation with relativistic corrections using the CIV3 code of Hibbert [1] and Glass and Hibbert [2]. The results are contrasted with the calculation of Martins [3], which uses a CI with relativistic corrections, and compared with the most recent measurements [4]. [1] A. Hibbert, Comput. Phys. Commun. 9, 141 (1975) [2] R. Glass and A. Hibbert, Comput. Phys. Commun. 16, 19 (1978) [3] M. Martins, J. Phys. B 34, 1321 (2001) [4] D. Lindle et al (private communication) Research supported by U.S. DOE, Division of Chemical Sciences, NSF and CAU CFNM, NSF-CREST Program. Computing facilities at Queen's University of Belfast, UK and of DOE Office of Science, NERSC are appreciated.

Simulations of tungsten, tungsten-coated and tungsten-doped targets at low KrF laser intensities

NASA Astrophysics Data System (ADS)

Colombant, D.; Klapisch, M.; Lehecka, T.; Seely, J.; Schmitt, A.; Obenschain, S.

1998-11-01

High-Z coatings can be used to create X-rays to preheat the ablator, thus reducing the laser imprint and the R-T instability. Targets with tungsten coated on the surface or mixed with CH have recently been irradiated using Nike at intensities of a few 10^12W/cm^2, typical of the foot of a laser fusion pulse. The present simulations in 1D have been carried out to provide an interpretation of these experiments and to validate the code for radiation-preheated target designs(S. E. Bodner et al., Phys. Plasmas, 5, 1901 (1998).). All computations were performed in non-LTE(M. Busquet, Phys. Fluids B, 5, 4191 (1993); M. Klapisch, A. Bar-Shalom, J. Oreg and D. Colombant, Phys. Plasmas, 5, 1919 (1998).). Low resolution X-ray spectra obtained from on-line computations are compared to time-integrated experimental spectra between 100 eV and 500 eV. Agreements and differences between computations and experiments will be discussed.

Tensor network states and algorithms in the presence of a global SU(2) symmetry

NASA Astrophysics Data System (ADS)

Singh, Sukhwinder; Vidal, Guifre

2012-11-01

The benefits of exploiting the presence of symmetries in tensor network algorithms have been extensively demonstrated in the context of matrix product states (MPSs). These include the ability to select a specific symmetry sector (e.g., with a given particle number or spin), to ensure the exact preservation of total charge, and to significantly reduce computational costs. Compared to the case of a generic tensor network, the practical implementation of symmetries in the MPS is simplified by the fact that tensors only have three indices (they are trivalent, just as the Clebsch-Gordan coefficients of the symmetry group) and are organized as a one-dimensional array of tensors, without closed loops. Instead, a more complex tensor network, one where tensors have a larger number of indices and/or a more elaborate network structure, requires a more general treatment. In two recent papers, namely, (i) [Singh, Pfeifer, and Vidal, Phys. Rev. APLRAAN1050-294710.1103/PhysRevA.82.050301 82, 050301 (2010)] and (ii) [Singh, Pfeifer, and Vidal, Phys. Rev. BPRBMDO1098-012110.1103/PhysRevB.83.115125 83, 115125 (2011)], we described how to incorporate a global internal symmetry into a generic tensor network algorithm based on decomposing and manipulating tensors that are invariant under the symmetry. In (i) we considered a generic symmetry group G that is compact, completely reducible, and multiplicity free, acting as a global internal symmetry. Then, in (ii) we described the implementation of Abelian group symmetries in much more detail, considering a U(1) symmetry (e.g., conservation of global particle number) as a concrete example. In this paper, we describe the implementation of non-Abelian group symmetries in great detail. For concreteness, we consider an SU(2) symmetry (e.g., conservation of global quantum spin). Our formalism can be readily extended to more exotic symmetries associated with conservation of total fermionic or anyonic charge. As a practical demonstration, we describe the SU(2)-invariant version of the multiscale entanglement renormalization ansatz and apply it to study the low-energy spectrum of a quantum spin chain with a global SU(2) symmetry.

A computer program for two-particle generalized coefficients of fractional parentage

NASA Astrophysics Data System (ADS)

Deveikis, A.; Juodagalvis, A.

2008-10-01

We present a FORTRAN90 program GCFP for the calculation of the generalized coefficients of fractional parentage (generalized CFPs or GCFP). The approach is based on the observation that the multi-shell CFPs can be expressed in terms of single-shell CFPs, while the latter can be readily calculated employing a simple enumeration scheme of antisymmetric A-particle states and an efficient method of construction of the idempotent matrix eigenvectors. The program provides fast calculation of GCFPs for a given particle number and produces results possessing numerical uncertainties below the desired tolerance. A single j-shell is defined by four quantum numbers, (e,l,j,t). A supplemental C++ program parGCFP allows calculation to be done in batches and/or in parallel. Program summaryProgram title:GCFP, parGCFP Catalogue identifier: AEBI_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEBI_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 17 199 No. of bytes in distributed program, including test data, etc.: 88 658 Distribution format: tar.gz Programming language: FORTRAN 77/90 ( GCFP), C++ ( parGCFP) Computer: Any computer with suitable compilers. The program GCFP requires a FORTRAN 77/90 compiler. The auxiliary program parGCFP requires GNU-C++ compatible compiler, while its parallel version additionally requires MPI-1 standard libraries Operating system: Linux (Ubuntu, Scientific) (all programs), also checked on Windows XP ( GCFP, serial version of parGCFP) RAM: The memory demand depends on the computation and output mode. If this mode is not 4, the program GCFP demands the following amounts of memory on a computer with Linux operating system. It requires around 2 MB of RAM for the A=12 system at E⩽2. Computation of the A=50 particle system requires around 60 MB of RAM at E=0 and ˜70 MB at E=2 (note, however, that the calculation of this system will take a very long time). If the computation and output mode is set to 4, the memory demands by GCFP are significantly larger. Calculation of GCFPs of A=12 system at E=1 requires 145 MB. The program parGCFP requires additional 2.5 and 4.5 MB of memory for the serial and parallel version, respectively. Classification: 17.18 Nature of problem: The program GCFP generates a list of two-particle coefficients of fractional parentage for several j-shells with isospin. Solution method: The method is based on the observation that multishell coefficients of fractional parentage can be expressed in terms of single-shell CFPs [1]. The latter are calculated using the algorithm [2,3] for a spectral decomposition of an antisymmetrization operator matrix Y. The coefficients of fractional parentage are those eigenvectors of the antisymmetrization operator matrix Y that correspond to unit eigenvalues. A computer code for these coefficients is available [4]. The program GCFP offers computation of two-particle multishell coefficients of fractional parentage. The program parGCFP allows a batch calculation using one input file. Sets of GCFPs are independent and can be calculated in parallel. Restrictions:A<86 when E=0 (due to the memory constraints); small numbers of particles allow significantly higher excitations, though the shell with j⩾11/2 cannot get full (it is the implementation constraint). Unusual features: Using the program GCFP it is possible to determine allowed particle configurations without the GCFP computation. The GCFPs can be calculated either for all particle configurations at once or for a specified particle configuration. The values of GCFPs can be printed out with a complete specification in either one file or with the parent and daughter configurations printed in separate files. The latter output mode requires additional time and RAM memory. It is possible to restrict the ( J,T) values of the considered particle configurations. (Here J is the total angular momentum and T is the total isospin of the system.) The program parGCFP produces several result files the number of which equals to the number of particle configurations. To work correctly, the program GCFP needs to be compiled to read parameters from the standard input (the default setting). Running time: It depends on the size of the problem. The minimum time is required, if the computation and output mode ( CompMode) is not 4, but the resulting file is larger. A system with A=12 particles at E=0 (all 9411 GCFPs) took around 1 sec on a Pentium4 2.8 GHz processor with 1 MB L2 cache. The program required about 14 min to calculate all 1.3×10 GCFPs of E=1. The time for all 5.5×10 GCFPs of E=2 was about 53 hours. For this number of particles, the calculation time of both E=0 and E=1 with CompMode = 1 and 4 is nearly the same, when no other processes are running. The case of E=2 could not be calculated with CompMode = 4, because the RAM memory was insufficient. In general, the latter CompMode requires a longer computation time, although the resulting files are smaller in size. The program parGCFP puts virtually no time overhead. Its parallel version speeds-up the calculation. However, the results need to be collected from several files created for each configuration. References: [1] J. Levinsonas, Works of Lithuanian SSR Academy of Sciences 4 (1957) 17. [2] A. Deveikis, A. Bončkus, R. Kalinauskas, Lithuanian Phys. J. 41 (2001) 3. [3] A. Deveikis, R.K. Kalinauskas, B.R. Barrett, Ann. Phys. 296 (2002) 287. [4] A. Deveikis, Comput. Phys. Comm. 173 (2005) 186. (CPC Catalogue ID. ADWI_v1_0)

Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 2. Explicit Solvent Particle Mesh Ewald.

PubMed

Salomon-Ferrer, Romelia; Götz, Andreas W; Poole, Duncan; Le Grand, Scott; Walker, Ross C

2013-09-10

We present an implementation of explicit solvent all atom classical molecular dynamics (MD) within the AMBER program package that runs entirely on CUDA-enabled GPUs. First released publicly in April 2010 as part of version 11 of the AMBER MD package and further improved and optimized over the last two years, this implementation supports the three most widely used statistical mechanical ensembles (NVE, NVT, and NPT), uses particle mesh Ewald (PME) for the long-range electrostatics, and runs entirely on CUDA-enabled NVIDIA graphics processing units (GPUs), providing results that are statistically indistinguishable from the traditional CPU version of the software and with performance that exceeds that achievable by the CPU version of AMBER software running on all conventional CPU-based clusters and supercomputers. We briefly discuss three different precision models developed specifically for this work (SPDP, SPFP, and DPDP) and highlight the technical details of the approach as it extends beyond previously reported work [Götz et al., J. Chem. Theory Comput. 2012, DOI: 10.1021/ct200909j; Le Grand et al., Comp. Phys. Comm. 2013, DOI: 10.1016/j.cpc.2012.09.022].We highlight the substantial improvements in performance that are seen over traditional CPU-only machines and provide validation of our implementation and precision models. We also provide evidence supporting our decision to deprecate the previously described fully single precision (SPSP) model from the latest release of the AMBER software package.

A verification of the gyrokinetic microstability codes GEM, GYRO, and GS2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bravenec, R. V.; Chen, Y.; Wan, W.

2013-10-15

A previous publication [R. V. Bravenec et al., Phys. Plasmas 18, 122505 (2011)] presented favorable comparisons of linear frequencies and nonlinear fluxes from the Eulerian gyrokinetic codes gyro[J. Candy and R. E. Waltz, J. Comput. Phys. 186, 545 (2003)] and gs2[W. Dorland et al., Phys. Rev. Lett. 85, 5579 (2000)]. The motivation was to verify the codes, i.e., demonstrate that they correctly solve the gyrokinetic-Maxwell equations. The premise was that it is highly unlikely for both codes to yield the same incorrect results. In this work, we add the Lagrangian particle-in-cell code gem[Y. Chen and S. Parker, J. Comput. Phys.more » 220, 839 (2007)] to the comparisons, not simply to add another code, but also to demonstrate that the codes' algorithms do not matter. We find good agreement of gem with gyro and gs2 for the plasma conditions considered earlier, thus establishing confidence that the codes are verified and that ongoing validation efforts for these plasma parameters are warranted.« less

Accuracy of Time Integration Approaches for Stiff Magnetohydrodynamics Problems

NASA Astrophysics Data System (ADS)

Knoll, D. A.; Chacon, L.

2003-10-01

The simulation of complex physical processes with multiple time scales presents a continuing challenge to the computational plasma physisist due to the co-existence of fast and slow time scales. Within computational plasma physics, practitioners have developed and used linearized methods, semi-implicit methods, and time splitting in an attempt to tackle such problems. All of these methods are understood to generate numerical error. We are currently developing algorithms which remove such error for MHD problems [1,2]. These methods do not rely on linearization or time splitting. We are also attempting to analyze the errors introduced by existing ``implicit'' methods using modified equation analysis (MEA) [3]. In this presentation we will briefly cover the major findings in [3]. We will then extend this work further into MHD. This analysis will be augmented with numerical experiments with the hope of gaining insight, particularly into how these errors accumulate over many time steps. [1] L. Chacon,. D.A. Knoll, J.M. Finn, J. Comput. Phys., vol. 178, pp. 15-36 (2002) [2] L. Chacon and D.A. Knoll, J. Comput. Phys., vol. 188, pp. 573-592 (2003) [3] D.A. Knoll , L. Chacon, L.G. Margolin, V.A. Mousseau, J. Comput. Phys., vol. 185, pp. 583-611 (2003)

Reynolds number effects on the single-mode Richtmyer-Meshkov instability

NASA Astrophysics Data System (ADS)

Walchli, B.; Thornber, B.

2017-01-01

The Reynolds number effects on the nonlinear growth rates of the Richtmyer-Meshkov instability are investigated using two-dimensional numerical simulations. A decrease in Reynolds number gives an increased time to reach nonlinear saturation, with Reynolds number effects only significant in the range Re<256 . Within this range there is a sharp change in instability properties. The bubble and spike amplitudes move towards equal size at lower Reynolds numbers and the bubble velocities decay faster than predicted by Sohn's model [S.-I. Sohn, Phys. Rev. E 80, 055302 (2009), 10.1103/PhysRevE.80.055302]. Predicted amplitudes show reasonable agreement with the existing theory of Carles and Popinet [P. Carles and S. Popinet, Phys. Fluids Lett. 13, 1833 (2001), 10.1063/1.1377863; Eur. J. Mech. B 21, 511 (2002), 10.1016/S0997-7546(02)01199-8] and Mikaelian [K. O. Mikaelian, Phys. Rev. E 47, 375 (1993), 10.1103/PhysRevE.47.375; K. O. Mikaelian, Phys. Rev. E 87, 031003 (2013), 10.1103/PhysRevE.87.031003], with the former being the closest match to the current computations.

On the equivalence of LIST and DIIS methods for convergence acceleration

DOE Office of Scientific and Technical Information (OSTI.GOV)

Garza, Alejandro J.; Scuseria, Gustavo E.

2015-04-28

Self-consistent field extrapolation methods play a pivotal role in quantum chemistry and electronic structure theory. We, here, demonstrate the mathematical equivalence between the recently proposed family of LIST methods [Wang et al., J. Chem. Phys. 134, 241103 (2011); Y. K. Chen and Y. A. Wang, J. Chem. Theory Comput. 7, 3045 (2011)] and the general form of Pulay’s DIIS [Chem. Phys. Lett. 73, 393 (1980); J. Comput. Chem. 3, 556 (1982)] with specific error vectors. Our results also explain the differences in performance among the various LIST methods.

Approximated maximum likelihood estimation in multifractal random walks

NASA Astrophysics Data System (ADS)

Løvsletten, O.; Rypdal, M.

2012-04-01

We present an approximated maximum likelihood method for the multifractal random walk processes of [E. Bacry , Phys. Rev. EPLEEE81539-375510.1103/PhysRevE.64.026103 64, 026103 (2001)]. The likelihood is computed using a Laplace approximation and a truncation in the dependency structure for the latent volatility. The procedure is implemented as a package in the r computer language. Its performance is tested on synthetic data and compared to an inference approach based on the generalized method of moments. The method is applied to estimate parameters for various financial stock indices.

An improved control mode for the ping-pong protocol operation in imperfect quantum channels

NASA Astrophysics Data System (ADS)

Zawadzki, Piotr

2015-07-01

Quantum direct communication (QDC) can bring confidentiality of sensitive information without any encryption. A ping-pong protocol, a well-known example of entanglement-based QDC, offers asymptotic security in a perfect quantum channel. However, it has been shown (Wójcik in Phys Rev Lett 90(15):157901, 2003. doi:10.1103/PhysRevLett.90.157901) that it is not secure in the presence of losses. Moreover, legitimate parities cannot rely on dense information coding due to possible undetectable eavesdropping even in the perfect setting (Pavičić in Phys Rev A 87(4):042326, 2013. doi:10.1103/PhysRevA.87.042326). We have identified the source of the above-mentioned weaknesses in the incomplete check of the EPR pair coherence. We propose an improved version of the control mode, and we discuss its relation to the already-known attacks that undermine the QDC security. It follows that the new control mode detects these attacks with high probability and independently on a quantum channel type. As a result, an asymptotic security of the QDC communication can be maintained for imperfect quantum channels, also in the regime of dense information coding.

Solution of the mean spherical approximation for polydisperse multi-Yukawa hard-sphere fluid mixture using orthogonal polynomial expansions

NASA Astrophysics Data System (ADS)

Kalyuzhnyi, Yurij V.; Cummings, Peter T.

2006-03-01

The Blum-Høye [J. Stat. Phys. 19 317 (1978)] solution of the mean spherical approximation for a multicomponent multi-Yukawa hard-sphere fluid is extended to a polydisperse multi-Yukawa hard-sphere fluid. Our extension is based on the application of the orthogonal polynomial expansion method of Lado [Phys. Rev. E 54, 4411 (1996)]. Closed form analytical expressions for the structural and thermodynamic properties of the model are presented. They are given in terms of the parameters that follow directly from the solution. By way of illustration the method of solution is applied to describe the thermodynamic properties of the one- and two-Yukawa versions of the model.

GLoBES: General Long Baseline Experiment Simulator

NASA Astrophysics Data System (ADS)

Huber, Patrick; Kopp, Joachim; Lindner, Manfred; Rolinec, Mark; Winter, Walter

2007-09-01

GLoBES (General Long Baseline Experiment Simulator) is a flexible software package to simulate neutrino oscillation long baseline and reactor experiments. On the one hand, it contains a comprehensive abstract experiment definition language (AEDL), which allows to describe most classes of long baseline experiments at an abstract level. On the other hand, it provides a C-library to process the experiment information in order to obtain oscillation probabilities, rate vectors, and Δχ-values. Currently, GLoBES is available for GNU/Linux. Since the source code is included, the port to other operating systems is in principle possible. GLoBES is an open source code that has previously been described in Computer Physics Communications 167 (2005) 195 and in Ref. [7]). The source code and a comprehensive User Manual for GLoBES v3.0.8 is now available from the CPC Program Library as described in the Program Summary below. The home of GLobES is http://www.mpi-hd.mpg.de/~globes/. Program summaryProgram title: GLoBES version 3.0.8 Catalogue identifier: ADZI_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADZI_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 145 295 No. of bytes in distributed program, including test data, etc.: 1 811 892 Distribution format: tar.gz Programming language: C Computer: GLoBES builds and installs on 32bit and 64bit Linux systems Operating system: 32bit or 64bit Linux RAM: Typically a few MBs Classification: 11.1, 11.7, 11.10 External routines: GSL—The GNU Scientific Library, www.gnu.org/software/gsl/ Nature of problem: Neutrino oscillations are now established as the leading flavor transition mechanism for neutrinos. In a long history of many experiments, see, e.g., [1], two oscillation frequencies have been identified: The fast atmospheric and the slow solar oscillations, which are driven by the respective mass squared differences. In addition, there could be interference effects between these two oscillations, provided that the coupling given by the small mixing angle θ is large enough. Such interference effects include, for example, leptonic CP violation. In order to test the unknown oscillation parameters, i.e. the mixing angle θ, the leptonic CP phase, and the neutrino mass hierarchy, new long-baseline and reactor experiments are proposed. These experiments send an artificial neutrino beam to a detector, or detect the neutrinos produced by a nuclear fission reactor. However, the presence of multiple solutions which are intrinsic to neutrino oscillation probabilities [2-5] affect these measurements. Thus optimization strategies are required which maximally exploit complementarity between experiments. Therefore, a modern, complete experiment simulation and analysis tool does not only need to have a highly accurate beam and detector simulation, but also powerful means to analyze correlations and degeneracies, especially for the combination of several experiments. The GLoBES software package is such a tool [6,7]. Solution method: GLoBES is a flexible software tool to simulate and analyze neutrino oscillation long-baseline and reactor experiments using a complete three-flavor description. On the one hand, it contains a comprehensive abstract experiment definition language (AEDL), which makes it possible to describe most classes of long baseline and reactor experiments at an abstract level. On the other hand, it provides a C-library to process the experiment information in order to obtain oscillation probabilities, rate vectors, and Δχ-values. In addition, it provides a binary program to test experiment definitions very quickly, before they are used by the application software. Restrictions: Currently restricted to discrete sets of sources and detectors. For example, the simulation of an atmospheric neutrino flux is not supported. Unusual features: Clear separation between experiment description and the simulation software. Additional comments: To find information on the latest version of the software and user manual, please check the author's web site, http://www.mpi-hd.mpg.de/~globes Running time: The examples included in the distribution take only a few minutes to complete. More sophisticated problems can take up to several days. References [1] V. Barger, D. Marfatia, K. Whisnant, Int. J. Mod. Phys. E 12 (2003) 569, hep-ph/0308123, and references therein. [2] G.L. Fogli, E. Lisi, Phys. Rev. D 54 (1996) 3667, hep-ph/9604415. [3] J. Burguet-Castell, M.B. Gavela, J.J. Gomez-Cadenas, P. Hernandez, O. Mena, Nucl. Phys. B 608 (2001) 301, hep-ph/0103258. [4] H. Minakata, H. Nunokawa, JHEP 0110 (2001) 001, hep-ph/0108085. [5] V. Barger, D. Marfatia, K. Whisnant, Phys. Rev. D 65 (2002) 073023, hep-ph/0112119. [6] P. Huber, M. Lindner, W. Winter, Comput. Phys. Commun. 167 (2005) 195. [7] P. Huber, J. Kopp, M. Lindner, M. Rolinec, W. Winter, Comput. Phys. Commun. 177 (2007) 432.

Fixed node diffusion Monte Carlo using a genetic algorithm: a study of the CO-(4)He(N) complex, N = 1…10.

PubMed

Ramilowski, Jordan A; Farrelly, David

2012-06-14

The diffusion Monte Carlo (DMC) method is a widely used algorithm for computing both ground and excited states of many-particle systems; for states without nodes the algorithm is numerically exact. In the presence of nodes approximations must be introduced, for example, the fixed-node approximation. Recently we have developed a genetic algorithm (GA) based approach which allows the computation of nodal surfaces on-the-fly [Ramilowski and Farrelly, Phys. Chem. Chem. Phys., 2010, 12, 12450]. Here GA-DMC is applied to the computation of rovibrational states of CO-(4)He(N) complexes with N≤ 10. These complexes have been the subject of recent high resolution microwave and millimeter-wave studies which traced the onset of microscopic superfluidity in a doped (4)He droplet, one atom at a time, up to N = 10 [Surin et al., Phys. Rev. Lett., 2008, 101, 233401; Raston et al., Phys. Chem. Chem. Phys., 2010, 12, 8260]. The frequencies of the a-type (microwave) series, which correlate with end-over-end rotation in the CO-(4)He dimer, decrease from N = 1 to 3 and then smoothly increase. This signifies the transition from a molecular complex to a quantum solvated system. The frequencies of the b-type (millimeter-wave) series, which evolves from free rotation of the rigid CO molecule, initially increase from N = 0 to N∼ 6 before starting to decrease with increasing N. An interesting feature of the b-type series, originally observed in the high resolution infra-red (IR) experiments of Tang and McKellar [J. Chem. Phys., 2003, 119, 754] is that, for N = 7, two lines are observed. The GA-DMC algorithm is found to be in good agreement with experimental results and possibly detects the small (∼0.7 cm(-1)) splitting in the b-series line at N = 7. Advantages and disadvantages of GA-DMC are discussed.

Computational Study of Chalcopyrite Semiconductors and Their Non-Linear Optical Properties

DTIC Science & Technology

2007-09-12

34 Xiaoshu Jiang, M. S. Miao , and Walter R. Lambrecht, Phys. Rev. B 71, 205212 (2005). 4. "Structure and phonons of ZnGeN 2 ," Walter R. Lambrecht, Erik All...dredge, and Kwiseon Kim Phys. Rev. B 72, 155202 (2005) 5. "Theoretical study of the phosphorus vacancy in ZnGeP 2 ," Xiaoshu Jiang, M. S. Miao , and...Rocksalt Phase Transitions," M. S. Miao and Walter R. Lambrecht, Phys. Rev. Lett. 94, 225501 (2005) 1 20070925383 b. Manuscripts submitted to peer

The Physics of the B Factories

NASA Astrophysics Data System (ADS)

Bevan, A. J.; Golob, B.; Mannel, Th.; Prell, S.; Yabsley, B. D.; Aihara, H.; Anulli, F.; Arnaud, N.; Aushev, T.; Beneke, M.; Beringer, J.; Bianchi, F.; Bigi, I. I.; Bona, M.; Brambilla, N.; Brodzicka, J.; Chang, P.; Charles, M. J.; Cheng, C. H.; Cheng, H.-Y.; Chistov, R.; Colangelo, P.; Coleman, J. P.; Drutskoy, A.; Druzhinin, V. P.; Eidelman, S.; Eigen, G.; Eisner, A. M.; Faccini, R.; Flood, K. T.; Gambino, P.; Gaz, A.; Gradl, W.; Hayashii, H.; Higuchi, T.; Hulsbergen, W. D.; Hurth, T.; Iijima, T.; Itoh, R.; Jackson, P. D.; Kass, R.; Kolomensky, Yu. G.; Kou, E.; Križan, P.; Kronfeld, A.; Kumano, S.; Kwon, Y. J.; Latham, T. E.; Leith, D. W. G. S.; Lüth, V.; Martinez-Vidal, F.; Meadows, B. T.; Mussa, R.; Nakao, M.; Nishida, S.; Ocariz, J.; Olsen, S. L.; Pakhlov, P.; Pakhlova, G.; Palano, A.; Pich, A.; Playfer, S.; Poluektov, A.; Porter, F. C.; Robertson, S. H.; Roney, J. M.; Roodman, A.; Sakai, Y.; Schwanda, C.; Schwartz, A. J.; Seidl, R.; Sekula, S. J.; Steinhauser, M.; Sumisawa, K.; Swanson, E. S.; Tackmann, F.; Trabelsi, K.; Uehara, S.; Uno, S.; van de Water, R.; Vasseur, G.; Verkerke, W.; Waldi, R.; Wang, M. Z.; Wilson, F. F.; Zupan, J.; Zupanc, A.; Adachi, I.; Albert, J.; Banerjee, Sw.; Bellis, M.; Ben-Haim, E.; Biassoni, P.; Cahn, R. N.; Cartaro, C.; Chauveau, J.; Chen, C.; Chiang, C. C.; Cowan, R.; Dalseno, J.; Davier, M.; Davies, C.; Dingfelder, J. C.; Echenard, B.; Epifanov, D.; Fulsom, B. G.; Gabareen, A. M.; Gary, J. W.; Godang, R.; Graham, M. T.; Hafner, A.; Hamilton, B.; Hartmann, T.; Hayasaka, K.; Hearty, C.; Iwasaki, Y.; Khodjamirian, A.; Kusaka, A.; Kuzmin, A.; Lafferty, G. D.; Lazzaro, A.; Li, J.; Lindemann, D.; Long, O.; Lusiani, A.; Marchiori, G.; Martinelli, M.; Miyabayashi, K.; Mizuk, R.; Mohanty, G. B.; Muller, D. R.; Nakazawa, H.; Ongmongkolkul, P.; Pacetti, S.; Palombo, F.; Pedlar, T. K.; Piilonen, L. E.; Pilloni, A.; Poireau, V.; Prothmann, K.; Pulliam, T.; Rama, M.; Ratcliff, B. N.; Roudeau, P.; Schrenk, S.; Schroeder, T.; Schubert, K. R.; Shen, C. P.; Shwartz, B.; Soffer, A.; Solodov, E. P.; Somov, A.; Starič, M.; Stracka, S.; Telnov, A. V.; Todyshev, K. Yu.; Tsuboyama, T.; Uglov, T.; Vinokurova, A.; Walsh, J. J.; Watanabe, Y.; Won, E.; Wormser, G.; Wright, D. H.; Ye, S.; Zhang, C. C.; Abachi, S.; Abashian, A.; Abe, K.; Abe, N.; Abe, R.; Abe, T.; Abrams, G. S.; Adam, I.; Adamczyk, K.; Adametz, A.; Adye, T.; Agarwal, A.; Ahmed, H.; Ahmed, M.; Ahmed, S.; Ahn, B. S.; Ahn, H. S.; Aitchison, I. J. R.; Akai, K.; Akar, S.; Akatsu, M.; Akemoto, M.; Akhmetshin, R.; Akre, R.; Alam, M. S.; Albert, J. N.; Aleksan, R.; Alexander, J. P.; Alimonti, G.; Allen, M. T.; Allison, J.; Allmendinger, T.; Alsmiller, J. R. G.; Altenburg, D.; Alwyn, K. E.; An, Q.; Anderson, J.; Andreassen, R.; Andreotti, D.; Andreotti, M.; Andress, J. C.; Angelini, C.; Anipko, D.; Anjomshoaa, A.; Anthony, P. L.; Antillon, E. A.; Antonioli, E.; Aoki, K.; Arguin, J. F.; Arinstein, K.; Arisaka, K.; Asai, K.; Asai, M.; Asano, Y.; Asgeirsson, D. J.; Asner, D. M.; Aso, T.; Aspinwall, M. L.; Aston, D.; Atmacan, H.; Aubert, B.; Aulchenko, V.; Ayad, R.; Azemoon, T.; Aziz, T.; Azzolini, V.; Azzopardi, D. E.; Baak, M. A.; Back, J. J.; Bagnasco, S.; Bahinipati, S.; Bailey, D. S.; Bailey, S.; Bailly, P.; van Bakel, N.; Bakich, A. M.; Bala, A.; Balagura, V.; Baldini-Ferroli, R.; Ban, Y.; Banas, E.; Band, H. R.; Banerjee, S.; Baracchini, E.; Barate, R.; Barberio, E.; Barbero, M.; Bard, D. J.; Barillari, T.; Barlow, N. R.; Barlow, R. J.; Barrett, M.; Bartel, W.; Bartelt, J.; Bartoldus, R.; Batignani, G.; Battaglia, M.; Bauer, J. M.; Bay, A.; Beaulieu, M.; Bechtle, P.; Beck, T. W.; Becker, J.; Becla, J.; Bedny, I.; Behari, S.; Behera, P. K.; Behn, E.; Behr, L.; Beigbeder, C.; Beiline, D.; Bell, R.; Bellini, F.; Bellodi, G.; Belous, K.; Benayoun, M.; Benelli, G.; Benitez, J. F.; Benkebil, M.; Berger, N.; Bernabeu, J.; Bernard, D.; Bernet, R.; Bernlochner, F. U.; Berryhill, J. W.; Bertsche, K.; Besson, P.; Best, D. S.; Bettarini, S.; Bettoni, D.; Bhardwaj, V.; Bhimji, W.; Bhuyan, B.; Biagini, M. E.; Biasini, M.; van Bibber, K.; Biesiada, J.; Bingham, I.; Bionta, R. M.; Bischofberger, M.; Bitenc, U.; Bizjak, I.; Blanc, F.; Blaylock, G.; Blinov, V. E.; Bloom, E.; Bloom, P. C.; Blount, N. L.; Blouw, J.; Bly, M.; Blyth, S.; Boeheim, C. T.; Bomben, M.; Bondar, A.; Bondioli, M.; Bonneaud, G. R.; Bonvicini, G.; Booke, M.; Booth, J.; Borean, C.; Borgland, A. W.; Borsato, E.; Bosi, F.; Bosisio, L.; Botov, A. A.; Bougher, J.; Bouldin, K.; Bourgeois, P.; Boutigny, D.; Bowerman, D. A.; Boyarski, A. M.; Boyce, R. F.; Boyd, J. T.; Bozek, A.; Bozzi, C.; Bračko, M.; Brandenburg, G.; Brandt, T.; Brau, B.; Brau, J.; Breon, A. B.; Breton, D.; Brew, C.; Briand, H.; Bright-Thomas, P. G.; Brigljević, V.; Britton, D. I.; Brochard, F.; Broomer, B.; Brose, J.; Browder, T. E.; Brown, C. L.; Brown, C. M.; Brown, D. N.; Browne, M.; Bruinsma, M.; Brunet, S.; Bucci, F.; Buchanan, C.; Buchmueller, O. L.; Bünger, C.; Bugg, W.; Bukin, A. D.; Bula, R.; Bulten, H.; Burchat, P. R.; Burgess, W.; Burke, J. P.; Button-Shafer, J.; Buzykaev, A. R.; Buzzo, A.; Cai, Y.; Calabrese, R.; Calcaterra, A.; Calderini, G.; Camanzi, B.; Campagna, E.; Campagnari, C.; Capra, R.; Carassiti, V.; Carpinelli, M.; Carroll, M.; Casarosa, G.; Casey, B. C. K.; Cason, N. M.; Castelli, G.; Cavallo, N.; Cavoto, G.; Cecchi, A.; Cenci, R.; Cerizza, G.; Cervelli, A.; Ceseracciu, A.; Chai, X.; Chaisanguanthum, K. S.; Chang, M. C.; Chang, Y. H.; Chang, Y. W.; Chao, D. S.; Chao, M.; Chao, Y.; Charles, E.; Chavez, C. A.; Cheaib, R.; Chekelian, V.; Chen, A.; Chen, E.; Chen, G. P.; Chen, H. F.; Chen, J.-H.; Chen, J. C.; Chen, K. F.; Chen, P.; Chen, S.; Chen, W. T.; Chen, X.; Chen, X. R.; Chen, Y. Q.; Cheng, B.; Cheon, B. G.; Chevalier, N.; Chia, Y. M.; Chidzik, S.; Chilikin, K.; Chistiakova, M. V.; Cizeron, R.; Cho, I. S.; Cho, K.; Chobanova, V.; Choi, H. H. F.; Choi, K. S.; Choi, S. K.; Choi, Y.; Choi, Y. K.; Christ, S.; Chu, P. H.; Chun, S.; Chuvikov, A.; Cibinetto, G.; Cinabro, D.; Clark, A. R.; Clark, P. J.; Clarke, C. K.; Claus, R.; Claxton, B.; Clifton, Z. C.; Cochran, J.; Cohen-Tanugi, J.; Cohn, H.; Colberg, T.; Cole, S.; Colecchia, F.; Condurache, C.; Contri, R.; Convert, P.; Convery, M. R.; Cooke, P.; Copty, N.; Cormack, C. M.; Dal Corso, F.; Corwin, L. A.; Cossutti, F.; Cote, D.; Cotta Ramusino, A.; Cottingham, W. N.; Couderc, F.; Coupal, D. P.; Covarelli, R.; Cowan, G.; Craddock, W. W.; Crane, G.; Crawley, H. B.; Cremaldi, L.; Crescente, A.; Cristinziani, M.; Crnkovic, J.; Crosetti, G.; Cuhadar-Donszelmann, T.; Cunha, A.; Curry, S.; D'Orazio, A.; Dû, S.; Dahlinger, G.; Dahmes, B.; Dallapiccola, C.; Danielson, N.; Danilov, M.; Das, A.; Dash, M.; Dasu, S.; Datta, M.; Daudo, F.; Dauncey, P. D.; David, P.; Davis, C. L.; Day, C. T.; De Mori, F.; De Domenico, G.; De Groot, N.; De la Vaissière, C.; de la Vaissière, Ch.; de Lesquen, A.; De Nardo, G.; de Sangro, R.; De Silva, A.; DeBarger, S.; Decker, F. J.; del Amo Sanchez, P.; Del Buono, L.; Del Gamba, V.; del Re, D.; Della Ricca, G.; Denig, A. G.; Derkach, D.; Derrington, I. M.; DeStaebler, H.; Destree, J.; Devmal, S.; Dey, B.; Di Girolamo, B.; Marco, E. Di; Dickopp, M.; Dima, M. O.; Dittrich, S.; Dittongo, S.; Dixon, P.; Dneprovsky, L.; Dohou, F.; Doi, Y.; Doležal, Z.; Doll, D. A.; Donald, M.; Dong, L.; Dong, L. Y.; Dorfan, J.; Dorigo, A.; Dorsten, M. P.; Dowd, R.; Dowdell, J.; Drásal, Z.; Dragic, J.; Drummond, B. W.; Dubitzky, R. S.; Dubois-Felsmann, G. P.; Dubrovin, M. S.; Duh, Y. C.; Duh, Y. T.; Dujmic, D.; Dungel, W.; Dunwoodie, W.; Dutta, D.; Dvoretskii, A.; Dyce, N.; Ebert, M.; Eckhart, E. A.; Ecklund, S.; Eckmann, R.; Eckstein, P.; Edgar, C. L.; Edwards, A. J.; Egede, U.; Eichenbaum, A. M.; Elmer, P.; Emery, S.; Enari, Y.; Enomoto, R.; Erdos, E.; Erickson, R.; Ernst, J. A.; Erwin, R. J.; Escalier, M.; Eschenburg, V.; Eschrich, I.; Esen, S.; Esteve, L.; Evangelisti, F.; Everton, C. W.; Eyges, V.; Fabby, C.; Fabozzi, F.; Fahey, S.; Falbo, M.; Fan, S.; Fang, F.; Fanin, C.; Farbin, A.; Farhat, H.; Fast, J. E.; Feindt, M.; Fella, A.; Feltresi, E.; Ferber, T.; Fernholz, R. E.; Ferrag, S.; Ferrarotto, F.; Ferroni, F.; Field, R. C.; Filippi, A.; Finocchiaro, G.; Fioravanti, E.; Firmino da Costa, J.; Fischer, P.-A.; Fisher, A. S.; Fisher, P. H.; Flacco, C. J.; Flack, R. L.; Flaecher, H. U.; Flanagan, J.; Flanigan, J. M.; Ford, K. E.; Ford, W. T.; Forster, I. J.; Forti, A. C.; Forti, F.; Fortin, D.; Foster, B.; Foulkes, S. D.; Fouque, G.; Fox, J.; Franchini, P.; Franco Sevilla, M.; Franek, B.; Frank, E. D.; Fransham, K. B.; Fratina, S.; Fratini, K.; Frey, A.; Frey, R.; Friedl, M.; Fritsch, M.; Fry, J. R.; Fujii, H.; Fujikawa, M.; Fujita, Y.; Fujiyama, Y.; Fukunaga, C.; Fukushima, M.; Fullwood, J.; Funahashi, Y.; Funakoshi, Y.; Furano, F.; Furman, M.; Furukawa, K.; Futterschneider, H.; Gabathuler, E.; Gabriel, T. A.; Gabyshev, N.; Gaede, F.; Gagliardi, N.; Gaidot, A.; Gaillard, J.-M.; Gaillard, J. R.; Galagedera, S.; Galeazzi, F.; Gallo, F.; Gamba, D.; Gamet, R.; Gan, K. K.; Gandini, P.; Ganguly, S.; Ganzhur, S. F.; Gao, Y. Y.; Gaponenko, I.; Garmash, A.; Garra Tico, J.; Garzia, I.; Gaspero, M.; Gastaldi, F.; Gatto, C.; Gaur, V.; Geddes, N. I.; Geld, T. L.; Genat, J.-F.; George, K. A.; George, M.; George, S.; Georgette, Z.; Gershon, T. J.; Gill, M. S.; Gillard, R.; Gilman, J. D.; Giordano, F.; Giorgi, M. A.; Giraud, P.-F.; Gladney, L.; Glanzman, T.; Glattauer, R.; Go, A.; Goetzen, K.; Goh, Y. M.; Gokhroo, G.; Goldenzweig, P.; Golubev, V. B.; Gopal, G. P.; Gordon, A.; Gorišek, A.; Goriletsky, V. I.; Gorodeisky, R.; Gosset, L.; Gotow, K.; Gowdy, S. J.; Graffin, P.; Grancagnolo, S.; Grauges, E.; Graziani, G.; Green, M. G.; Greene, M. G.; Grenier, G. J.; Grenier, P.; Griessinger, K.; Grillo, A. A.; Grinyov, B. V.; Gritsan, A. V.; Grosdidier, G.; Grosse Perdekamp, M.; Grosso, P.; Grothe, M.; Groysman, Y.; Grünberg, O.; Guido, E.; Guler, H.; Gunawardane, N. J. W.; Guo, Q. H.; Guo, R. S.; Guo, Z. J.; Guttman, N.; Ha, H.; Ha, H. C.; Haas, T.; Haba, J.; Hachtel, J.; Hadavand, H. K.; Hadig, T.; Hagner, C.; Haire, M.; Haitani, F.; Haji, T.; Haller, G.; Halyo, V.; Hamano, K.; Hamasaki, H.; Hamel de Monchenault, G.; Hamilton, J.; Hamilton, R.; Hamon, O.; Han, B. Y.; Han, Y. L.; Hanada, H.; Hanagaki, K.; Handa, F.; Hanson, J. E.; Hanushevsky, A.; Hara, K.; Hara, T.; Harada, Y.; Harrison, P. F.; Harrison, T. J.; Harrop, B.; Hart, A. J.; Hart, P. A.; Hartfiel, B. L.; Harton, J. L.; Haruyama, T.; Hasan, A.; Hasegawa, Y.; Hast, C.; Hastings, N. C.; Hasuko, K.; Hauke, A.; Hawkes, C. M.; Hayashi, K.; Hazumi, M.; Hee, C.; Heenan, E. M.; Heffernan, D.; Held, T.; Henderson, R.; Henderson, S. W.; Hertzbach, S. S.; Hervé, S.; Heß, M.; Heusch, C. A.; Hicheur, A.; Higashi, Y.; Higasino, Y.; Higuchi, I.; Hikita, S.; Hill, E. J.; Himel, T.; Hinz, L.; Hirai, T.; Hirano, H.; Hirschauer, J. F.; Hitlin, D. G.; Hitomi, N.; Hodgkinson, M. C.; Höcker, A.; Hoi, C. T.; Hojo, T.; Hokuue, T.; Hollar, J. J.; Hong, T. M.; Honscheid, K.; Hooberman, B.; Hopkins, D. A.; Horii, Y.; Hoshi, Y.; Hoshina, K.; Hou, S.; Hou, W. S.; Hryn'ova, T.; Hsiung, Y. B.; Hsu, C. L.; Hsu, S. C.; Hu, H.; Hu, T.; Huang, H. C.; Huang, T. J.; Huang, Y. C.; Huard, Z.; Huffer, M. E.; Hufnagel, D.; Hung, T.; Hutchcroft, D. E.; Hyun, H. J.; Ichizawa, S.; Igaki, T.; Igarashi, A.; Igarashi, S.; Igarashi, Y.; Igonkina, O.; Ikado, K.; Ikeda, H.; Ikeda, H.; Ikeda, K.; Ilic, J.; Inami, K.; Innes, W. R.; Inoue, Y.; Ishikawa, A.; Ishino, H.; Itagaki, K.; Itami, S.; Itoh, K.; Ivanchenko, V. N.; Iverson, R.; Iwabuchi, M.; Iwai, G.; Iwai, M.; Iwaida, S.; Iwamoto, M.; Iwasaki, H.; Iwasaki, M.; Iwashita, T.; Izen, J. M.; Jackson, D. J.; Jackson, F.; Jackson, G.; Jackson, P. S.; Jacobsen, R. G.; Jacoby, C.; Jaegle, I.; Jain, V.; Jalocha, P.; Jang, H. K.; Jasper, H.; Jawahery, A.; Jayatilleke, S.; Jen, C. M.; Jensen, F.; Jessop, C. P.; Ji, X. B.; John, M. J. J.; Johnson, D. R.; Johnson, J. R.; Jolly, S.; Jones, M.; Joo, K. K.; Joshi, N.; Joshi, N. J.; Judd, D.; Julius, T.; Kadel, R. W.; Kadyk, J. A.; Kagan, H.; Kagan, R.; Kah, D. H.; Kaiser, S.; Kaji, H.; Kajiwara, S.; Kakuno, H.; Kameshima, T.; Kaminski, J.; Kamitani, T.; Kaneko, J.; Kang, J. H.; Kang, J. S.; Kani, T.; Kapusta, P.; Karbach, T. M.; Karolak, M.; Karyotakis, Y.; Kasami, K.; Katano, G.; Kataoka, S. U.; Katayama, N.; Kato, E.; Kato, Y.; Kawai, H.; Kawai, M.; Kawamura, N.; Kawasaki, T.; Kay, J.; Kay, M.; Kelly, M. P.; Kelsey, M. H.; Kent, N.; Kerth, L. T.; Khan, A.; Khan, H. R.; Kharakh, D.; Kibayashi, A.; Kichimi, H.; Kiesling, C.; Kikuchi, M.; Kikutani, E.; Kim, B. H.; Kim, C. H.; Kim, D. W.; Kim, H.; Kim, H. J.; Kim, H. O.; Kim, H. W.; Kim, J. B.; Kim, J. H.; Kim, K. T.; Kim, M. J.; Kim, P.; Kim, S. K.; Kim, S. M.; Kim, T. H.; Kim, Y. I.; Kim, Y. J.; King, G. J.; Kinoshita, K.; Kirk, A.; Kirkby, D.; Kitayama, I.; Klemetti, M.; Klose, V.; Klucar, J.; Knecht, N. S.; Knoepfel, K. J.; Knowles, D. J.; Ko, B. R.; Kobayashi, N.; Kobayashi, S.; Kobayashi, T.; Kobel, M. J.; Koblitz, S.; Koch, H.; Kocian, M. L.; Kodyš, P.; Koeneke, K.; Kofler, R.; Koike, S.; Koishi, S.; Koiso, H.; Kolb, J. A.; Kolya, S. D.; Kondo, Y.; Konishi, H.; Koppenburg, P.; Koptchev, V. B.; Kordich, T. M. B.; Korol, A. A.; Korotushenko, K.; Korpar, S.; Kouzes, R. T.; Kovalskyi, D.; Kowalewski, R.; Kozakai, Y.; Kozanecki, W.; Kral, J. F.; Krasnykh, A.; Krause, R.; Kravchenko, E. A.; Krebs, J.; Kreisel, A.; Kreps, M.; Krishnamurthy, M.; Kroeger, R.; Kroeger, W.; Krokovny, P.; Kronenbitter, B.; Kroseberg, J.; Kubo, T.; Kuhr, T.; Kukartsev, G.; Kulasiri, R.; Kulikov, A.; Kumar, R.; Kumar, S.; Kumita, T.; Kuniya, T.; Kunze, M.; Kuo, C. C.; Kuo, T.-L.; Kurashiro, H.; Kurihara, E.; Kurita, N.; Kuroki, Y.; Kurup, A.; Kutter, P. E.; Kuznetsova, N.; Kvasnička, P.; Kyberd, P.; Kyeong, S. H.; Lacker, H. M.; Lae, C. K.; Lamanna, E.; Lamsa, J.; Lanceri, L.; Landi, L.; Lang, M. I.; Lange, D. J.; Lange, J. S.; Langenegger, U.; Langer, M.; Lankford, A. J.; Lanni, F.; Laplace, S.; Latour, E.; Lau, Y. P.; Lavin, D. R.; Layter, J.; Lebbolo, H.; LeClerc, C.; Leddig, T.; Leder, G.; Le Diberder, F.; Lee, C. L.; Lee, J.; Lee, J. S.; Lee, M. C.; Lee, M. H.; Lee, M. J.; Lee, S.-J.; Lee, S. E.; Lee, S. H.; Lee, Y. J.; Lees, J. P.; Legendre, M.; Leitgab, M.; Leitner, R.; Leonardi, E.; Leonidopoulos, C.; Lepeltier, V.; Leruste, Ph.; Lesiak, T.; Levi, M. E.; Levy, S. L.; Lewandowski, B.; Lewczuk, M. J.; Lewis, P.; Li, H.; Li, H. B.; Li, S.; Li, X.; Li, Y.; Gioi, L. Li; Libby, J.; Lidbury, J.; Lillard, V.; Lim, C. L.; Limosani, A.; Lin, C. S.; Lin, J. Y.; Lin, S. W.; Lin, Y. S.; Lindquist, B.; Lindsay, C.; Lista, L.; Liu, C.; Liu, F.; Liu, H.; Liu, H. M.; Liu, J.; Liu, R.; Liu, T.; Liu, Y.; Liu, Z. Q.; Liventsev, D.; Lo Vetere, M.; Locke, C. B.; Lockman, W. S.; Di Lodovico, F.; Lombardo, V.; London, G. W.; Lopes Pegna, D.; Lopez, L.; Lopez-March, N.; Lory, J.; LoSecco, J. M.; Lou, X. C.; Louvot, R.; Lu, A.; Lu, C.; Lu, M.; Lu, R. S.; Lueck, T.; Luitz, S.; Lukin, P.; Lund, P.; Luppi, E.; Lutz, A. M.; Lutz, O.; Lynch, G.; Lynch, H. L.; Lyon, A. J.; Lyubinsky, V. R.; MacFarlane, D. B.; Mackay, C.; MacNaughton, J.; Macri, M. M.; Madani, S.; Mader, W. F.; Majewski, S. A.; Majumder, G.; Makida, Y.; Malaescu, B.; Malaguti, R.; Malclés, J.; Mallik, U.; Maly, E.; Mamada, H.; Manabe, A.; Mancinelli, G.; Mandelkern, M.; Mandl, F.; Manfredi, P. F.; Mangeol, D. J. J.; Manoni, E.; Mao, Z. P.; Margoni, M.; Marker, C. E.; Markey, G.; Marks, J.; Marlow, D.; Marques, V.; Marsiske, H.; Martellotti, S.; Martin, E. C.; Martin, J. P.; Martin, L.; Martinez, A. J.; Marzolla, M.; Mass, A.; Masuzawa, M.; Mathieu, A.; Matricon, P.; Matsubara, T.; Matsuda, T.; Matsuda, T.; Matsumoto, H.; Matsumoto, S.; Matsumoto, T.; Matsuo, H.; Mattison, T. S.; Matvienko, D.; Matyja, A.; Mayer, B.; Mazur, M. A.; Mazzoni, M. A.; McCulloch, M.; McDonald, J.; McFall, J. D.; McGrath, P.; McKemey, A. K.; McKenna, J. A.; Mclachlin, S. E.; McMahon, S.; McMahon, T. R.; McOnie, S.; Medvedeva, T.; Melen, R.; Mellado, B.; Menges, W.; Menke, S.; Merchant, A. M.; Merkel, J.; Messner, R.; Metcalfe, S.; Metzler, S.; Meyer, N. T.; Meyer, T. I.; Meyer, W. T.; Michael, A. K.; Michelon, G.; Michizono, S.; Micout, P.; Miftakov, V.; Mihalyi, A.; Mikami, Y.; Milanes, D. A.; Milek, M.; Mimashi, T.; Minamora, J. S.; Mindas, C.; Minutoli, S.; Mir, L. M.; Mishra, K.; Mitaroff, W.; Miyake, H.; Miyashita, T. S.; Miyata, H.; Miyazaki, Y.; Moffitt, L. C.; Mohanty, G. B.; Mohapatra, A.; Mohapatra, A. K.; Mohapatra, D.; Moll, A.; Moloney, G. R.; Mols, J. P.; Mommsen, R. K.; Monge, M. R.; Monorchio, D.; Moore, T. B.; Moorhead, G. F.; Mora de Freitas, P.; Morandin, M.; Morgan, N.; Morgan, S. E.; Morganti, M.; Morganti, S.; Mori, S.; Mori, T.; Morii, M.; Morris, J. P.; Morsani, F.; Morton, G. W.; Moss, L. J.; Mouly, J. P.; Mount, R.; Mueller, J.; Müller-Pfefferkorn, R.; Mugge, M.; Muheim, F.; Muir, A.; Mullin, E.; Munerato, M.; Murakami, A.; Murakami, T.; Muramatsu, N.; Musico, P.; Nagai, I.; Nagamine, T.; Nagasaka, Y.; Nagashima, Y.; Nagayama, S.; Nagel, M.; Naisbit, M. T.; Nakadaira, T.; Nakahama, Y.; Nakajima, M.; Nakajima, T.; Nakamura, I.; Nakamura, T.; Nakamura, T. T.; Nakano, E.; Nakayama, H.; Nam, J. W.; Narita, S.; Narsky, I.; Nash, J. A.; Natkaniec, Z.; Nauenberg, U.; Nayak, M.; Neal, H.; Nedelkovska, E.; Negrini, M.; Neichi, K.; Nelson, D.; Nelson, S.; Neri, N.; Nesom, G.; Neubauer, S.; Newman-Coburn, D.; Ng, C.; Nguyen, X.; Nicholson, H.; Niebuhr, C.; Nief, J. Y.; Niiyama, M.; Nikolich, M. B.; Nisar, N. K.; Nishimura, K.; Nishio, Y.; Nitoh, O.; Nogowski, R.; Noguchi, S.; Nomura, T.; Nordby, M.; Nosochkov, Y.; Novokhatski, A.; Nozaki, S.; Nozaki, T.; Nugent, I. M.; O'Grady, C. P.; O'Neale, S. W.; O'Neill, F. G.; Oberhof, B.; Oddone, P. J.; Ofte, I.; Ogawa, A.; Ogawa, K.; Ogawa, S.; Ogawa, Y.; Ohkubo, R.; Ohmi, K.; Ohnishi, Y.; Ohno, F.; Ohshima, T.; Ohshima, Y.; Ohuchi, N.; Oide, K.; Oishi, N.; Okabe, T.; Okazaki, N.; Okazaki, T.; Okuno, S.; Olaiya, E. O.; Olivas, A.; Olley, P.; Olsen, J.; Ono, S.; Onorato, G.; Onuchin, A. P.; Onuki, Y.; Ooba, T.; Orimoto, T. J.; Oshima, T.; Osipenkov, I. L.; Ostrowicz, W.; Oswald, C.; Otto, S.; Oyang, J.; Oyanguren, A.; Ozaki, H.; Ozcan, V. E.; Paar, H. P.; Padoan, C.; Paick, K.; Palka, H.; Pan, B.; Pan, Y.; Panduro Vazquez, W.; Panetta, J.; Panova, A. I.; Panvini, R. S.; Panzenböck, E.; Paoloni, E.; Paolucci, P.; Pappagallo, M.; Paramesvaran, S.; Park, C. S.; Park, C. W.; Park, H.; Park, H. K.; Park, K. S.; Park, W.; Parry, R. J.; Parslow, N.; Passaggio, S.; Pastore, F. C.; Patel, P. M.; Patrignani, C.; Patteri, P.; Pavel, T.; Pavlovich, J.; Payne, D. J.; Peak, L. S.; Peimer, D. R.; Pelizaeus, M.; Pellegrini, R.; Pelliccioni, M.; Peng, C. C.; Peng, J. C.; Peng, K. C.; Peng, T.; Penichot, Y.; Pennazzi, S.; Pennington, M. R.; Penny, R. C.; Penzkofer, A.; Perazzo, A.; Perez, A.; Perl, M.; Pernicka, M.; Perroud, J.-P.; Peruzzi, I. M.; Pestotnik, R.; Peters, K.; Peters, M.; Petersen, B. A.; Petersen, T. C.; Petigura, E.; Petrak, S.; Petrella, A.; Petrič, M.; Petzold, A.; Pia, M. G.; Piatenko, T.; Piccolo, D.; Piccolo, M.; Piemontese, L.; Piemontese, M.; Pierini, M.; Pierson, S.; Pioppi, M.; Piredda, G.; Pivk, M.; Plaszczynski, S.; Polci, F.; Pompili, A.; Poropat, P.; Posocco, M.; Potter, C. T.; Potter, R. J. L.; Prasad, V.; Prebys, E.; Prencipe, E.; Prendki, J.; Prepost, R.; Prest, M.; Prim, M.; Pripstein, M.; Prudent, X.; Pruvot, S.; Puccio, E. M. T.; Purohit, M. V.; Qi, N. D.; Quinn, H.; Raaf, J.; Rabberman, R.; Raffaelli, F.; Ragghianti, G.; Rahatlou, S.; Rahimi, A. M.; Rahmat, R.; Rakitin, A. Y.; Randle-Conde, A.; Rankin, P.; Rashevskaya, I.; Ratkovsky, S.; Raven, G.; Re, V.; Reep, M.; Regensburger, J. J.; Reidy, J.; Reif, R.; Reisert, B.; Renard, C.; Renga, F.; Ricciardi, S.; Richman, J. D.; Ritchie, J. L.; Ritter, M.; Rivetta, C.; Rizzo, G.; Roat, C.; Robbe, P.; Roberts, D. A.; Robertson, A. I.; Robutti, E.; Rodier, S.; Rodriguez, D. M.; Rodriguez, J. L.; Rodriguez, R.; Roe, N. A.; Röhrken, M.; Roethel, W.; Rolquin, J.; Romanov, L.; Romosan, A.; Ronan, M. T.; Rong, G.; Ronga, F. J.; Roos, L.; Root, N.; Rosen, M.; Rosenberg, E. I.; Rossi, A.; Rostomyan, A.; Rotondo, M.; Roussot, E.; Roy, J.; Rozanska, M.; Rozen, Y.; Rozen, Y.; Rubin, A. E.; Ruddick, W. O.; Ruland, A. M.; Rybicki, K.; Ryd, A.; Ryu, S.; Ryuko, J.; Sabik, S.; Sacco, R.; Saeed, M. A.; Safai Tehrani, F.; Sagawa, H.; Sahoo, H.; Sahu, S.; Saigo, M.; Saito, T.; Saitoh, S.; Sakai, K.; Sakamoto, H.; Sakaue, H.; Saleem, M.; Salnikov, A. A.; Salvati, E.; Salvatore, F.; Samuel, A.; Sanders, D. A.; Sanders, P.; Sandilya, S.; Sandrelli, F.; Sands, W.; Sands, W. R.; Sanpei, M.; Santel, D.; Santelj, L.; Santoro, V.; Santroni, A.; Sanuki, T.; Sarangi, T. R.; Saremi, S.; Sarti, A.; Sasaki, T.; Sasao, N.; Satapathy, M.; Sato, Nobuhiko; Sato, Noriaki; Sato, Y.; Satoyama, N.; Satpathy, A.; Savinov, V.; Savvas, N.; Saxton, O. H.; Sayeed, K.; Schaffner, S. F.; Schalk, T.; Schenk, S.; Schieck, J. R.; Schietinger, T.; Schilling, C. J.; Schindler, R. H.; Schmid, S.; Schmitz, R. E.; Schmuecker, H.; Schneider, O.; Schnell, G.; Schönmeier, P.; Schofield, K. C.; Schott, G.; Schröder, H.; Schram, M.; Schubert, J.; Schümann, J.; Schultz, J.; Schumm, B. A.; Schune, M. H.; Schwanke, U.; Schwarz, H.; Schwiening, J.; Schwierz, R.; Schwitters, R. F.; Sciacca, C.; Sciolla, G.; Scott, I. J.; Seeman, J.; Seiden, A.; Seitz, R.; Seki, T.; Sekiya, A. I.; Semenov, S.; Semmler, D.; Sen, S.; Senyo, K.; Seon, O.; Serbo, V. V.; Serednyakov, S. I.; Serfass, B.; Serra, M.; Serrano, J.; Settai, Y.; Seuster, R.; Sevior, M. E.; Shakhova, K. V.; Shang, L.; Shapkin, M.; Sharma, V.; Shebalin, V.; Shelkov, V. G.; Shen, B. C.; Shen, D. Z.; Shen, Y. T.; Sherwood, D. J.; Shibata, T.; Shibata, T. A.; Shibuya, H.; Shidara, T.; Shimada, K.; Shimoyama, M.; Shinomiya, S.; Shiu, J. G.; Shorthouse, H. W.; Shpilinskaya, L. I.; Sibidanov, A.; Sicard, E.; Sidorov, A.; Sidorov, V.; Siegle, V.; Sigamani, M.; Simani, M. C.; Simard, M.; Simi, G.; Simon, F.; Simonetto, F.; Sinev, N. B.; Singh, H.; Singh, J. B.; Sinha, R.; Sitt, S.; Skovpen, Yu. I.; Sloane, R. J.; Smerkol, P.; Smith, A. J. S.; Smith, D.; Smith, D. S.; Smith, J. G.; Smol, A.; Snoek, H. L.; Snyder, A.; So, R. Y.; Sobie, R. J.; Soderstrom, E.; Soha, A.; Sohn, Y. S.; Sokoloff, M. D.; Sokolov, A.; Solagna, P.; Solovieva, E.; Soni, N.; Sonnek, P.; Sordini, V.; Spaan, B.; Spanier, S. M.; Spencer, E.; Speziali, V.; Spitznagel, M.; Spradlin, P.; Staengle, H.; Stamen, R.; Stanek, M.; Stanič, S.; Stark, J.; Steder, M.; Steininger, H.; Steinke, M.; Stelzer, J.; Stevanato, E.; Stocchi, A.; Stock, R.; Stoeck, H.; Stoker, D. P.; Stroili, R.; Strom, D.; Strother, P.; Strube, J.; Stugu, B.; Stypula, J.; Su, D.; Suda, R.; Sugahara, R.; Sugi, A.; Sugimura, T.; Sugiyama, A.; Suitoh, S.; Sullivan, M. K.; Sumihama, M.; Sumiyoshi, T.; Summers, D. J.; Sun, L.; Sun, S.; Sundermann, J. E.; Sung, H. F.; Susaki, Y.; Sutcliffe, P.; Suzuki, A.; Suzuki, J.; Suzuki, J. I.; Suzuki, K.; Suzuki, S.; Suzuki, S. Y.; Swain, J. E.; Swain, S. K.; T'Jampens, S.; Tabata, M.; Tackmann, K.; Tajima, H.; Tajima, O.; Takahashi, K.; Takahashi, S.; Takahashi, T.; Takasaki, F.; Takayama, T.; Takita, M.; Tamai, K.; Tamponi, U.; Tamura, N.; Tan, N.; Tan, P.; Tanabe, K.; Tanabe, T.; Tanaka, H. A.; Tanaka, J.; Tanaka, M.; Tanaka, S.; Tanaka, Y.; Tanida, K.; Taniguchi, N.; Taras, P.; Tasneem, N.; Tatishvili, G.; Tatomi, T.; Tawada, M.; Taylor, F.; Taylor, G. N.; Taylor, G. P.; Telnov, V. I.; Teodorescu, L.; Ter-Antonyan, R.; Teramoto, Y.; Teytelman, D.; Thérin, G.; Thiebaux, Ch.; Thiessen, D.; Thomas, E. W.; Thompson, J. M.; Thorne, F.; Tian, X. C.; Tibbetts, M.; Tikhomirov, I.; Tinslay, J. S.; Tiozzo, G.; Tisserand, V.; Tocut, V.; Toki, W. H.; Tomassini, E. W.; Tomoto, M.; Tomura, T.; Torassa, E.; Torrence, E.; Tosi, S.; Touramanis, C.; Toussaint, J. C.; Tovey, S. N.; Trapani, P. P.; Treadwell, E.; Triggiani, G.; Trincaz-Duvoid, S.; Trischuk, W.; Troost, D.; Trunov, A.; Tsai, K. L.; Tsai, Y. T.; Tsujita, Y.; Tsukada, K.; Tsukamoto, T.; Tuggle, J. M.; Tumanov, A.; Tung, Y. W.; Turnbull, L.; Turner, J.; Turri, M.; Uchida, K.; Uchida, M.; Uchida, Y.; Ueki, M.; Ueno, K.; Ujiie, N.; Ulmer, K. A.; Unno, Y.; Urquijo, P.; Ushiroda, Y.; Usov, Y.; Usseglio, M.; Usuki, Y.; Uwer, U.; Va'vra, J.; Vahsen, S. E.; Vaitsas, G.; Valassi, A.; Vallazza, E.; Vallereau, A.; Vanhoefer, P.; van Hoek, W. C.; Van Hulse, C.; van Winkle, D.; Varner, G.; Varnes, E. W.; Varvell, K. E.; Vasileiadis, G.; Velikzhanin, Y. S.; Verderi, M.; Versillé, S.; Vervink, K.; Viaud, B.; Vidal, P. B.; Villa, S.; Villanueva-Perez, P.; Vinograd, E. L.; Vitale, L.; Vitug, G. M.; Voß, C.; Voci, C.; Voena, C.; Volk, A.; von Wimmersperg-Toeller, J. H.; Vorobyev, V.; Vossen, A.; Vuagnin, G.; Vuosalo, C. O.; Wacker, K.; Wagner, A. P.; Wagner, D. L.; Wagner, G.; Wagner, M. N.; Wagner, S. R.; Wagoner, D. E.; Walker, D.; Walkowiak, W.; Wallom, D.; Wang, C. C.; Wang, C. H.; Wang, J.; Wang, J. G.; Wang, K.; Wang, L.; Wang, L. L.; Wang, P.; Wang, T. J.; Wang, W. F.; Wang, X. L.; Wang, Y. F.; Wappler, F. R.; Watanabe, M.; Watson, A. T.; Watson, J. E.; Watson, N. K.; Watt, M.; Weatherall, J. H.; Weaver, M.; Weber, T.; Wedd, R.; Wei, J. T.; Weidemann, A. W.; Weinstein, A. J. R.; Wenzel, W. A.; West, C. A.; West, C. G.; West, T. J.; White, E.; White, R. M.; Wicht, J.; Widhalm, L.; Wiechczynski, J.; Wienands, U.; Wilden, L.; Wilder, M.; Williams, D. C.; Williams, G.; Williams, J. C.; Williams, K. M.; Williams, M. I.; Willocq, S. Y.; Wilson, J. R.; Wilson, M. G.; Wilson, R. J.; Winklmeier, F.; Winstrom, L. O.; Winter, M. A.; Wisniewski, W. J.; Wittgen, M.; Wittlin, J.; Wittmer, W.; Wixted, R.; Woch, A.; Wogsland, B. J.; Won, E.; Wong, Q. K.; Wray, B. C.; Wren, A. C.; Wright, D. M.; Wu, C. H.; Wu, J.; Wu, S. L.; Wulsin, H. W.; Xella, S. M.; Xie, Q. L.; Xie, Y.; Xu, Z. Z.; Yéche, Ch.; Yamada, Y.; Yamaga, M.; Yamaguchi, A.; Yamaguchi, H.; Yamaki, T.; Yamamoto, H.; Yamamoto, N.; Yamamoto, R. K.; Yamamoto, S.; Yamanaka, T.; Yamaoka, H.; Yamaoka, J.; Yamaoka, Y.; Yamashita, Y.; Yamauchi, M.; Yan, D. S.; Yan, Y.; Yanai, H.; Yanaka, S.; Yang, H.; Yang, R.; Yang, S.; Yarritu, A. K.; Yashchenko, S.; Yashima, J.; Yasin, Z.; Yasu, Y.; Ye, S. W.; Yeh, P.; Yi, J. I.; Yi, K.; Yi, M.; Yin, Z. W.; Ying, J.; Yocky, G.; Yokoyama, K.; Yokoyama, M.; Yokoyama, T.; Yoshida, K.; Yoshida, M.; Yoshimura, Y.; Young, C. C.; Yu, C. X.; Yu, Z.; Yuan, C. Z.; Yuan, Y.; Yumiceva, F. X.; Yusa, Y.; Yushkov, A. N.; Yuta, H.; Zacek, V.; Zain, S. B.; Zallo, A.; Zambito, S.; Zander, D.; Zang, S. L.; Zanin, D.; Zaslavsky, B. G.; Zeng, Q. L.; Zghiche, A.; Zhang, B.; Zhang, J.; Zhang, J.; Zhang, L.; Zhang, L. M.; Zhang, S. Q.; Zhang, Z. P.; Zhao, H. W.; Zhao, M.; Zhao, Z. G.; Zheng, Y.; Zheng, Y. H.; Zheng, Z. P.; Zhilich, V.; Zhou, P.; Zhu, R. Y.; Zhu, Y. S.; Zhu, Z. M.; Zhulanov, V.; Ziegler, T.; Ziegler, V.; Zioulas, G.; Zisman, M.; Zito, M.; Zürcher, D.; Zwahlen, N.; Zyukova, O.; Živko, T.; Žontar, D.

2014-11-01

This work is on the Physics of the B Factories. Part A of this book contains a brief description of the SLAC and KEK B Factories as well as their detectors, BaBar and Belle, and data taking related issues. Part B discusses tools and methods used by the experiments in order to obtain results. The results themselves can be found in Part C. Please note that version 3 on the archive is the auxiliary version of the Physics of the B Factories book. This uses the notation alpha, beta, gamma for the angles of the Unitarity Triangle. The nominal version uses the notation phi_1, phi_2 and phi_3. Please cite this work as Eur. Phys. J. C74 (2014) 3026.

Bridging single and multireference coupled cluster theories with universal state selective formalism

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bhaskaran-Nair, Kiran; Kowalski, Karol

2013-05-28

The universal state selective (USS) multireference approach is used to construct new energy functionals which offers a unique possibility of bridging single and multireference coupled cluster theories (SR/MRCC). These functionals, which can be used to develop iterative and non-iterative approaches, utilize a special form of the trial wavefunctions, which assure additive separability (or size-consistency) of the USS energies in the non-interacting subsystem limit. When the USS formalism is combined with approximate SRCC theories, the resulting formalism can be viewed as a size-consistent version of the method of moments of coupled cluster equations (MMCC) employing a MRCC trial wavefunction. Special casesmore » of the USS formulations, which utilize single reference state specific CC (V.V. Ivanov, D.I. Lyakh, L. Adamowicz, Phys. Chem. Chem. Phys. 11, 2355 (2009)) and tailored CC (T. Kinoshita, O. Hino, R.J. Bartlett, J. Chem. Phys. 123, 074106 (2005)) expansions are also discussed.« less

Statistical mechanical theory for steady state systems. VI. Variational principles

NASA Astrophysics Data System (ADS)

Attard, Phil

2006-12-01

Several variational principles that have been proposed for nonequilibrium systems are analyzed. These include the principle of minimum rate of entropy production due to Prigogine [Introduction to Thermodynamics of Irreversible Processes (Interscience, New York, 1967)], the principle of maximum rate of entropy production, which is common on the internet and in the natural sciences, two principles of minimum dissipation due to Onsager [Phys. Rev. 37, 405 (1931)] and to Onsager and Machlup [Phys. Rev. 91, 1505 (1953)], and the principle of maximum second entropy due to Attard [J. Chem.. Phys. 122, 154101 (2005); Phys. Chem. Chem. Phys. 8, 3585 (2006)]. The approaches of Onsager and Attard are argued to be the only viable theories. These two are related, although their physical interpretation and mathematical approximations differ. A numerical comparison with computer simulation results indicates that Attard's expression is the only accurate theory. The implications for the Langevin and other stochastic differential equations are discussed.

A DAFT DL_POLY distributed memory adaptation of the Smoothed Particle Mesh Ewald method

NASA Astrophysics Data System (ADS)

Bush, I. J.; Todorov, I. T.; Smith, W.

2006-09-01

The Smoothed Particle Mesh Ewald method [U. Essmann, L. Perera, M.L. Berkowtz, T. Darden, H. Lee, L.G. Pedersen, J. Chem. Phys. 103 (1995) 8577] for calculating long ranged forces in molecular simulation has been adapted for the parallel molecular dynamics code DL_POLY_3 [I.T. Todorov, W. Smith, Philos. Trans. Roy. Soc. London 362 (2004) 1835], making use of a novel 3D Fast Fourier Transform (DAFT) [I.J. Bush, The Daresbury Advanced Fourier transform, Daresbury Laboratory, 1999] that perfectly matches the Domain Decomposition (DD) parallelisation strategy [W. Smith, Comput. Phys. Comm. 62 (1991) 229; M.R.S. Pinches, D. Tildesley, W. Smith, Mol. Sim. 6 (1991) 51; D. Rapaport, Comput. Phys. Comm. 62 (1991) 217] of the DL_POLY_3 code. In this article we describe software adaptations undertaken to import this functionality and provide a review of its performance.

Influence of the parallel nonlinearity on zonal flows and heat transport in global gyrokinetic particle-in-cell simulations

NASA Astrophysics Data System (ADS)

Jolliet, S.; McMillan, B. F.; Vernay, T.; Villard, L.; Hatzky, R.; Bottino, A.; Angelino, P.

2009-07-01

In this paper, the influence of the parallel nonlinearity on zonal flows and heat transport in global particle-in-cell ion-temperature-gradient simulations is studied. Although this term is in theory orders of magnitude smaller than the others, several authors [L. Villard, P. Angelino, A. Bottino et al., Plasma Phys. Contr. Fusion 46, B51 (2004); L. Villard, S. J. Allfrey, A. Bottino et al., Nucl. Fusion 44, 172 (2004); J. C. Kniep, J. N. G. Leboeuf, and V. C. Decyck, Comput. Phys. Commun. 164, 98 (2004); J. Candy, R. E. Waltz, S. E. Parker et al., Phys. Plasmas 13, 074501 (2006)] found different results on its role. The study is performed using the global gyrokinetic particle-in-cell codes TORB (theta-pinch) [R. Hatzky, T. M. Tran, A. Könies et al., Phys. Plasmas 9, 898 (2002)] and ORB5 (tokamak geometry) [S. Jolliet, A. Bottino, P. Angelino et al., Comput. Phys. Commun. 177, 409 (2007)]. In particular, it is demonstrated that the parallel nonlinearity, while important for energy conservation, affects the zonal electric field only if the simulation is noise dominated. When a proper convergence is reached, the influence of parallel nonlinearity on the zonal electric field, if any, is shown to be small for both the cases of decaying and driven turbulence.

The impact of collisionality, FLR, and parallel closure effects on instabilities in the tokamak pedestal: Numerical studies with the NIMROD code

DOE PAGES

King, J. R.; Pankin, A. Y.; Kruger, S. E.; ...

2016-06-24

The extended-MHD NIMROD code [C. R. Sovinec and J. R. King, J. Comput. Phys. 229, 5803 (2010)] is verified against the ideal-MHD ELITE code [H. R. Wilson et al., Phys. Plasmas 9, 1277 (2002)] on a diverted tokamak discharge. When the NIMROD model complexity is increased incrementally, resistive and first-order finite-Larmour radius effects are destabilizing and stabilizing, respectively. Lastly, the full result is compared to local analytic calculations which are found to overpredict both the resistive destabilization and drift stabilization in comparison to the NIMROD computations.

The impact of collisionality, FLR, and parallel closure effects on instabilities in the tokamak pedestal: Numerical studies with the NIMROD code

DOE Office of Scientific and Technical Information (OSTI.GOV)

King, J. R.; Pankin, A. Y.; Kruger, S. E.

The extended-MHD NIMROD code [C. R. Sovinec and J. R. King, J. Comput. Phys. 229, 5803 (2010)] is verified against the ideal-MHD ELITE code [H. R. Wilson et al., Phys. Plasmas 9, 1277 (2002)] on a diverted tokamak discharge. When the NIMROD model complexity is increased incrementally, resistive and first-order finite-Larmour radius effects are destabilizing and stabilizing, respectively. The full result is compared to local analytic calculations which are found to overpredict both the resistive destabilization and drift stabilization in comparison to the NIMROD computations.

The impact of collisionality, FLR, and parallel closure effects on instabilities in the tokamak pedestal: Numerical studies with the NIMROD code

DOE Office of Scientific and Technical Information (OSTI.GOV)

King, J. R.; Pankin, A. Y.; Kruger, S. E.

The extended-MHD NIMROD code [C. R. Sovinec and J. R. King, J. Comput. Phys. 229, 5803 (2010)] is verified against the ideal-MHD ELITE code [H. R. Wilson et al., Phys. Plasmas 9, 1277 (2002)] on a diverted tokamak discharge. When the NIMROD model complexity is increased incrementally, resistive and first-order finite-Larmour radius effects are destabilizing and stabilizing, respectively. Lastly, the full result is compared to local analytic calculations which are found to overpredict both the resistive destabilization and drift stabilization in comparison to the NIMROD computations.

Reynolds number effects on the single-mode Richtmyer-Meshkov instability.

PubMed

Walchli, B; Thornber, B

2017-01-01

The Reynolds number effects on the nonlinear growth rates of the Richtmyer-Meshkov instability are investigated using two-dimensional numerical simulations. A decrease in Reynolds number gives an increased time to reach nonlinear saturation, with Reynolds number effects only significant in the range Re<256. Within this range there is a sharp change in instability properties. The bubble and spike amplitudes move towards equal size at lower Reynolds numbers and the bubble velocities decay faster than predicted by Sohn's model [S.-I. Sohn, Phys. Rev. E 80, 055302 (2009)PLEEE81539-375510.1103/PhysRevE.80.055302]. Predicted amplitudes show reasonable agreement with the existing theory of Carles and Popinet [P. Carles and S. Popinet, Phys. Fluids Lett. 13, 1833 (2001)10.1063/1.1377863; Eur. J. Mech. B 21, 511 (2002)EJBFEV0997-754610.1016/S0997-7546(02)01199-8] and Mikaelian [K. O. Mikaelian, Phys. Rev. E 47, 375 (1993)1063-651X10.1103/PhysRevE.47.375; K. O. Mikaelian, Phys. Rev. E 87, 031003 (2013)PLEEE81539-375510.1103/PhysRevE.87.031003], with the former being the closest match to the current computations.

Full-wave simulations of ICRF heating regimes in toroidal plasma with non-Maxwellian distribution functions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bertelli, N.; Valeo, E. J.; Green, D. L.

At the power levels required for significant heating and current drive in magnetically-confined toroidal plasma, modification of the particle distribution function from a Maxwellian shape is likely (Stix 1975 Nucl. Fusion 15 737), with consequent changes in wave propagation and in the location and amount of absorption. In order to study these effects computationally, both the finite-Larmor-radius and the high-harmonic fast wave (HHFW), versions of the full-wave, hot-plasma toroidal simulation code TORIC (Brambilla 1999 Plasma Phys. Control. Fusion 41 1 and Brambilla 2002 Plasma Phys. Control. Fusion 44 2423), have been extended to allow the prescription of arbitrary velocity distributionsmore » of the form f(v(parallel to), v(perpendicular to) , psi, theta). For hydrogen (H) minority heating of a deuterium (D) plasma with anisotropic Maxwellian H distributions, the fractional H absorption varies significantly with changes in parallel temperature but is essentially independent of perpendicular temperature. On the other hand, for HHFW regime with anisotropic Maxwellian fast ion distribution, the fractional beam ion absorption varies mainly with changes in the perpendicular temperature. The evaluation of the wave-field and power absorption, through the full wave solver, with the ion distribution function provided by either a Monte-Carlo particle and Fokker-Planck codes is also examined for Alcator C-Mod and NSTX plasmas. Non-Maxwellian effects generally tend to increase the absorption with respect to the equivalent Maxwellian distribution.« less

Full-wave simulations of ICRF heating regimes in toroidal plasmas with non-Maxwellian distribution functions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bertelli, N.; Valeo, E.J.; Green, D.L.

At the power levels required for significant heating and current drive in magnetically-confined toroidal plasma, modification of the particle distribution function from a Maxwellian shape is likely [T. H. Stix, Nucl. Fusion, 15 737 (1975)], with consequent changes in wave propagation and in the location and amount of absorption. In order to study these effects computationally, both the finite-Larmor-radius and the high-harmonic fast wave (HHFW), versions of the full-wave, hot-plasma toroidal simulation code TORIC [M. Brambilla, Plasma Phys. Control. Fusion 41, 1 (1999) and M. Brambilla, Plasma Phys. Control. Fusion 44, 2423 (2002)], have been extended to allow the prescriptionmore » of arbitrary velocity distributions of the form f(v||, v_perp, psi , theta). For hydrogen (H) minority heating of a deuterium (D) plasma with anisotropic Maxwellian H distributions, the fractional H absorption varies significantly with changes in parallel temperature but is essentially independent of perpendicular temperature. On the other hand, for HHFW regime with anisotropic Maxwellian fast ion distribution, the fractional beam ion absorption varies mainly with changes in the perpendicular temperature. The evaluation of the wave-field and power absorption, through the full wave solver, with the ion distribution function provided by either aMonte-Carlo particle and Fokker-Planck codes is also examined for Alcator C-Mod and NSTX plasmas. Non-Maxwellian effects generally tends to increase the absorption with respect to the equivalent Maxwellian distribution.« less

Full-wave simulations of ICRF heating regimes in toroidal plasma with non-Maxwellian distribution functions

NASA Astrophysics Data System (ADS)

Bertelli, N.; Valeo, E. J.; Green, D. L.; Gorelenkova, M.; Phillips, C. K.; Podestà, M.; Lee, J. P.; Wright, J. C.; Jaeger, E. F.

2017-05-01

At the power levels required for significant heating and current drive in magnetically-confined toroidal plasma, modification of the particle distribution function from a Maxwellian shape is likely (Stix 1975 Nucl. Fusion 15 737), with consequent changes in wave propagation and in the location and amount of absorption. In order to study these effects computationally, both the finite-Larmor-radius and the high-harmonic fast wave (HHFW), versions of the full-wave, hot-plasma toroidal simulation code TORIC (Brambilla 1999 Plasma Phys. Control. Fusion 41 1 and Brambilla 2002 Plasma Phys. Control. Fusion 44 2423), have been extended to allow the prescription of arbitrary velocity distributions of the form f≤ft({{v}\\parallel},{{v}\\bot},\\psi,θ \\right) . For hydrogen (H) minority heating of a deuterium (D) plasma with anisotropic Maxwellian H distributions, the fractional H absorption varies significantly with changes in parallel temperature but is essentially independent of perpendicular temperature. On the other hand, for HHFW regime with anisotropic Maxwellian fast ion distribution, the fractional beam ion absorption varies mainly with changes in the perpendicular temperature. The evaluation of the wave-field and power absorption, through the full wave solver, with the ion distribution function provided by either a Monte-Carlo particle and Fokker-Planck codes is also examined for Alcator C-Mod and NSTX plasmas. Non-Maxwellian effects generally tend to increase the absorption with respect to the equivalent Maxwellian distribution.

CORRIGENDUM: Universal variational expansion for high-precision bound-state calculations in three-body systems. Applications to weakly bound, adiabatic and two-shell cluster systems

NASA Astrophysics Data System (ADS)

Bailey, David H.; Frolov, Alexei M.

2003-12-01

Since the above paper was published we have received a suggestion from T K Rebane that our variational energy, -402.261 928 652 266 220 998 au, for the 3S(L = 0) state from table 4 (right-hand column) is wrong in the fourth and fifth decimal digits. Our original variational energies were E(2000) = -402.192 865 226 622 099 583 au and E(3000) = -402.192 865 226 622 099 838 au. Unfortunately, table 4 contains a simple typographic error. The first two digits after the decimal point (26) in the published energies must be removed. Then the results exactly coincide with the original energies. These digits (26) were left in table 4 from the original version, which also included the 2S(L = 0) states of the helium-muonic atoms. A similar typographic error was found in table 4 of another paper by A M Frolov (2001 J. Phys. B: At. Mol. Opt. Phys. 34 3813). The computed ground state energy for the ppµ muonic molecular ion was -0.494 386 820 248 934 546 94 mau. In table 4 of that paper the first figure '8' (fifth digit after the decimal point) was lost from the energy value presented in this table. We wish to thank T K Rebane of the Fock Physical Institute in St Petersburg for pointing out the misprint related to the helium(4)-muonic atom.

Full-wave simulations of ICRF heating regimes in toroidal plasma with non-Maxwellian distribution functions

DOE PAGES

Bertelli, N.; Valeo, E. J.; Green, D. L.; ...

2017-04-03

At the power levels required for significant heating and current drive in magnetically-confined toroidal plasma, modification of the particle distribution function from a Maxwellian shape is likely (Stix 1975 Nucl. Fusion 15 737), with consequent changes in wave propagation and in the location and amount of absorption. In order to study these effects computationally, both the finite-Larmor-radius and the high-harmonic fast wave (HHFW), versions of the full-wave, hot-plasma toroidal simulation code TORIC (Brambilla 1999 Plasma Phys. Control. Fusion 41 1 and Brambilla 2002 Plasma Phys. Control. Fusion 44 2423), have been extended to allow the prescription of arbitrary velocity distributionsmore » of the form f(v(parallel to), v(perpendicular to) , psi, theta). For hydrogen (H) minority heating of a deuterium (D) plasma with anisotropic Maxwellian H distributions, the fractional H absorption varies significantly with changes in parallel temperature but is essentially independent of perpendicular temperature. On the other hand, for HHFW regime with anisotropic Maxwellian fast ion distribution, the fractional beam ion absorption varies mainly with changes in the perpendicular temperature. The evaluation of the wave-field and power absorption, through the full wave solver, with the ion distribution function provided by either a Monte-Carlo particle and Fokker-Planck codes is also examined for Alcator C-Mod and NSTX plasmas. Non-Maxwellian effects generally tend to increase the absorption with respect to the equivalent Maxwellian distribution.« less

Diabat Interpolation for Polymorph Free-Energy Differences.

PubMed

Kamat, Kartik; Peters, Baron

2017-02-02

Existing methods to compute free-energy differences between polymorphs use harmonic approximations, advanced non-Boltzmann bias sampling techniques, and/or multistage free-energy perturbations. This work demonstrates how Bennett's diabat interpolation method ( J. Comput. Phys. 1976, 22, 245 ) can be combined with energy gaps from lattice-switch Monte Carlo techniques ( Phys. Rev. E 2000, 61, 906 ) to swiftly estimate polymorph free-energy differences. The new method requires only two unbiased molecular dynamics simulations, one for each polymorph. To illustrate the new method, we compute the free-energy difference between face-centered cubic and body-centered cubic polymorphs for a Gaussian core solid. We discuss the justification for parabolic models of the free-energy diabats and similarities to methods that have been used in studies of electron transfer.

Erratum: Binary neutron stars with arbitrary spins in numerical relativity [Phys. Rev. D 92, 124012 (2015)

NASA Astrophysics Data System (ADS)

Tacik, Nick; Foucart, Francois; Pfeiffer, Harald P.; Haas, Roland; Ossokine, Serguei; Kaplan, Jeff; Muhlberger, Curran; Duez, Matt D.; Kidder, Lawrence E.; Scheel, Mark A.; Szilágyi, Béla

2016-08-01

The code used in [Phys. Rev. D 92, 124012 (2015)] erroneously computed the enthalpy at the center of the neutron stars. Upon correcting this error, density oscillations in evolutions of rotating neutron stars are significantly reduced (from ˜20 % to ˜0.5 % ). Furthermore, it is possible to construct neutron stars with faster rotation rates.

An Algebraic Construction of Duality Functions for the Stochastic {U_q( A_n^{(1)})} Vertex Model and Its Degenerations

NASA Astrophysics Data System (ADS)

Kuan, Jeffrey

2018-03-01

A recent paper (Kuniba in Nucl Phys B 913:248-277, 2016) introduced the stochastic U}_q(A_n^{(1)})} vertex model. The stochastic S-matrix is related to the R-matrix of the quantum group {U_q(A_n^{(1)})} by a gauge transformation. We will show that a certain function {D^+_{m intertwines with the transfer matrix and its space reversal. When interpreting the transfer matrix as the transition matrix of a discrete-time totally asymmetric particle system on the one-dimensional lattice Z , the function {D^+m} becomes a Markov duality function {Dm} which only depends on q and the vertical spin parameters μ_x. By considering degenerations in the spectral parameter, the duality results also hold on a finite lattice with closed boundary conditions, and for a continuous-time degeneration. This duality function had previously appeared in a multi-species ASEP(q, j) process (Kuan in A multi-species ASEP(q, j) and q-TAZRP with stochastic duality, 2017). The proof here uses that the R-matrix intertwines with the co-product, but does not explicitly use the Yang-Baxter equation. It will also be shown that the stochastic U}_q(A_n^{(1)})} is a multi-species version of a stochastic vertex model studied in Borodin and Petrov (Higher spin six vertex model and symmetric rational functions, 2016) and Corwin and Petrov (Commun Math Phys 343:651-700, 2016). This will be done by generalizing the fusion process of Corwin and Petrov (2016) and showing that it matches the fusion of Kulish and yu (Lett Math Phys 5:393-403, 1981) up to the gauge transformation. We also show, by direct computation, that the multi-species q-Hahn Boson process (which arises at a special value of the spectral parameter) also satisfies duality with respect to D_∞, generalizing the single-species result of Corwin (Int Math Res Not 2015:5577-5603, 2015).

Interference and partial which-way information: A quantitative test of duality in two-atom resonance

NASA Astrophysics Data System (ADS)

Abranyos, Y.; Jakob, M.; Bergou, J.

2000-01-01

We propose for the experimental verification of an inequality concerning wave-particle duality by Englert [Phys. Rev. Lett. 77, 2154 (1996)] relating (or setting) an upper limit on distinguishability and visibility in a two-way interferometer. The inequality, quantifies the concept of wave-particle duality. The considered two-way interferometer is a Young's double-slit experiment involving two four-level atoms and is a slightly modified version of that of the recent experiment by Eichmann et al. [Phys. Rev. Lett. 70, 2359 (1993)]. The fringe visibility depends on the detected polarization direction of the scattered light and a read out of the internal state of one of the two atoms provides a partial which-way information.

Electron impact ionization from p-orbital targets

NASA Astrophysics Data System (ADS)

Saha, Bidhan; Basak, Arun K.; Alfaz Uddin, M.

2006-05-01

Electron impact ionization cross sections are evaluated using a modified version [1] of the BELL formula [2] for a wide range of isoelectronic targets, ranging from Li to Ne targets with both the open and closed shell configurations. In this report the MBELL parameters are generalized for treating the orbital quantum numbers nl dependency; its accuracy has been tested by evaluating cross sections for a wider range of species and energies. Details will be presented at the meeting. [1] A. K. F. Haque, M. A. Uddin, A. K. Basak, K. R. Karim and B. C. Saha, Phys. Rev. A73, 012708 (2005). [2] K. L. Bell, H. B. Gilbody, J. G. Hughes, A. E. Kingston, and F. J. Smith, J. Phys. Chem. Ref. Data 12, 891 (1983).

Asymptotics of the monomer-dimer model on two-dimensional semi-infinite lattices

NASA Astrophysics Data System (ADS)

Kong, Yong

2007-05-01

By using the asymptotic theory of Pemantle and Wilson [R. Pemantle and M. C. Wilson, J. Comb. Theory, Ser. AJCBTA70097-316510.1006/jcta.2001.3201 97, 129 (2002)], asymptotic expansions of the free energy of the monomer-dimer model on two-dimensional semi-infinite ∞×n lattices in terms of dimer density are obtained for small values of n , at both high- and low-dimer-density limits. In the high-dimer-density limit, the theoretical results confirm the dependence of the free energy on the parity of n , a result obtained previously by computational methods by Y. Kong [Y. Kong, Phys. Rev. EPLEEE81063-651X10.1103/PhysRevE.74.061102 74, 061102 (2006); Phys. Rev. EPLEEE81063-651X10.1103/PhysRevE.73.016106 73, 016106 (2006);Phys. Rev. EPLEEE81063-651X10.1103/PhysRevE.74.011102 74, 011102 (2006)]. In the low-dimer-density limit, the free energy on a cylinder ∞×n lattice strip has exactly the same first n terms in the series expansion as that of an infinite ∞×∞ lattice.

Constraining some Horndeski gravity theories

NASA Astrophysics Data System (ADS)

Bhattacharya, Sourav; Chakraborty, Sumanta

2017-02-01

We discuss two spherically symmetric solutions admitted by the Horndeski (or scalar-tensor) theory in the context of Solar System and astrophysical scenarios. One of these solutions is derived for Einstein-Gauss-Bonnet gravity, while the other originates from the coupling of the Gauss-Bonnet invariant with a scalar field. Specifically, we discuss the perihelion precession and the bending angle of light for these two different spherically symmetric spacetimes derived in Maeda and Dadhich [Phys. Rev. D 75, 044007 (2007), 10.1103/PhysRevD.75.044007] and Sotiriou and Zhou [Phys. Rev. D 90, 124063 (2014), 10.1103/PhysRevD.90.124063], respectively. The latter, in particular, applies only to black-hole spacetimes. We further delineate on the numerical bounds of relevant parameters of these theories from such computations.

Addendum to "Charm and bottom quark masses: An update"

NASA Astrophysics Data System (ADS)

Chetyrkin, Konstantin G.; Kühn, Johann H.; Maier, Andreas; Maierhöfer, Philipp; Marquard, Peter; Steinhauser, Matthias; Sturm, Christian

2017-12-01

We update the experimental moments for the charm quark as computed in [J. H. Kühn, M. Steinhauser, and C. Sturm, Nucl. Phys. B778, 192 (2007), 10.1016/j.nuclphysb.2007.04.036] and used in [K. G. Chetyrkin, J. H. Kühn, A. Maier, P. Maierhöfer, P. Marquard, M. Steinhauser, and C. Sturm, Phys. Rev. D 80, 074010 (2009),, 10.1103/PhysRevD.80.074010 K. Chetyrkin, J. H. Kühn, A. Maier, P. Maierhöfer, P. Marquard, M. Steinhauser, and C. Sturm, Theor. Math. Phys. 170, 217 (2012), 10.1007/s11232-012-0024-7] for the determination of the charm-quark mass. The new value for the MS ¯ charm-quark mass reads mc(3 GeV )=0.993 ±0.008 GeV .

Comment on "Radicalicity: A scale to compare reactivities of radicals" (Chem. Phys. Lett. 618 (2015) 99-101)*

DOE PAGES

Poutsma, Marvin L.

2016-04-21

The recently proposed term radicalicity was described as a measure of the reactivity of a free radical Q*, i.e., a kinetic quantity. Here it is shown that in fact it is simply a frame-shifted version of the well-known bond dissociation energy, a thermodynamic quantity. Hence its use is discouraged.

Elliptic genus of singular algebraic varieties and quotients

NASA Astrophysics Data System (ADS)

Libgober, Anatoly

2018-02-01

This paper discusses the basic properties of various versions of the two-variable elliptic genus with special attention to the equivariant elliptic genus. The main applications are to the elliptic genera attached to non-compact GITs, including the theories regarding the elliptic genera of phases on N  =  2 introduced in Witten (1993 Nucl. Phys. B 403 159-222).

Three-dimensional cascaded lattice Boltzmann method: Improved implementation and consistent forcing scheme

NASA Astrophysics Data System (ADS)

Fei, Linlin; Luo, Kai H.; Li, Qing

2018-05-01

The cascaded or central-moment-based lattice Boltzmann method (CLBM) proposed in [Phys. Rev. E 73, 066705 (2006), 10.1103/PhysRevE.73.066705] possesses very good numerical stability. However, two constraints exist in three-dimensional (3D) CLBM simulations. First, the conventional implementation for 3D CLBM involves cumbersome operations and requires much higher computational cost compared to the single-relaxation-time (SRT) LBM. Second, it is a challenge to accurately incorporate a general force field into the 3D CLBM. In this paper, we present an improved method to implement CLBM in 3D. The main strategy is to adopt a simplified central moment set and carry out the central-moment-based collision operator based on a general multi-relaxation-time (GMRT) framework. Next, the recently proposed consistent forcing scheme for CLBM [Fei and Luo, Phys. Rev. E 96, 053307 (2017), 10.1103/PhysRevE.96.053307] is extended to incorporate a general force field into 3D CLBM. Compared with the recently developed nonorthogonal CLBM [Rosis, Phys. Rev. E 95, 013310 (2017), 10.1103/PhysRevE.95.013310], our implementation is proved to reduce the computational cost significantly. The inconsistency of adopting the discrete equilibrium distribution functions in the nonorthogonal CLBM is analyzed and validated. The 3D CLBM developed here in conjunction with the consistent forcing scheme is verified through numerical simulations of several canonical force-driven flows, highlighting very good properties in terms of accuracy, convergence, and consistency with the nonslip rule. Finally, the techniques developed here for 3D CLBM can be applied to make the implementation and execution of 3D MRT-LBM more efficient.

On the optimality of individual entangling-probe attacks against BB84 quantum key distribution

NASA Astrophysics Data System (ADS)

Herbauts, I. M.; Bettelli, S.; Hã¼bel, H.; Peev, M.

2008-02-01

Some MIT researchers [Phys. Rev. A 75, 042327 (2007)] have recently claimed that their implementation of the Slutsky-Brandt attack [Phys. Rev. A 57, 2383 (1998); Phys. Rev. A 71, 042312 (2005)] to the BB84 quantum-key-distribution (QKD) protocol puts the security of this protocol “to the test” by simulating “the most powerful individual-photon attack” [Phys. Rev. A 73, 012315 (2006)]. A related unfortunate news feature by a scientific journal [G. Brumfiel, Quantum cryptography is hacked, News @ Nature (april 2007); Nature 447, 372 (2007)] has spurred some concern in the QKD community and among the general public by misinterpreting the implications of this work. The present article proves the existence of a stronger individual attack on QKD protocols with encrypted error correction, for which tight bounds are shown, and clarifies why the claims of the news feature incorrectly suggest a contradiction with the established “old-style” theory of BB84 individual attacks. The full implementation of a quantum cryptographic protocol includes a reconciliation and a privacy-amplification stage, whose choice alters in general both the maximum extractable secret and the optimal eavesdropping attack. The authors of [Phys. Rev. A 75, 042327 (2007)] are concerned only with the error-free part of the so-called sifted string, and do not consider faulty bits, which, in the version of their protocol, are discarded. When using the provably superior reconciliation approach of encrypted error correction (instead of error discard), the Slutsky-Brandt attack is no more optimal and does not “threaten” the security bound derived by Lütkenhaus [Phys. Rev. A 59, 3301 (1999)]. It is shown that the method of Slutsky and collaborators [Phys. Rev. A 57, 2383 (1998)] can be adapted to reconciliation with error correction, and that the optimal entangling probe can be explicitly found. Moreover, this attack fills Lütkenhaus bound, proving that it is tight (a fact which was not previously known).

Coarsening dynamics in condensing zero-range processes and size-biased birth death chains

NASA Astrophysics Data System (ADS)

Jatuviriyapornchai, Watthanan; Grosskinsky, Stefan

2016-05-01

Zero-range processes with decreasing jump rates are well known to exhibit a condensation transition under certain conditions on the jump rates, and the dynamics of this transition continues to be a subject of current research interest. Starting from homogeneous initial conditions, the time evolution of the condensed phase exhibits an interesting coarsening phenomenon of mass transport between cluster sites characterized by a power law. We revisit the approach in Godrèche (2003 J. Phys. A: Math. Gen. 36 6313) to derive effective single site dynamics which form a nonlinear birth death chain describing the coarsening behavior. We extend these results to a larger class of parameter values, and introduce a size-biased version of the single site process, which provides an effective tool to analyze the dynamics of the condensed phase without finite size effects and is the main novelty of this paper. Our results are based on a few heuristic assumptions and exact computations, and are corroborated by detailed simulation data.

Density profile and breathing mode of strongly correlated spherical Yukawa plasmas

NASA Astrophysics Data System (ADS)

Henning, Christian; Fujioka, Kenji; Ludwig, Patrick; Bonitz, Michael

2007-11-01

The structure of ``Yukawa balls,'' i.e. spherical 3D dust crystals, which recently have been produced [1], is well explained by computer simulations of charged Yukawa interacting particles within an external parabolic confinement [2]. Dynamical properties (e.g. breathing mode) of these systems were investigated by experiment, simulations as well as theoretically by using the ansatz of a uniform ground state density [3]. Here we show analytically that screening has a dramatic effect on the density profile which decreases away from the center [4,5] and which is in excellent agreement with MD simulations of Yukawa balls. This result is used to improve former calculations of the breathing mode [6].References[1] O. Arp et al. Phys. Rev. Lett. 93, 165004 (2004)[2] M. Bonitz et al., Phys. Rev. Lett. 96, 075001 (2006)[3] T. E. Sheridan, Phys. Plasmas 13, 022106 (2006)[4] C. Henning et al., Phys. Rev. E 74, 056403 (2006)[5] C. Henning at al., Phys. Rev. E (2007)[6] C. Henning at al., submitted for publication

Brownian thermal noise in functional optical surfaces

NASA Astrophysics Data System (ADS)

Kroker, S.; Dickmann, J.; Rojas Hurtado, C. B.; Heinert, D.; Nawrodt, R.; Levin, Y.; Vyatchanin, S. P.

2017-07-01

We present a formalism to compute Brownian thermal noise in functional optical surfaces such as grating reflectors, photonic crystal slabs, or complex metamaterials. Such computations are based on a specific readout variable, typically a surface integral of a dielectric interface displacement weighed by a form factor. This paper shows how to relate this form factor to Maxwell's stress tensor computed on all interfaces of the moving surface. As an example, we examine Brownian thermal noise in monolithic T-shaped grating reflectors. The previous computations by Heinert et al. [Phys. Rev. D 88, 042001 (2013), 10.1103/PhysRevD.88.042001] utilizing a simplified readout form factor produced estimates of thermal noise that are tens of percent higher than those of the exact analysis in the present paper. The relation between the form factor and Maxwell's stress tensor implies a close correlation between the optical properties of functional optical surfaces and thermal noise.

Recent advances in nonlinear implicit, electrostatic particle-in-cell (PIC) algorithms

NASA Astrophysics Data System (ADS)

Chen, Guangye; Chacón, Luis; Barnes, Daniel

2012-10-01

An implicit 1D electrostatic PIC algorithmfootnotetextChen, Chac'on, Barnes, J. Comput. Phys. 230 (2011) has been developed that satisfies exact energy and charge conservation. The algorithm employs a kinetic-enslaved Jacobian-free Newton-Krylov methodfootnotetextIbid. that ensures nonlinear convergence while taking timesteps comparable to the dynamical timescale of interest. Here we present two main improvements of the algorithm. The first is the formulation of a preconditioner based on linearized fluid equations, which are closed using available particle information. The computational benefit is that solving the fluid system is much cheaper than the kinetic one. The effectiveness of the preconditioner in accelerating nonlinear iterations on challenging problems will be demonstrated. A second improvement is the generalization of Ref. 1 to curvilinear meshes,footnotetextChac'on, Chen, Barnes, J. Comput. Phys. submitted (2012) with a hybrid particle update of positions and velocities in logical and physical space respectively.footnotetextSwift, J. Comp. Phys., 126 (1996) The curvilinear algorithm remains exactly charge and energy-conserving, and can be extended to multiple dimensions. We demonstrate the accuracy and efficiency of the algorithm with a 1D ion-acoustic shock wave simulation.

Adaptive clustering procedure for continuous gravitational wave searches

NASA Astrophysics Data System (ADS)

Singh, Avneet; Papa, Maria Alessandra; Eggenstein, Heinz-Bernd; Walsh, Sinéad

2017-10-01

In hierarchical searches for continuous gravitational waves, clustering of candidates is an important post-processing step because it reduces the number of noise candidates that are followed up at successive stages [J. Aasi et al., Phys. Rev. Lett. 88, 102002 (2013), 10.1103/PhysRevD.88.102002; B. Behnke, M. A. Papa, and R. Prix, Phys. Rev. D 91, 064007 (2015), 10.1103/PhysRevD.91.064007; M. A. Papa et al., Phys. Rev. D 94, 122006 (2016), 10.1103/PhysRevD.94.122006]. Previous clustering procedures bundled together nearby candidates ascribing them to the same root cause (be it a signal or a disturbance), based on a predefined cluster volume. In this paper, we present a procedure that adapts the cluster volume to the data itself and checks for consistency of such volume with what is expected from a signal. This significantly improves the noise rejection capabilities at fixed detection threshold, and at fixed computing resources for the follow-up stages, this results in an overall more sensitive search. This new procedure was employed in the first Einstein@Home search on data from the first science run of the advanced LIGO detectors (O1) [LIGO Scientific Collaboration and Virgo Collaboration, arXiv:1707.02669 [Phys. Rev. D (to be published)

Magnetic contributions in Bekenstein type models

NASA Astrophysics Data System (ADS)

Kraiselburd, Lucila; Castillo, Florencia L.; Mosquera, Mercedes E.; Vucetich, Héctor

2018-02-01

In this work, we analyze the spatial and time variation of the fine structure constant (α ) upon the theoretical framework developed by Bekenstein (Phys. Rev. D 66, 123514 (2002), 10.1103/PhysRevD.66.123514). We have computed the field ψ related to α at first order of the weak-field approximation and have also improved the estimation of the nuclear magnetic energy and, therefore, their contributions to the source term in the equation of motion of ψ . We obtained that the results are similar to the ones published in L. Kraiselburd and H. Vucetich, Int. J. Mod. Phys. E 20, 101 (2011) which were computed using the zero order of the approximation, showing that one can neglect the first order contribution to the variation of the fine structure constant. Through the comparison between our theoretical results and the observational data of the Eötvös-type experiments or the time variation of α over the cosmological time scale, we set constraints on the free parameter of the Bekenstein model, namely the Bekenstein length.

Self-trapping of a light particle in a dense fluid: Application of scaled density-functional theory to the decay of orthopositronium

DOE Office of Scientific and Technical Information (OSTI.GOV)

Reese, T.; Miller, B.N.

1990-11-15

The localization of a light particle (e.g., electron, positron, or positronium atom) in a fluid is known as self-trapping. In an earlier paper (B. N. Miller and T. L. Reese, Phys. Rev. A 39, 4735 (1989)) we showed that (1) the density-functional theories (DFT's) of self-trapping could be derived from a mesoscopic model that employs a quantum-mechanical description of the light particle and a classical description of the fluid, and (2) the application of scaling to the simplest variant of DFT results in a universal model for all fluids that obey the principle of corresponding states. In this paper wemore » apply the fully scaled theory to the pickoff annihilation of orthopositronium. Predictions of three different versions of the theory are compared with the experimental measurements of McNutt and Sharma on ethane (J. Chem. Phys. 68, 130 (1978)) and Tuomisaari, Rytsola, and Hautojarvi on argon (Phys. Lett. 112A, 279 (1988)). Best agreement is obtained from a model that incorporates transitions between localized and extended states.« less

Hydrodynamic description of spin Calogero-Sutherland model

NASA Astrophysics Data System (ADS)

Abanov, Alexander; Kulkarni, Manas; Franchini, Fabio

2009-03-01

We study a non-linear collective field theory for an integrable spin-Calogero-Sutherland model. The hydrodynamic description of this SU(2) model in terms of charge density, charge velocity and spin currents is used to study non-perturbative solutions (solitons) and examine their correspondence with known quantum numbers of elementary excitations [1]. A conventional linear bosonization or harmonic approximation is not sufficient to describe, for example, the physics of spin-charge (non)separation. Therefore, we need this new collective bosonic field description that captures the effects of the band curvature. In the strong coupling limit [2] this model reduces to integrable SU(2) Haldane-Shastry model. We study a non-linear coupling of left and right spin currents which form a Kac-Moody algebra. Our quantum hydrodynamic description for the spin case is an extension for the one found in the spinless version in [3].[3pt] [1] Y. Kato,T. Yamamoto, and M. Arikawa, J. Phys. Soc. Jpn. 66, 1954-1961 (1997).[0pt] [2] A. Polychronakos, Phys Rev Lett. 70,2329-2331(1993).[0pt] [3] A.G.Abanov and P.B. Wiegmann, Phys Rev Lett 95, 076402(2005)

Role of Relativistic Effects in the Ionization of Heavy Ions by Electron Impact

NASA Astrophysics Data System (ADS)

Saha, Bidhan C.; Basak, Arun K.

2005-05-01

Electron impact single ionization cross sections of few heavy ions are evaluated using the recently proposed modifications [1] of the widely used simplified version of the improved binary-encounter (siBED) dipole model [2]. This model consists of two adjustable parameters and it is found that they are related to the nature of the charge distribution in the bonding region of the target. For its effective uses for ionic target the siBED model is further modified [3] in terms of the ionic and relativistic effects. This study focuses on the relativistic energy domain and the findings suggest the fate of those parameters. Details of our findings will be presented at the conference. [1] W. M. Huo, Phys. Rev. A 64, 042719 (2001). [2] M. A. Uddin, M. A. K. F. Haque, A. K. Basak and B. C. Saha, Phys. Rev A70, 0322706(2004). [3] M. a. Uddin, M. A. K. F. Haque, M. S. Mahbub, K. R. Karim, A.K. Basak and B. C. Saha, Phys. Rev. A (in press) 2005.

CADNA_C: A version of CADNA for use with C or C++ programs

NASA Astrophysics Data System (ADS)

Lamotte, Jean-Luc; Chesneaux, Jean-Marie; Jézéquel, Fabienne

2010-11-01

The CADNA library enables one to estimate round-off error propagation using a probabilistic approach. The CADNA_C version enables this estimation in C or C++ programs, while the previous version had been developed for Fortran programs. The CADNA_C version has the same features as the previous one: with CADNA the numerical quality of any simulation program can be controlled. Furthermore by detecting all the instabilities which may occur at run time, a numerical debugging of the user code can be performed. CADNA provides new numerical types on which round-off errors can be estimated. Slight modifications are required to control a code with CADNA, mainly changes in variable declarations, input and output. New version program summaryProgram title: CADNA_C Catalogue identifier: AEGQ_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEGQ_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 60 075 No. of bytes in distributed program, including test data, etc.: 710 781 Distribution format: tar.gz Programming language: C++ Computer: PC running LINUX with an i686 or an ia64 processor, UNIX workstations including SUN, IBM Operating system: LINUX, UNIX Classification: 6.5 Catalogue identifier of previous version: AEAT_v1_0 Journal reference of previous version: Comput. Phys. Comm. 178 (2008) 933 Does the new version supersede the previous version?: No Nature of problem: A simulation program which uses floating-point arithmetic generates round-off errors, due to the rounding performed at each assignment and at each arithmetic operation. Round-off error propagation may invalidate the result of a program. The CADNA library enables one to estimate round-off error propagation in any simulation program and to detect all numerical instabilities that may occur at run time. Solution method: The CADNA library [1-3] implements Discrete Stochastic Arithmetic [4,5] which is based on a probabilistic model of round-off errors. The program is run several times with a random rounding mode generating different results each time. From this set of results, CADNA estimates the number of exact significant digits in the result that would have been computed with standard floating-point arithmetic. Reasons for new version: The previous version (AEAT_v1_0) enables the estimation of round-off error propagation in Fortran programs [2]. The new version has been developed to enable this estimation in C or C++ programs. Summary of revisions: The CADNA_C source code consists of one assembly language file (cadna_rounding.s) and twenty-three C++ language files (including three header files). cadna_rounding.s is a symbolic link to the assembly file corresponding to the processor and the C++ compiler used. This assembly file contains routines which are frequently called in the CADNA_C C++ files to change the rounding mode. The C++ language files contain the definition of the stochastic types on which the control of accuracy can be performed, CADNA_C specific functions (for instance to enable or disable the detection of numerical instabilities), the definition of arithmetic and relational operators which are overloaded for stochastic variables and the definition of mathematical functions which can be used with stochastic arguments. As a remark, on 64-bit processors, the mathematical library associated with the GNU C++ compiler may provide incorrect results or generate severe bugs with rounding towards -∞ and +∞, which the random rounding mode is based on. Therefore, if CADNA_C is used on a 64-bit processor with the GNU C++ compiler, mathematical functions are computed with rounding to the nearest, otherwise they are computed with the random rounding mode. It must be pointed out that the knowledge of the accuracy of the argument of a mathematical function is never lost. Additional comments: In the library archive, users are advised to read the INSTALL file first. The doc directory contains a user guide named ug.cadna.pdf and a reference guide named, ref_cadna.pdf. The user guide shows how to control the numerical accuracy of a program using CADNA, provides installation instructions and describes test runs.The reference guide briefly describes each function of the library. The source code (which consists of C++ and assembly files) is located in the src directory. The examples directory contains seven test runs which illustrate the use of the CADNA library and the benefits of Discrete Stochastic Arithmetic. Running time: The version of a code which uses CADNA runs at least three times slower than its floating-point version. This cost depends on the computer architecture and can be higher if the detection of numerical instabilities is enabled. In this case, the cost may be related to the number of instabilities detected.

Dynamic Kerr effect in a strong uniform AC electric field for interacting polar and polarizable molecules in the mean field approximation

NASA Astrophysics Data System (ADS)

Deshmukh, Snehal D.; Déjardin, Pierre-Michel; Kalmykov, Yuri P.

2017-09-01

Analytical formulas for the electric birefringence response of interacting polar and anisotropically polarizable molecules due to a uniform alternating electric field are derived using Berne's forced rotational diffusion model [B. J. Berne, J. Chem. Phys. 62, 1154 (1975)] in the nonlinear version described by Warchol and Vaughan [J. Chem. Phys. 71, 502 (1979)]. It is found for noninteracting molecules that the signal consists of a frequency-dependent DC component superimposed on an oscillatory part with a frequency twice that of the AC driving field. However, unlike noninteracting molecules, the AC part strongly deviates from its dilute counterpart. This suggests a possible way of motivating new experimental studies of intermolecular interactions involving electro-optical methods and complementary nonlinear dielectric relaxation experiments.

Coupled-Sturmian and perturbative treatments of electron transfer and ionization in high-energy p-He+ collisions

NASA Astrophysics Data System (ADS)

Winter, Thomas G.; Alston, Steven G.

1992-02-01

Cross sections have been determined for electron transfer and ionization in collisions between protons and He+ ions at proton energies from several hundred kilo-electron-volts to 2 MeV. A coupled-Sturmian approach is taken, extending the work of Winter [Phys. Rev. A 35, 3799 (1987)] and Stodden et al. [Phys. Rev. A 41, 1281 (1990)] to high energies where perturbative approaches are expected to be valid. An explicit connection is made with the first-order Born approximation for ionization and the impulse version of the distorted, strong-potential Born approximation for electron transfer. The capture cross section is shown to be affected by the presence of target basis functions of positive energy near v2/2, corresponding to the Thomas mechanism.

The Rovibronic Spectra of the Cyclopentadienyl Radical

NASA Astrophysics Data System (ADS)

Sharma, Ketan; Miller, Terry A.; Stanton, John F.; Nesbitt, David

2017-06-01

Cyclopentadienyl (Cp) radical has been subject to numerous studies for the greater part of half a century. Experimental work has involved photo-electron spectroscopy, laser induced fluorescence excitation and emission, infrared absorption spectroscopy, and recently rotationally resolved spectra in the CH stretch region taken at JILA. Even more theoretical works appear in the literature, but substantial advances in computation have occurred since their completion. Cp's highly symmetric (D_{5h}) structure and doubly degenerate electronic ground (˜{X}^2E_1^{''}), which is subject to linear Jahn-Teller distortion, have been a great motivation for work on it. We have commenced new computational work to obtain a broad understanding of the electronic, vibrational, and rotational, i.e. rovibronic, structure of the Cp radical as revealed by its spectra, with particular emphasis on the new infrared spectra. The goal is to guide experiments and their analyses and reconcile results from spectroscopy and quantum chemistry calculations. T. Ichino, et al. J. Chem. Phys. 129, 084310 (2008) L. Yu, S. C. Foster, J. M. Williamson, M. C. Heaven and T. A. Miller J. Phys. Chem. 92, 4263 (1988) B. E. Applegate, A. J. Bezant and T. A. Miller J. Chem. Phys 114, 4869 (2001) D. Leicht, M. Kaufmann, G. Schwaab, and M. Havenith J. Chem. Phys. 145, 7 (2016), 074304.

e-Phys: a suite of intracellular neurophysiology programs integrating COM (component object model) technologies.

PubMed

Nguyen, Quoc-Thang; Miledi, Ricardo

2003-09-30

Current computer programs for intracellular recordings often lack advanced data management, are usually incompatible with other applications and are also difficult to adapt to new experiments. We have addressed these shortcomings in e-Phys, a suite of electrophysiology applications for intracellular recordings. The programs in e-Phys use Component Object Model (COM) technologies available in the Microsoft Windows operating system to provide enhanced data storage, increased interoperability between e-Phys and other COM-aware applications, and easy customization of data acquisition and analysis thanks to a script-based integrated programming environment. Data files are extensible, hierarchically organized and integrated in the Windows shell by using the Structured Storage technology. Data transfers to and from other programs are facilitated by implementing the ActiveX Automation standard and distributed COM (DCOM). ActiveX Scripting allows experimenters to write their own event-driven acquisition and analysis programs in the VBScript language from within e-Phys. Scripts can reuse components available from other programs on other machines to create distributed meta-applications. This paper describes the main features of e-Phys and how this package was used to determine the effect of the atypical antipsychotic drug clozapine on synaptic transmission at the neuromuscular junction.

Corrigendum to Aerosol impacts on California winter clouds and precipitation during CalWater 2011: local pollution versus long-range transported dust published in Atmos. Chem. Phys., 14, 81–101, 2014

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fan, Jiwen; Leung, Lai-Yung R.; DeMott, Paul J.

2014-05-01

In the paper “Aerosol impacts on California winter clouds and precipitation during CalWater 2011: local pollution versus long-range transported dust” by J. Fan et al., wrong versions of Fig. 8 and Fig. 12 were published. Please find the correct figures below.

Publisher's Note: System of classical nonlinear oscillators as a coarse-grained quantum system [Phys. Rev. A 84, 022103 (2011)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Radonjic, Milan; Prvanovic, Slobodan; Buric, Nikola

2011-08-15

This paper was published online on 2 August 2011 with a typographical error in an author name in the author list. The first author's name should be 'Milan Radonji Acute-Accent c'. The name has been corrected as of 16 August 2011. The name is correct in the printed version of the journal.

Gaussian operations and privacy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Navascues, Miguel; Acin, Antonio

2005-07-15

We consider the possibilities offered by Gaussian states and operations for two honest parties, Alice and Bob, to obtain privacy against a third eavesdropping party, Eve. We first extend the security analysis of the protocol proposed in [Navascues et al. Phys. Rev. Lett. 94, 010502 (2005)]. Then, we prove that a generalized version of this protocol does not allow one to distill a secret key out of bound entangled Gaussian states.

Erratum: Hansen et al (2014).

PubMed

2015-04-01

In the article by Hansen AW, Dahl-Petersen I, Helge JW, et al, "Validation of an Internet-Based Long Version of the International Physical Activity Questionnaire in Danish Adults Using Combined Accelerometry and Heart Rate Monitoring," in J Phys Act Health, 11(3), p. 654, the DOI was listed incorrectly (10.1123/jpah.2012-0040a). This error has been fixed. The publisher apologizes for the error.

A parallel solver for huge dense linear systems

NASA Astrophysics Data System (ADS)

Badia, J. M.; Movilla, J. L.; Climente, J. I.; Castillo, M.; Marqués, M.; Mayo, R.; Quintana-Ortí, E. S.; Planelles, J.

2011-11-01

HDSS (Huge Dense Linear System Solver) is a Fortran Application Programming Interface (API) to facilitate the parallel solution of very large dense systems to scientists and engineers. The API makes use of parallelism to yield an efficient solution of the systems on a wide range of parallel platforms, from clusters of processors to massively parallel multiprocessors. It exploits out-of-core strategies to leverage the secondary memory in order to solve huge linear systems O(100.000). The API is based on the parallel linear algebra library PLAPACK, and on its Out-Of-Core (OOC) extension POOCLAPACK. Both PLAPACK and POOCLAPACK use the Message Passing Interface (MPI) as the communication layer and BLAS to perform the local matrix operations. The API provides a friendly interface to the users, hiding almost all the technical aspects related to the parallel execution of the code and the use of the secondary memory to solve the systems. In particular, the API can automatically select the best way to store and solve the systems, depending of the dimension of the system, the number of processes and the main memory of the platform. Experimental results on several parallel platforms report high performance, reaching more than 1 TFLOP with 64 cores to solve a system with more than 200 000 equations and more than 10 000 right-hand side vectors. New version program summaryProgram title: Huge Dense System Solver (HDSS) Catalogue identifier: AEHU_v1_1 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEHU_v1_1.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 87 062 No. of bytes in distributed program, including test data, etc.: 1 069 110 Distribution format: tar.gz Programming language: Fortran90, C Computer: Parallel architectures: multiprocessors, computer clusters Operating system: Linux/Unix Has the code been vectorized or parallelized?: Yes, includes MPI primitives. RAM: Tested for up to 190 GB Classification: 6.5 External routines: MPI ( http://www.mpi-forum.org/), BLAS ( http://www.netlib.org/blas/), PLAPACK ( http://www.cs.utexas.edu/~plapack/), POOCLAPACK ( ftp://ftp.cs.utexas.edu/pub/rvdg/PLAPACK/pooclapack.ps) (code for PLAPACK and POOCLAPACK is included in the distribution). Catalogue identifier of previous version: AEHU_v1_0 Journal reference of previous version: Comput. Phys. Comm. 182 (2011) 533 Does the new version supersede the previous version?: Yes Nature of problem: Huge scale dense systems of linear equations, Ax=B, beyond standard LAPACK capabilities. Solution method: The linear systems are solved by means of parallelized routines based on the LU factorization, using efficient secondary storage algorithms when the available main memory is insufficient. Reasons for new version: In many applications we need to guarantee a high accuracy in the solution of very large linear systems and we can do it by using double-precision arithmetic. Summary of revisions: Version 1.1 Can be used to solve linear systems using double-precision arithmetic. New version of the initialization routine. The user can choose the kind of arithmetic and the values of several parameters of the environment. Running time: About 5 hours to solve a system with more than 200 000 equations and more than 10 000 right-hand side vectors using double-precision arithmetic on an eight-node commodity cluster with a total of 64 Intel cores.

PSsolver: A Maple implementation to solve first order ordinary differential equations with Liouvillian solutions

NASA Astrophysics Data System (ADS)

Avellar, J.; Duarte, L. G. S.; da Mota, L. A. C. P.

2012-10-01

We present a set of software routines in Maple 14 for solving first order ordinary differential equations (FOODEs). The package implements the Prelle-Singer method in its original form together with its extension to include integrating factors in terms of elementary functions. The package also presents a theoretical extension to deal with all FOODEs presenting Liouvillian solutions. Applications to ODEs taken from standard references show that it solves ODEs which remain unsolved using Maple's standard ODE solution routines. New version program summary Program title: PSsolver Catalogue identifier: ADPR_v2_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/ADPR_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 2302 No. of bytes in distributed program, including test data, etc.: 31962 Distribution format: tar.gz Programming language: Maple 14 (also tested using Maple 15 and 16). Computer: Intel Pentium Processor P6000, 1.86 GHz. Operating system: Windows 7. RAM: 4 GB DDR3 Memory Classification: 4.3. Catalogue identifier of previous version: ADPR_v1_0 Journal reference of previous version: Comput. Phys. Comm. 144 (2002) 46 Does the new version supersede the previous version?: Yes Nature of problem: Symbolic solution of first order differential equations via the Prelle-Singer method. Solution method: The method of solution is based on the standard Prelle-Singer method, with extensions for the cases when the FOODE contains elementary functions. Additionally, an extension of our own which solves FOODEs with Liouvillian solutions is included. Reasons for new version: The program was not running anymore due to changes in the latest versions of Maple. Additionally, we corrected/changed some bugs/details that were hampering the smoother functioning of the routines. Summary of revisions: • As time went by, many commands in Maple were deprecated. So, in order to make the program able to run with the newer versions, we have checked and changed some of those. For instance, the command sum had changed, and some program lines were substituted so that the package works properly. • In the old version we must supply the degree of the Darboux polynomials we want to determine. In the present version the user can set the degree by typing Deg = number in the command call (e.g., PSsolve(ode, Deg =3); telling the command PSsolve that it must use Darboux polynomials of degree up to three). If the user does not specify the degree, the routines use, as default, the degree 1. Restrictions: If the integrating factor for the FOODE under consideration has factors of high degree in the dependent and independent variables and in the elementary functions appearing in the FOODE, the package may spend a long time finding the solution. Also, when dealing with FOODEs containing elementary functions, it is essential that the algebraic dependency between them is recognized. If that does not happen, our program can miss some solutions. Unusual features: Our implementation of the Prelle-Singer approach not only solves FOODEs, but can also be used as a research tool that allows the user to follow all the steps of the procedure. For example, the Darboux polynomials (eigenpolynomials) of the D-operator associated with a FOODE (see Section 4) can be calculated. In addition, our package is successful in solving FOODEs that were not solved by some of the most commonly available solvers. Finally, our package implements a theoretical extension (for details, see [1,2]) to the original Prelle-Singer approach that enhances its scope, allowing it to tackle some FOODEs whose solutions involve non-elementary Liouvillian functions. Running time: This depends strongly on the FOODE, but usually under 2 seconds when running our 'arena' test file: The non linear FOODEs presented in the book by Kamke [3]. These times were obtained using an Intel Pentium Processor P6000, 1.86 GHz, with 4 GB RAM. References: [1] M. Singer, Liouvillian first integrals of differential equations, Trans. Amer. Math. Soc. 333 (1992) 673-688. [2] L.G.S. Duarte, S.E.S. Duarte, L.A.C.P. da Mota, J.E.F. Skea, A method to tackle first order ordinary differential equations with Liouvilian functions in the solution, J. Phys. A: Math. Gen. Inglaterra 35 (17) (2002) 3899-3910. [3] E. Kamke, Differentialgleichungen: Lösungsmethoden und Lösungen, Chelsea Publishing Co., New York, 1959.

Radical Computing II

DTIC Science & Technology

1984-06-01

A.Arays, G.V.Sibiriskov. The AVTO -ANALTZE J. Comput. Math. and Mth. Phys., v. 11, N.4, Progrn eg System. J. Comput. Math. and Cinpur. 1971, pp. 1071...1075. Mach., No.3, Kharkov, 1972. 2. S.A.Abhrmov. On Sam Algorithms for Algebraic 13. Z.A.Arays, C.V.Sibiriakov. AVTO -AALM.K. Novo- Transformstions of

Estimating the Resources for Quantum Computation with the QuRE Toolbox

DTIC Science & Technology

2013-05-31

quantum computing. Quantum Info. Comput., 9(7):666–682, July 2009. [13] M. Saffman, T. G. Walker, and K. Mølmer. Quantum information with rydberg atoms...109(5):735–750, 2011. [24] Aram Harrow , Avinatan Hassidim, and Seth Lloyd. Quantum algorithm for solving linear systems of equations. Phys. Rev

Computer program for the computation of total sediment discharge by the modified Einstein procedure

USGS Publications Warehouse

Stevens, H.H.

1985-01-01

Two versions of a computer program to compute total sediment discharge by the modified Einstein procedure are presented. The FORTRAN 77 language version is for use on the PRIME computer, and the BASIC language version is for use on most microcomputers. The program contains built-in limitations and input-output options that closely follow the original modified Einstein procedure. Program documentation and listings of both versions of the program are included. (USGS)

Theoretical description of the mixed-field orientation of asymmetric-top molecules: A time-dependent study

NASA Astrophysics Data System (ADS)

Omiste, Juan J.; González-Férez, Rosario

2016-12-01

We present a theoretical study of the mixed-field-orientation of asymmetric-top molecules in tilted static electric field and nonresonant linearly polarized laser pulse by solving the time-dependent Schrödinger equation. Within this framework, we compute the mixed-field orientation of a state-selected molecular beam of benzonitrile (C7H5N ) and compare with the experimental observations [J. L. Hansen et al., Phys. Rev. A 83, 023406 (2011), 10.1103/PhysRevA.83.023406] and with our previous time-independent descriptions [J. J. Omiste et al., Phys. Chem. Chem. Phys. 13, 18815 (2011), 10.1039/c1cp21195a]. For an excited rotational state, we investigate the field-dressed dynamics for several field configurations as those used in the mixed-field experiments. The nonadiabatic phenomena and their consequences on the rotational dynamics are analyzed in detail.

An efficient linear-scaling CCSD(T) method based on local natural orbitals.

PubMed

Rolik, Zoltán; Szegedy, Lóránt; Ladjánszki, István; Ladóczki, Bence; Kállay, Mihály

2013-09-07

An improved version of our general-order local coupled-cluster (CC) approach [Z. Rolik and M. Kállay, J. Chem. Phys. 135, 104111 (2011)] and its efficient implementation at the CC singles and doubles with perturbative triples [CCSD(T)] level is presented. The method combines the cluster-in-molecule approach of Li and co-workers [J. Chem. Phys. 131, 114109 (2009)] with frozen natural orbital (NO) techniques. To break down the unfavorable fifth-power scaling of our original approach a two-level domain construction algorithm has been developed. First, an extended domain of localized molecular orbitals (LMOs) is assembled based on the spatial distance of the orbitals. The necessary integrals are evaluated and transformed in these domains invoking the density fitting approximation. In the second step, for each occupied LMO of the extended domain a local subspace of occupied and virtual orbitals is constructed including approximate second-order Mo̸ller-Plesset NOs. The CC equations are solved and the perturbative corrections are calculated in the local subspace for each occupied LMO using a highly-efficient CCSD(T) code, which was optimized for the typical sizes of the local subspaces. The total correlation energy is evaluated as the sum of the individual contributions. The computation time of our approach scales linearly with the system size, while its memory and disk space requirements are independent thereof. Test calculations demonstrate that currently our method is one of the most efficient local CCSD(T) approaches and can be routinely applied to molecules of up to 100 atoms with reasonable basis sets.

Kramers problem: Numerical Wiener-Hopf-like model characteristics

NASA Astrophysics Data System (ADS)

Ezin, A. N.; Samgin, A. L.

2010-11-01

Since the Kramers problem cannot be, in general, solved in terms of elementary functions, various numerical techniques or approximate methods must be employed. We present a study of characteristics for a particle in a damped well, which can be considered as a discretized version of the Melnikov [Phys. Rev. E 48, 3271 (1993)]10.1103/PhysRevE.48.3271 turnover theory. The main goal is to justify the direct computational scheme to the basic Wiener-Hopf model. In contrast to the Melnikov approach, which implements factorization through a Cauchy-theorem-based formulation, we employ the Wiener-Levy theorem to reduce the Kramers problem to a Wiener-Hopf sum equation written in terms of Toeplitz matrices. This latter can provide a stringent test for the reliability of analytic approximations for energy distribution functions occurring in the Kramers problems at arbitrary damping. For certain conditions, the simulated characteristics are compared well with those determined using the conventional Fourier-integral formulas, but sometimes may differ slightly depending on the value of a dissipation parameter. Another important feature is that, with our method, we can avoid some complications inherent to the Melnikov method. The calculational technique reported in the present paper may gain particular importance in situations where the energy losses of the particle to the bath are a complex-shaped function of the particle energy and analytic solutions of desired accuracy are not at hand. In order to appreciate more readily the significance and scope of the present numerical approach, we also discuss concrete aspects relating to the field of superionic conductors.

Comment on "Bit-string oblivious transfer based on quantum state computational distinguishability"

NASA Astrophysics Data System (ADS)

He, Guang Ping

2015-10-01

We show that in the protocol proposed in Phys. Rev. A 91, 042306 (2015), 10.1103/PhysRevA.91.042306, a dishonest sender can always ensure with certainty that the receiver fails to get the secret message. Thus the security requirement of oblivious transfer is not met. This security problem also makes the protocol unsuitable for serving as a building block for 1-out-of-2 oblivious transfer.

Giga-Hertz Electromagnetic Wave Science and Devices for Advanced Battlefield Communications

DTIC Science & Technology

2010-12-15

Yeal Song, Lei Lu , Zihui Wang, Yiyan Sun, and Joshua Bevivino, Seminar in the Department of Electrical and Computer Engineering, the University of...Celinski, “Spin wave resonance excitation in ferromagnetic films using planar waveguide structures”, J. Appl. Phys. 108, 023907 (2010) 6. Zihui ...Young-Yeal Song, Yiyan Sun, Lei Lu , Joshua Bevivino, and Mingzhong Wu, Appl. Phys. Lett. 97, 173502 (2010). 12. “Electric-field control of ferromagnetic

An Unconditionally Stable Fully Conservative Semi-Lagrangian Method (PREPRINT)

DTIC Science & Technology

2010-08-07

Alessandrini. An Hamiltonian interface SPH formulation for multi-fluid and free surface flows . J. of Comput. Phys., 228(22):8380–8393, 2009. [11] J.T...and J. Welch. Numerical Calculation of Time-Dependent Viscous Incompressible Flow of Fluid with Free Surface . Phys. Fluids, 8:2182–2189, 1965. [14... flow is divergence free , one would generally expect these lines to be commensurate, however, due to numerical errors in interpolation there is some

DOE Office of Scientific and Technical Information (OSTI.GOV)

Albeverio, Sergio; Chen Kai; Fei Shaoming

A necessary separability criterion that relates the structures of the total density matrix and its reductions is given. The method used is based on the realignment method [K. Chen and L. A. Wu, Quant. Inf. Comput. 3, 193 (2003)]. The separability criterion naturally generalizes the reduction separability criterion introduced independently in the previous work [M. Horodecki and P. Horodecki, Phys. Rev. A 59, 4206 (1999) and N. J. Cerf, C. Adami, and R. M. Gingrich, Phys. Rev. A 60, 898 (1999)]. In special cases, it recovers the previous reduction criterion and the recent generalized partial transposition criterion [K. Chen andmore » L. A. Wu, Phys. Lett. A 306, 14 (2002)]. The criterion involves only simple matrix manipulations and can therefore be easily applied.« less

Optimized norm-conserving Hartree-Fock pseudopotentials

NASA Astrophysics Data System (ADS)

Walter, Eric J.; Al-Saidi, Wissam A.

2006-03-01

We report soft Hartree-Fock based pseudopotentials obtained using the optimized pseudopotential method. The spurious long range tail due to the non locality of the exchange potential is removed using a self-consistent damping mechanism as employed in exact exchange and recent Hartree-Fock pseudopotentials. The binding energies of several dimers computed using these pseudopotentials within a planewave Hartree-Fock code show good agreement with all-electron results. A. M. Rappe, K. M. Rabe, E. Kaxiras, and J. D. Joannopoulos, Phys. Rev. B 41, 1227 (1990). E. Engel, A. Höck, R. N. Schmid, R. M. Dreizler, and N. Chetty, Phys. Rev. B 64, 125111 (2001). J.R. Trail and R. J. Needs, J. Chem. Phys. 122, 014112 (2005).

High-order conservative finite difference GLM-MHD schemes for cell-centered MHD

NASA Astrophysics Data System (ADS)

Mignone, Andrea; Tzeferacos, Petros; Bodo, Gianluigi

2010-08-01

We present and compare third- as well as fifth-order accurate finite difference schemes for the numerical solution of the compressible ideal MHD equations in multiple spatial dimensions. The selected methods lean on four different reconstruction techniques based on recently improved versions of the weighted essentially non-oscillatory (WENO) schemes, monotonicity preserving (MP) schemes as well as slope-limited polynomial reconstruction. The proposed numerical methods are highly accurate in smooth regions of the flow, avoid loss of accuracy in proximity of smooth extrema and provide sharp non-oscillatory transitions at discontinuities. We suggest a numerical formulation based on a cell-centered approach where all of the primary flow variables are discretized at the zone center. The divergence-free condition is enforced by augmenting the MHD equations with a generalized Lagrange multiplier yielding a mixed hyperbolic/parabolic correction, as in Dedner et al. [J. Comput. Phys. 175 (2002) 645-673]. The resulting family of schemes is robust, cost-effective and straightforward to implement. Compared to previous existing approaches, it completely avoids the CPU intensive workload associated with an elliptic divergence cleaning step and the additional complexities required by staggered mesh algorithms. Extensive numerical testing demonstrate the robustness and reliability of the proposed framework for computations involving both smooth and discontinuous features.

betaFIT: A computer program to fit pointwise potentials to selected analytic functions

NASA Astrophysics Data System (ADS)

Le Roy, Robert J.; Pashov, Asen

2017-01-01

This paper describes program betaFIT, which performs least-squares fits of sets of one-dimensional (or radial) potential function values to four different types of sophisticated analytic potential energy functional forms. These families of potential energy functions are: the Expanded Morse Oscillator (EMO) potential [J Mol Spectrosc 1999;194:197], the Morse/Long-Range (MLR) potential [Mol Phys 2007;105:663], the Double Exponential/Long-Range (DELR) potential [J Chem Phys 2003;119:7398], and the "Generalized Potential Energy Function (GPEF)" form introduced by Šurkus et al. [Chem Phys Lett 1984;105:291], which includes a wide variety of polynomial potentials, such as the Dunham [Phys Rev 1932;41:713], Simons-Parr-Finlan [J Chem Phys 1973;59:3229], and Ogilvie-Tipping [Proc R Soc A 1991;378:287] polynomials, as special cases. This code will be useful for providing the realistic sets of potential function shape parameters that are required to initiate direct fits of selected analytic potential functions to experimental data, and for providing better analytical representations of sets of ab initio results.

Rigidity of outermost MOTS: the initial data version

NASA Astrophysics Data System (ADS)

Galloway, Gregory J.

2018-03-01

In the paper Commun Anal Geom 16(1):217-229, 2008, a rigidity result was obtained for outermost marginally outer trapped surfaces (MOTSs) that do not admit metrics of positive scalar curvature. This allowed one to treat the "borderline case" in the author's work with R. Schoen concerning the topology of higher dimensional black holes (Commun Math Phys 266(2):571-576, 2006). The proof of this rigidity result involved bending the initial data manifold in the vicinity of the MOTS within the ambient spacetime. In this note we show how to circumvent this step, and thereby obtain a pure initial data version of this rigidity result and its consequence concerning the topology of black holes.

Fully Implicit, Nonlinear 3D Extended Magnetohydrodynamics

NASA Astrophysics Data System (ADS)

Chacon, Luis; Knoll, Dana

2003-10-01

Extended magnetohydrodynamics (XMHD) includes nonideal effects such as nonlinear, anisotropic transport and two-fluid (Hall) effects. XMHD supports multiple, separate time scales that make explicit time differencing approaches extremely inefficient. While a fully implicit implementation promises efficiency without sacrificing numerical accuracy,(D. A. Knoll et al., phJ. Comput. Phys.) 185 (2), 583-611 (2003) the nonlinear nature of the XMHD system and the numerical stiffness associated with the fast waves make this endeavor difficult. Newton-Krylov methods are, however, ideally suited for such a task. These synergistically combine Newton's method for nonlinear convergence, and Krylov techniques to solve the associated Jacobian (linear) systems. Krylov methods can be implemented Jacobian-free and can be preconditioned for efficiency. Successful preconditioning strategies have been developed for 2D incompressible resistive(L. Chacón et al., phJ. Comput. Phys). 178 (1), 15- 36 (2002) and Hall(L. Chacón and D. A. Knoll, phJ. Comput. Phys.), 188 (2), 573-592 (2003) MHD models. These are based on ``physics-based'' ideas, in which knowledge of the physics is exploited to derive well-conditioned (diagonally-dominant) approximations to the original system that are amenable to optimal solver technologies (multigrid). In this work, we will describe the status of the extension of the 2D preconditioning ideas for a 3D compressible, single-fluid XMHD model.

PIXIE3D: A Parallel, Implicit, eXtended MHD 3D Code.

NASA Astrophysics Data System (ADS)

Chacon, L.; Knoll, D. A.

2004-11-01

We report on the development of PIXIE3D, a 3D parallel, fully implicit Newton-Krylov extended primitive-variable MHD code in general curvilinear geometry. PIXIE3D employs a second-order, finite-volume-based spatial discretization that satisfies remarkable properties such as being conservative, solenoidal in the magnetic field, non-dissipative, and stable in the absence of physical dissipation.(L. Chacón , phComput. Phys. Comm.) submitted (2004) PIXIE3D employs fully-implicit Newton-Krylov methods for the time advance. Currently, first and second-order implicit schemes are available, although higher-order temporal implicit schemes can be effortlessly implemented within the Newton-Krylov framework. A successful, scalable, MG physics-based preconditioning strategy, similar in concept to previous 2D MHD efforts,(L. Chacón et al., phJ. Comput. Phys). 178 (1), 15- 36 (2002); phJ. Comput. Phys., 188 (2), 573-592 (2003) has been developed. We are currently in the process of parallelizing the code using the PETSc library, and a Newton-Krylov-Schwarz approach for the parallel treatment of the preconditioner. In this poster, we will report on both the serial and parallel performance of PIXIE3D, focusing primarily on scalability and CPU speedup vs. an explicit approach.

First-principles Raman Spectra of Lead Titanate with Pressure

NASA Astrophysics Data System (ADS)

Schad, A.; Ganesh, P.; Cohen, R. E.; Ahart, M.

2010-03-01

PbTiO3 displays[1,2] a morphotropic phase boundary (MPB) under pressure at which electromechanical properties are maximal. Previously only complex solid-solutions were thought to exhibit such a boundary. To aid in the experimental study of the MPB region, we compute Raman scattering spectra of different phases of PbTiO3 with pressure using a DFT based first-principles approach and Density Functional Perturbation Theory (DFPT) [3]. The computed intensities and shifts with pressure agree very well with the experimental data measured on powder samples. Computations further allow comparison of Raman spectra and shifts in energetically competing phases raising the possibility of using calculations for experimental calibration of Raman spectra at any pressure. The results substantiate previous claims of a low-temperature monoclinic phase at the MPB at approximately 10 GPa in PbTiO3 as well as refute the possibility of an I4cm phase at higher pressures as suggested by other groups [4]. [1] Z. Wu and R. E. Cohen, Phys. Rev. Lett. 95, 037601 (2005), [2] M. Ahart et.al., Nature 451, 545 (2008), [3] P. Hermet et.al., J. Phys.:Condens. Matter 21, 215901 (2009) [4] P.E. Janolin et.al., Phys. Rev. Lett. 101, 237601 (2008).

Erratum to: Adsorption energies of H and H2: a quantum-chemical study. Eur. Phys. J. D 71: 45 (2017), DOI: 10.1140/epjd/e2017-70610-4

NASA Astrophysics Data System (ADS)

Sil, Milan; Gorai, Prasanta; Das, Ankan; Sahu, Dipen; Chakrabarti, Sandip K.

2017-12-01

Contribution to the Topical Issue "Low-Energy Interactions related to Atmospheric and Extreme Conditions", edited by S. Ptasinska, M. Smialek-Telega, A. Milosavljevic and B. Sivaraman.The online version of the original article can be found at http://https://doi.org/10.1140/epjd/e2017-70610-4.

Bernstein modes in a non-neutral plasma column

NASA Astrophysics Data System (ADS)

Walsh, Daniel; Dubin, Daniel H. E.

2018-05-01

This paper presents theory and numerical calculations of electrostatic Bernstein modes in an inhomogeneous cylindrical plasma column. These modes rely on finite Larmor radius effects to propagate radially across the column until they are reflected when their frequency matches the upper hybrid frequency. This reflection sets up an internal normal mode on the column and also mode-couples to the electrostatic surface cyclotron wave (which allows the normal mode to be excited and observed using external electrodes). Numerical results predicting the mode spectra, using a novel linear Vlasov code on a cylindrical grid, are presented and compared to an analytical Wentzel Kramers Brillouin (WKB) theory. A previous version of the theory [D. H. E. Dubin, Phys. Plasmas 20(4), 042120 (2013)] expanded the plasma response in powers of 1/B, approximating the local upper hybrid frequency, and consequently, its frequency predictions are spuriously shifted with respect to the numerical results presented here. A new version of the WKB theory avoids this approximation using the exact cold fluid plasma response and does a better job of reproducing the numerical frequency spectrum. The effect of multiple ion species on the mode spectrum is also considered, to make contact with experiments that observe cyclotron modes in a multi-species pure ion plasma [M. Affolter et al., Phys. Plasmas 22(5), 055701 (2015)].

Simulation of non LTE opacity with incoming radiation

NASA Astrophysics Data System (ADS)

Klapisch, Marcel; Busquet, Michel

2009-11-01

Simulation of radiative properties of hot plasmas is important for ICF, other laboratory plasmas, and astrophysics. When mid-Z or high-Z elements are involved, the spectra are so complex that one commonly uses LTE approximation. This was recently done in interpreting a carefully calibrated experiment on Fe at 160 eV [1]. However some disagreement remains concerning the ion charge distribution. The newest version of HULLAC [2] has the capability to take into account an incoming radiation field in solving the rate equations of the coronal radiative model (CRM). We will show results with different representation of the radiation field.[4pt] [1] J.E. Bailey, G.A. Rochau, C.A. Iglesias, et al., Phys. Rev. Lett. 99, (2007) 265002-4.[0pt] [2] M. Klapisch and M. Busquet, High Ener. Dens. Phys. 5, (2009) 105-9.

Experimentally feasible security check for n-qubit quantum secret sharing

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schauer, Stefan; Huber, Marcus; Hiesmayr, Beatrix C.

In this article we present a general security strategy for quantum secret sharing (QSS) protocols based on the scheme presented by Hillery, Buzek, and Berthiaume (HBB) [Phys. Rev. A 59, 1829 (1999)]. We focus on a generalization of the HBB protocol to n communication parties thus including n-partite Greenberger-Horne-Zeilinger states. We show that the multipartite version of the HBB scheme is insecure in certain settings and impractical when going to large n. To provide security for such QSS schemes in general we use the framework presented by some of the authors [M. Huber, F. Mintert, A. Gabriel, B. C. Hiesmayr,more » Phys. Rev. Lett. 104, 210501 (2010)] to detect certain genuine n-partite entanglement between the communication parties. In particular, we present a simple inequality which tests the security.« less

Architectures and Applications for Scalable Quantum Information Systems

DTIC Science & Technology

2007-01-01

quantum computation models, such as adiabatic quantum computing , can be converted to quantum circuits. Therefore, in our design flow’s first phase...vol. 26, no. 5, pp. 1484–1509, 1997. [19] A. Childs, E. Farhi, and J. Preskill, “Robustness of adiabatic quantum computation ,” Phys. Rev. A, vol. 65...magnetic resonance computer with three quantum bits that simulates an adiabatic quantum optimization algorithm. Adiabatic

Using a Nondirect Product Basis to Compute J > 0 Rovibrational States of H3+

NASA Astrophysics Data System (ADS)

Jaquet, Ralph; Carrington, Tucker

2013-10-01

We have used a Lanczos algorithm with a nondirect product basis to compute energy levels of H3+ with J values as large as 46. Energy levels computed on the potential surface of M. Pavanello, et al. (J. Chem. Phys. 2012, 136, 184303) agree well with previous calculations for low J values.

tweezercalib 2.0: Faster version of MatLab package for precise calibration of optical tweezers

NASA Astrophysics Data System (ADS)

Hansen, Poul Martin; Tolić-Nørrelykke, Iva Marija; Flyvbjerg, Henrik; Berg-Sørensen, Kirstine

2006-03-01

We present a vectorized version of the MatLab (MathWorks Inc.) package tweezercalib for calibration of optical tweezers with precision. The calibration is based on the power spectrum of the Brownian motion of a dielectric bead trapped in the tweezers. Precision is achieved by accounting for a number of factors that affect this power spectrum, as described in vs. 1 of the package [I.M. Tolić-Nørrelykke, K. Berg-Sørensen, H. Flyvbjerg, Matlab program for precision calibration of optical tweezers, Comput. Phys. Comm. 159 (2004) 225-240]. The graphical user interface allows the user to include or leave out each of these factors. Several "health tests" are applied to the experimental data during calibration, and test results are displayed graphically. Thus, the user can easily see whether the data comply with the theory used for their interpretation. Final calibration results are given with statistical errors and covariance matrix. New version program summaryTitle of program: tweezercalib Catalogue identifier: ADTV_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADTV_v2_0 Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Reference in CPC to previous version: I.M. Tolić-Nørrelykke, K. Berg-Sørensen, H. Flyvbjerg, Comput. Phys. Comm. 159 (2004) 225 Catalogue identifier of previous version: ADTV Does the new version supersede the original program: Yes Computer for which the program is designed and others on which it has been tested: General computer running MatLab (Mathworks Inc.) Operating systems under with the program has been tested: Windows2000, Windows-XP, Linux Programming language used: MatLab (Mathworks Inc.), standard license Memory required to execute with typical data: Of order four times the size of the data file High speed storage required: none No. of lines in distributed program, including test data, etc.: 135 989 No. of bytes in distributed program, including test data, etc.: 1 527 611 Distribution format: tar. gz Nature of physical problem: Calibrate optical tweezers with precision by fitting theory to experimental power spectrum of position of bead doing Brownian motion in incompressible fluid, possibly near microscope cover slip, while trapped in optical tweezers. Thereby determine spring constant of optical trap and conversion factor for arbitrary-units-to-nanometers for detection system. Method of solution: Elimination of cross-talk between quadrant photo-diode's output channels for positions (optional). Check that distribution of recorded positions agrees with Boltzmann distribution of bead in harmonic trap. Data compression and noise reduction by blocking method applied to power spectrum. Full accounting for hydrodynamic effects: Frequency-dependent drag force and interaction with nearby cover slip (optional). Full accounting for electronic filters (optional), for "virtual filtering" caused by detection system (optional). Full accounting for aliasing caused by finite sampling rate (optional). Standard non-linear least-squares fitting. Statistical support for fit is given, with several plots facilitating inspection of consistency and quality of data and fit. Summary of revisions: A faster fitting routine, adapted from [J. Nocedal, Y.x. Yuan, Combining trust region and line search techniques, Technical Report OTC 98/04, Optimization Technology Center, 1998; W.H. Press, B.P. Flannery, S.A. Teukolsky, W.T. Vetterling, Numerical Recipes. The Art of Scientific Computing, Cambridge University Press, Cambridge, 1986], is applied. It uses fewer function evaluations, and the remaining function evaluations have been vectorized. Calls to routines in Toolboxes not included with a standard MatLab license have been replaced by calls to routines that are included in the present package. Fitting parameters are rescaled to ensure that they are all of roughly the same size (of order 1) while being fitted. Generally, the program package has been updated to comply with MatLab, vs. 7.0, and optimized for speed. Restrictions on the complexity of the problem: Data should be positions of bead doing Brownian motion while held by optical tweezers. For high precision in final results, data should be time series measured over a long time, with sufficiently high experimental sampling rate: The sampling rate should be well above the characteristic frequency of the trap, the so-called corner frequency. Thus, the sampling frequency should typically be larger than 10 kHz. The Fast Fourier Transform used works optimally when the time series contain 2 data points, and long measurement time is obtained with n>12-15. Finally, the optics should be set to ensure a harmonic trapping potential in the range of positions visited by the bead. The fitting procedure checks for harmonic potential. Typical running time: Seconds Unusual features of the program: None References: The theoretical underpinnings for the procedure are found in [K. Berg-Sørensen, H. Flyvbjerg, Power spectrum analysis for optical tweezers, Rev. Sci. Ins. 75 (2004) 594-612].

Vaporization of irradiated droplets

NASA Astrophysics Data System (ADS)

Armstrong, R. L.; O'Rourke, P. J.; Zardecki, A.

1986-11-01

The vaporization of a spherically symmetric liquid droplet subject to a high-intensity laser flux is investigated on the basis of a hydrodynamic description of the system composed of the vapor and ambient gas. In the limit of the convective vaporization, the boundary conditions at the fluid-gas interface are formulated by using the notion of a Knudsen layer in which translational equilibrium is established. This leads to approximate jump conditions at the interface. For homogeneous energy deposition, the hydrodynamic equations are solved numerically with the aid of the CON1D computer code (``CON1D: A computer program for calculating spherically symmetric droplet combustion,'' Los Alamos National Laboratory Report No. LA-10269-MS, December, 1984), based on the implict continuous-fluid Eulerian (ICE) [J. Comput. Phys. 8, 197 (1971)] and arbitrary Lagrangian-Eulerian (ALE) [J. Comput. Phys. 14, 1227 (1974)] numerical mehtods. The solutions exhibit the existence of two shock waves propagating in opposite directions with respect to the contact discontinuity surface that separates the ambient gas and vapor.

Nonuniform code concatenation for universal fault-tolerant quantum computing

NASA Astrophysics Data System (ADS)

Nikahd, Eesa; Sedighi, Mehdi; Saheb Zamani, Morteza

2017-09-01

Using transversal gates is a straightforward and efficient technique for fault-tolerant quantum computing. Since transversal gates alone cannot be computationally universal, they must be combined with other approaches such as magic state distillation, code switching, or code concatenation to achieve universality. In this paper we propose an alternative approach for universal fault-tolerant quantum computing, mainly based on the code concatenation approach proposed in [T. Jochym-O'Connor and R. Laflamme, Phys. Rev. Lett. 112, 010505 (2014), 10.1103/PhysRevLett.112.010505], but in a nonuniform fashion. The proposed approach is described based on nonuniform concatenation of the 7-qubit Steane code with the 15-qubit Reed-Muller code, as well as the 5-qubit code with the 15-qubit Reed-Muller code, which lead to two 49-qubit and 47-qubit codes, respectively. These codes can correct any arbitrary single physical error with the ability to perform a universal set of fault-tolerant gates, without using magic state distillation.

Computer programs for computing particle-size statistics of fluvial sediments

USGS Publications Warehouse

Stevens, H.H.; Hubbell, D.W.

1986-01-01

Two versions of computer programs for inputing data and computing particle-size statistics of fluvial sediments are presented. The FORTRAN 77 language versions are for use on the Prime computer, and the BASIC language versions are for use on microcomputers. The size-statistics program compute Inman, Trask , and Folk statistical parameters from phi values and sizes determined for 10 specified percent-finer values from inputed size and percent-finer data. The program also determines the percentage gravel, sand, silt, and clay, and the Meyer-Peter effective diameter. Documentation and listings for both versions of the programs are included. (Author 's abstract)

Dispersion interactions in room-temperature ionic liquids: Results from a non-empirical density functional

NASA Astrophysics Data System (ADS)

Kohanoff, Jorge; Pinilla, Carlos; Youngs, Tristan G. A.; Artacho, Emilio; Soler, José M.

2011-10-01

The role of dispersion or van de Waals (VDW) interactions in imidazolium-based room-temperature ionic liquids is studied within the framework of density functional theory, using a recently developed non-empirical functional [M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004), 10.1103/PhysRevLett.92.246401], as efficiently implemented in the SIESTA code [G. Román-Pérez and J. M. Soler, Phys. Rev. Lett. 103, 096102 (2009), 10.1103/PhysRevLett.103.096102]. We present results for the equilibrium structure and lattice parameters of several crystalline phases, finding a general improvement with respect to both the local density (LDA) and the generalized gradient approximations (GGA). Similar to other systems characterized by VDW bonding, such as rare gas and benzene dimers as well as solid argon, equilibrium distances and volumes are consistently overestimated by ≈7%, compared to -11% within LDA and 11% within GGA. The intramolecular geometries are retained, while the intermolecular distances and orientations are significantly improved relative to LDA and GGA. The quality is superior to that achieved with tailor-made empirical VDW corrections ad hoc [M. G. Del Pópolo, C. Pinilla, and P. Ballone, J. Chem. Phys. 126, 144705 (2007), 10.1063/1.2715571]. We also analyse the performance of an optimized version of this non-empirical functional, where the screening properties of the exchange have been tuned to reproduce high-level quantum chemical calculations [J. Klimes, D. Bowler, and A. Michaelides, J. Phys.: Condens. Matter 22, 074203 (2010), 10.1088/0953-8984/22/7/074203]. The results for solids are even better with volumes and geometries reproduced within 2% of experimental data. We provide some insight into the issue of polymorphism of [bmim][Cl] crystals, and we present results for the geometry and energetics of [bmim][Tf] and [mmim][Cl] neutral and charged clusters, which validate the use of empirical force fields.

Stratified flows with variable density: mathematical modelling and numerical challenges.

NASA Astrophysics Data System (ADS)

Murillo, Javier; Navas-Montilla, Adrian

2017-04-01

Stratified flows appear in a wide variety of fundamental problems in hydrological and geophysical sciences. They may involve from hyperconcentrated floods carrying sediment causing collapse, landslides and debris flows, to suspended material in turbidity currents where turbulence is a key process. Also, in stratified flows variable horizontal density is present. Depending on the case, density varies according to the volumetric concentration of different components or species that can represent transported or suspended materials or soluble substances. Multilayer approaches based on the shallow water equations provide suitable models but are not free from difficulties when moving to the numerical resolution of the governing equations. Considering the variety of temporal and spatial scales, transfer of mass and energy among layers may strongly differ from one case to another. As a consequence, in order to provide accurate solutions, very high order methods of proved quality are demanded. Under these complex scenarios it is necessary to observe that the numerical solution provides the expected order of accuracy but also converges to the physically based solution, which is not an easy task. To this purpose, this work will focus in the use of Energy balanced augmented solvers, in particular, the Augmented Roe Flux ADER scheme. References: J. Murillo , P. García-Navarro, Wave Riemann description of friction terms in unsteady shallow flows: Application to water and mud/debris floods. J. Comput. Phys. 231 (2012) 1963-2001. J. Murillo B. Latorre, P. García-Navarro. A Riemann solver for unsteady computation of 2D shallow flows with variable density. J. Comput. Phys.231 (2012) 4775-4807. A. Navas-Montilla, J. Murillo, Energy balanced numerical schemes with very high order. The Augmented Roe Flux ADER scheme. Application to the shallow water equations, J. Comput. Phys. 290 (2015) 188-218. A. Navas-Montilla, J. Murillo, Asymptotically and exactly energy balanced augmented flux-ADER schemes with application to hyperbolic conservation laws with geometric source terms, J. Comput. Phys. 317 (2016) 108-147. J. Murillo and A. Navas-Montilla, A comprehensive explanation and exercise of the source terms in hyperbolic systems using Roe type solutions. Application to the 1D-2D shallow water equations, Advances in Water Resources 98 (2016) 70-96.

Kinetic studies of divertor heat fluxes in Alcator C-Mod

NASA Astrophysics Data System (ADS)

Pankin, A. Y.; Bateman, G.; Kritz, A. H.; Rafiq, T.; Park, G. Y.; Chang, C. S.; Brunner, D.; Hughes, J. W.; Labombard, B.; Terry, J.

2010-11-01

The kinetic XGC0 code [C.S. Chang et al, Phys. Plasmas 11 (2004) 2649] is used to model the H- mode pedestal and SOL regions in Alcator C-Mod discharges. The self-consistent simulations in this study include kinetic neoclassical physics and anomalous transport models along with the ExB flow shear effects. The heat fluxes on the divertor plates are computed and the fluxes to the outer plate are compared with experimental observations. The dynamics of the radial electric field near the separatrix and in the SOL region are computed with the XGC0 code, and the effect of the anomalous transport on the heat fluxes in the SOL region is investigated. In particular, the particle and thermal diffusivities obtained in the analysis mode are compared with predictions from the theory-based anomalous transport models such as MMM95 [G. Bateman et al, Phys. Plasmas 5 (1998) 1793] and DRIBM [T. Rafiq et al, to appear in Phys. Plasmas (2010)]. It is found that there is a notable pinch effect in the inner separatrix region. Possible physical mechanisms for the particle and thermal pinches are discussed.

Impact of Duality Violations on Spectral Sum Rule analyses

NASA Astrophysics Data System (ADS)

Catà, Oscar

2007-02-01

Recent sum rule analyses on the two-point correlator have led to significant discrepancies in the values found for the OPE condensates, most dramatically in the dimension eight condensate and to a lesser extent in the dimension six one [R. Barate et al., ALEPH Collaboration, Eur. Phys. J. C 4 (1998) 409; K. Ackerstaff et al., OPAL Collaboration, Eur. Phys. J. C 7 (1999) 571, arXiv:hep-ex/9808019; S. Peris, B. Phily and E. de Rafael, Phys. Rev. Lett. 86 (2001) 14, arXiv:hep-ph/0007338; S. Friot, D. Greynat and E. de Rafael, JHEP 0410 (2004) 043, arXiv:hep-ph/0408281; M. Davier, L. Girlanda, A. Hocker and J. Stern, Phys. Rev. D 58 (1998) 096014, arXiv:hep-ph/9802447; B.L. Ioffe and K.N. Zyablyuk, Nucl. Phys. A 687 (2001) 437, arXiv:hep-ph/0010089. K.N. Zyablyuk, Eur. Phys. J. C 38 (2004) 215, arXiv:hep-ph/0404230; J. Bijnens, E. Gamiz and J. Prades, JHEP 0110 (2001) 009, arXiv:hep-ph/0108240; C.A. Dominguez and K. Schilcher, Phys. Lett. B 581 (2004) 193, arXiv:hep-ph/0309285; J. Rojo and J. I. Latorre, JHEP 0401 (2004) 055, arXiv:hep-ph/0401047; V. Cirigliano, E. Golowich and K. Maltman, Phys. Rev. D 68 (2003) 054013, arXiv:hep-ph/0305118; S. Ciulli, C. Sebu, K. Schilcher and H. Spiesberger, Phys. Lett. B 595 (2004) 359, arXiv:hep-ph/0312212. S. Narison, arXiv:hep-ph/0412152]. Precise knowledge of these condensates is of relevance in kaon decays [M. Knecht, S. Peris and E. de Rafael, Phys. Lett. B 457 (1999) 227, arXiv:hep-ph/9812471; J.F. Donoghue and E. Golowich, Phys. Lett. B 478 (2000) 172, arXiv:hep-ph/9911309; M. Knecht, S. Peris and E. de Rafael, Phys. Lett. B 508 (2001) 117, arXiv:hep-ph/0102017] and therefore it seems mandatory to assess the actual impact of what is commonly neglected in spectral sum rules, most prominently the issue of duality violations. We will explicitly compute them in a toy model and show that they are a priori non-negligible.

Numerical evaluation of multi-loop integrals for arbitrary kinematics with SecDec 2.0

NASA Astrophysics Data System (ADS)

Borowka, Sophia; Carter, Jonathon; Heinrich, Gudrun

2013-02-01

We present the program SecDec 2.0, which contains various new features. First, it allows the numerical evaluation of multi-loop integrals with no restriction on the kinematics. Dimensionally regulated ultraviolet and infrared singularities are isolated via sector decomposition, while threshold singularities are handled by a deformation of the integration contour in the complex plane. As an application, we present numerical results for various massive two-loop four-point diagrams. SecDec 2.0 also contains new useful features for the calculation of more general parameter integrals, related for example to phase space integrals. Program summaryProgram title: SecDec 2.0 Catalogue identifier: AEIR_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEIR_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 156829 No. of bytes in distributed program, including test data, etc.: 2137907 Distribution format: tar.gz Programming language: Wolfram Mathematica, Perl, Fortran/C++. Computer: From a single PC to a cluster, depending on the problem. Operating system: Unix, Linux. RAM: Depending on the complexity of the problem Classification: 4.4, 5, 11.1. Catalogue identifier of previous version: AEIR_v1_0 Journal reference of previous version: Comput. Phys. Comm. 182(2011)1566 Does the new version supersede the previous version?: Yes Nature of problem: Extraction of ultraviolet and infrared singularities from parametric integrals appearing in higher order perturbative calculations in gauge theories. Numerical integration in the presence of integrable singularities (e.g., kinematic thresholds). Solution method: Algebraic extraction of singularities in dimensional regularization using iterated sector decomposition. This leads to a Laurent series in the dimensional regularization parameter ɛ, where the coefficients are finite integrals over the unit hypercube. Those integrals are evaluated numerically by Monte Carlo integration. The integrable singularities are handled by choosing a suitable integration contour in the complex plane, in an automated way. Reasons for new version: In the previous version the calculation of multi-scale integrals was restricted to the Euclidean region. Now multi-loop integrals with arbitrary physical kinematics can be evaluated. Another major improvement is the possibility of full parallelization. Summary of revisions: No restriction on the kinematics for multi-loop integrals. The integrand can be constructed from the topological cuts of the diagram. Possibility of full parallelization. Numerical integration of multi-loop integrals written in C++ rather than Fortran. Possibility to loop over ranges of parameters. Restrictions: Depending on the complexity of the problem, limited by memory and CPU time. The restriction that multi-scale integrals could only be evaluated at Euclidean points is superseded in version 2.0. Running time: Between a few minutes and several days, depending on the complexity of the problem. Test runs provided take only seconds.

Role of clouds, aerosols, and aerosol-cloud interaction in 20th century simulations with GISS ModelE2

NASA Astrophysics Data System (ADS)

Nazarenko, L.; Rind, D. H.; Bauer, S.; Del Genio, A. D.

2015-12-01

Simulations of aerosols, clouds and their interaction contribute to the major source of uncertainty in predicting the changing Earth's energy and in estimating future climate. Anthropogenic contribution of aerosols affects the properties of clouds through aerosol indirect effects. Three different versions of NASA GISS global climate model are presented for simulation of the twentieth century climate change. All versions have fully interactive tracers of aerosols and chemistry in both the troposphere and stratosphere. All chemical species are simulated prognostically consistent with atmospheric physics in the model and the emissions of short-lived precursors [Shindell et al., 2006]. One version does not include the aerosol indirect effect on clouds. The other two versions include a parameterization of the interactive first indirect aerosol effect on clouds following Menon et al. [2010]. One of these two models has the Multiconfiguration Aerosol Tracker of Mixing state (MATRIX) that permits detailed treatment of aerosol mixing state, size, and aerosol-cloud activation. The main purpose of this study is evaluation of aerosol-clouds interactions and feedbacks, as well as cloud and aerosol radiative forcings, for the twentieth century climate under different assumptions and parameterizations for aerosol, clouds and their interactions in the climate models. The change of global surface air temperature based on linear trend ranges from +0.8°C to +1.2°C between 1850 and 2012. Water cloud optical thickness increases with increasing temperature in all versions with the largest increase in models with interactive indirect effect of aerosols on clouds, which leads to the total (shortwave and longwave) cloud radiative cooling trend at the top of the atmosphere. Menon, S., D. Koch, G. Beig, S. Sahu, J. Fasullo, and D. Orlikowski (2010), Black carbon aerosols and the third polar ice cap, Atmos. Chem. Phys., 10,4559-4571, doi:10.5194/acp-10-4559-2010. Shindell, D., G. Faluvegi, N. Unger, E. Aguilar, G.A. Schmidt, D.M. Koch, S.E. Bauer, and J.R. Miller (2006), Simulations of preindustrial, present-day, and 2100 conditions in the NASA GISS composition and climate model G-PUCCINI, Atmos. Chem. Phys., 6, 4427-4459.

The influence of particle shape on dielectric enhancement in metal-insulator composites

NASA Astrophysics Data System (ADS)

Doyle, W. T.; Jacobs, I. S.

1992-04-01

Disordered suspensions of conducting particles exhibit substantial permittivity enhancements beyond the predictions of the Clausius-Mossotti equation and other purely dipolar approximations. The magnitude of the enhancement depends upon the shape of the particles. A recently developed effective cluster model for spherical particles [Phys. Rev. B 42, 9319 (1990)] that treats a disordered suspension as a mixture, or mesosuspension, of isolated spheres and close-packed spherical clusters of arbitrary size is in excellent agreement with experiments on well-stirred suspensions of spheres over the entire accessible range of volume loading. In this paper, the effective cluster model is extended to be applicable to disordered suspensions of arbitrarily shaped conducting particles. Two physical parameters are used to characterize a general suspension: the angular average polarizability of an isolated particle, and the volume loading at closest packing of the suspension. Multipole interactions within the clusters are treated exactly. External particle-shape-dependent interactions between clusters and isolated particles are treated in the dipole approximation in two ways: explicitly, using the Clausius-Mossotti equation, and implicitly, using the Wiener equation. Both versions of the model are used to find the permittivity of a monodisperse suspension of conducting spheroids, for which the model parameters can be determined independently. The two versions are in good agreement when the axial ratio of the particles is not extreme. The Clausius-Mossotti version of the model yields a mesoscopic analogue of the dielectric virial expansion. It is limited to small volume loadings when the particles have an extremely nonspherical shape. The Wiener equation version of the model holds at all volume loadings for particles of arbitrary shape. Comparison of the two versions of the model leads to a simple physical interpretation of Wiener's equation. The models are compared with experiments of Kelly, Stenoien, and Isbell [J. Appl. Phys. 24, 258 (1953)] on aluminum and zinc particles in paraffin, with Nasuhoglu's experiments on iron particles in oil [Commun. Fac. Sci. Univ. Ankara 4, 108 (1952)], and with new X-band and Kα-band permittivity measurements on Ni-Cr alloy particles in a polyurethane binder.

On Non-Linear Sensitivity of Marine Biological Models to Parameter Variations

DTIC Science & Technology

2007-01-01

M.B., 2002. Understanding uncertain enviromental systems. In: Grasman, J., van Straten, G. (Eds.), Predictability and Nonlinear Modelling in Natural...model evaluations to compute sensitivity indices. Comput. Phys. Commun. 145, 280–297. Saltelli, A., Andres, T.H., Homma, T., 1993. Some new techniques

Next-to-minimal SOFTSUSY

NASA Astrophysics Data System (ADS)

Allanach, B. C.; Athron, P.; Tunstall, Lewis C.; Voigt, A.; Williams, A. G.

2014-09-01

We describe an extension to the SOFTSUSY program that provides for the calculation of the sparticle spectrum in the Next-to-Minimal Supersymmetric Standard Model (NMSSM), where a chiral superfield that is a singlet of the Standard Model gauge group is added to the Minimal Supersymmetric Standard Model (MSSM) fields. Often, a Z3 symmetry is imposed upon the model. SOFTSUSY can calculate the spectrum in this case as well as the case where general Z3 violating (denoted as =) terms are added to the soft supersymmetry breaking terms and the superpotential. The user provides a theoretical boundary condition for the couplings and mass terms of the singlet. Radiative electroweak symmetry breaking data along with electroweak and CKM matrix data are used as weak-scale boundary conditions. The renormalisation group equations are solved numerically between the weak scale and a high energy scale using a nested iterative algorithm. This paper serves as a manual to the NMSSM mode of the program, detailing the approximations and conventions used. Catalogue identifier: ADPM_v4_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADPM_v4_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 154886 No. of bytes in distributed program, including test data, etc.: 1870890 Distribution format: tar.gz Programming language: C++, fortran. Computer: Personal computer. Operating system: Tested on Linux 3.x. Word size: 64 bits Classification: 11.1, 11.6. Does the new version supersede the previous version?: Yes Catalogue identifier of previous version: ADPM_v3_0 Journal reference of previous version: Comput. Phys. Comm. 183 (2012) 785 Nature of problem: Calculating supersymmetric particle spectrum and mixing parameters in the next-to-minimal supersymmetric standard model. The solution to the renormalisation group equations must be consistent with boundary conditions on supersymmetry breaking parameters, as well as on the weak-scale boundary condition on gauge couplings, Yukawa couplings and the Higgs potential parameters. Solution method: Nested iterative algorithm and numerical minimisation of the Higgs potential. Reasons for new version: Major extension to include the next-to-minimal supersymmetric standard model. Summary of revisions: Added additional supersymmetric and supersymmetry breaking parameters associated with the additional gauge singlet. Electroweak symmetry breaking conditions are significantly changed in the next-to-minimal mode, and some sparticle mixing changes. An interface to NMSSMTools has also been included. Some of the object structure has also changed, and the command line interface has been made more user friendly. Restrictions: SOFTSUSY will provide a solution only in the perturbative regime and it assumes that all couplings of the model are real (i.e. CP-conserving). If the parameter point under investigation is non-physical for some reason (for example because the electroweak potential does not have an acceptable minimum), SOFTSUSY returns an error message. Running time: A few seconds per parameter point.

CARE 3, Version 4 enhancements

NASA Technical Reports Server (NTRS)

Bryant, L. A.; Stiffler, J. J.

1985-01-01

The enhancements and error corrections to CARE III Version 4 are listed. All changes to Version 4 with the exception of the internal redundancy model were implemented in Version 5. Version 4 is the first public release version for execution on the CDC Cyber 170 series computers. Version 5 is the second release version and it is written in ANSI standard FORTRAN 77 for execution on the DEC VAX 11/700 series computers and many others.

Work distributions of one-dimensional fermions and bosons with dual contact interactions

NASA Astrophysics Data System (ADS)

Wang, Bin; Zhang, Jingning; Quan, H. T.

2018-05-01

We extend the well-known static duality [M. Girardeau, J. Math. Phys. 1, 516 (1960), 10.1063/1.1703687; T. Cheon and T. Shigehara, Phys. Rev. Lett. 82, 2536 (1999), 10.1103/PhysRevLett.82.2536] between one-dimensional (1D) bosons and 1D fermions to the dynamical version. By utilizing this dynamical duality, we find the duality of nonequilibrium work distributions between interacting 1D bosonic (Lieb-Liniger model) and 1D fermionic (Cheon-Shigehara model) systems with dual contact interactions. As a special case, the work distribution of the Tonks-Girardeau gas is identical to that of 1D noninteracting fermionic system even though their momentum distributions are significantly different. In the classical limit, the work distributions of Lieb-Liniger models (Cheon-Shigehara models) with arbitrary coupling strength converge to that of the 1D noninteracting distinguishable particles, although their elementary excitations (quasiparticles) obey different statistics, e.g., the Bose-Einstein, the Fermi-Dirac, and the fractional statistics. We also present numerical results of the work distributions of Lieb-Liniger model with various coupling strengths, which demonstrate the convergence of work distributions in the classical limit.

New Method for Calculating The Electron Impact Ionization of Ions

NASA Astrophysics Data System (ADS)

Saha, Bidhan; Basak, Arun K.; Uddin, M. A.

2005-11-01

The electron impact single ionization of ionic targets ( 1 <= Z <= 92) is reported using a recently proposed method [1]. It is based on the simplified version of the improved-binary-encounter-dipole (siBED) model [2]. Including the both the ionic and the relativistic corrections (RQIBED model) [3] we have recently investigated the ionization of He-like[4] and Be-like systems [5] with considerable success. However, the presence of adjustable parameters make it dependent on available experimental results We have applied a new techniques to avoid this and show explicitly how to evaluate cross sections for filled as well as unfilled s-orbital targets. Details will be presented at the conference. [1] M. A. Uddin, A. K. F. Haque, a. K. Basak, K. R. Karim and B. C. Saha, Phys Rev A (2005) in press [2] W. M. Huo, Phys. Rev. A 64, 042719 (2001). [3]M. A. Uddin, M. A. K. F. Haque, A. K. Basak and B. C. Saha, Phys. Rev. A 70, 032706 (2004). [4] M. A. Uddin, A. K. F. Haque, M. S. Mahbub, K. R. Karim, A. K. Basak, B. C. Saha, Int. J. Mass Spect. 244, 76 (2005).

Totally Asymmetric Limit for Models of Heat Conduction

NASA Astrophysics Data System (ADS)

De Carlo, Leonardo; Gabrielli, Davide

2017-08-01

We consider one dimensional weakly asymmetric boundary driven models of heat conduction. In the cases of a constant diffusion coefficient and of a quadratic mobility we compute the quasi-potential that is a non local functional obtained by the solution of a variational problem. This is done using the dynamic variational approach of the macroscopic fluctuation theory (Bertini et al. in Rev Mod Phys 87:593, 2015). The case of a concave mobility corresponds essentially to the exclusion model that has been discussed in Bertini et al. (J Stat Mech L11001, 2010; Pure Appl Math 64(5):649-696, 2011; Commun Math Phys 289(1):311-334, 2009) and Enaud and Derrida (J Stat Phys 114:537-562, 2004). We consider here the convex case that includes for example the Kipnis-Marchioro-Presutti (KMP) model and its dual (KMPd) (Kipnis et al. in J Stat Phys 27:6574, 1982). This extends to the weakly asymmetric regime the computations in Bertini et al. (J Stat Phys 121(5/6):843-885, 2005). We consider then, both microscopically and macroscopically, the limit of large externalfields. Microscopically we discuss some possible totally asymmetric limits of the KMP model. In one case the totally asymmetric dynamics has a product invariant measure. Another possible limit dynamics has instead a non trivial invariant measure for which we give a duality representation. Macroscopically we show that the quasi-potentials of KMP and KMPd, which are non local for any value of the external field, become local in the limit. Moreover the dependence on one of the external reservoirs disappears. For models having strictly positive quadratic mobilities we obtain instead in the limit a non local functional having a structure similar to the one of the boundary driven asymmetric exclusion process.

Kinetic water-bag model of global collisional drift waves and ion temperature gradient instabilities in cylindrical geometry

NASA Astrophysics Data System (ADS)

Gravier, E.; Plaut, E.

2013-04-01

Collisional drift waves and ion temperature gradient (ITG) instabilities are studied using a linear water-bag kinetic model [P. Morel et al., Phys. Plasmas 14, 112109 (2007)]. An efficient spectral method, already validated in the case of drift waves instabilities [E. Gravier et al., Eur. Phys. J. D 67, 7 (2013)], allows a fast solving of the global linear problem in cylindrical geometry. The comparison between the linear ITG instability properties thus computed and the ones given by the COLUMBIA experiment [R. G. Greaves et al., Plasma Phys. Controlled Fusion 34, 1253 (1992)] shows a qualitative agreement. Moreover, the transition between collisional drift waves and ITG instabilities is studied theoretically as a function of the ion temperature profile.

Neutral Hydrogen and Its Emission Lines in the Solar Corona

NASA Astrophysics Data System (ADS)

Vial, Jean-Claude; Chane-Yook, Martine

2016-12-01

Since the Lyman-α rocket observations of Gabriel ( Solar Phys. 21, 392, 1971), it has been realized that the hydrogen (H) lines could be observed in the corona and that they offer an interesting diagnostic for the temperature, density, and radial velocity of the coronal plasma. Moreover, various space missions have been proposed to measure the coronal magnetic and velocity fields through polarimetry in H lines. A necessary condition for such measurements is to benefit from a sufficient signal-to-noise ratio. The aim of this article is to evaluate the emission in three representative lines of H for three different coronal structures. The computations have been performed with a full non-local thermodynamic-equilibrium (non-LTE) code and its simplified version without radiative transfer. Since all collisional and radiative quantities (including incident ionizing and exciting radiation) are taken into account, the ionization is treated exactly. Profiles are presented at two heights (1.05 and 1.9 solar radii, from Sun center) in the corona, and the integrated intensities are computed at heights up to five solar radii. We compare our results with previous computations and observations ( e.g. Lα from Ultraviolet Coronal Spectrometer) and find a rough (model-dependent) agreement. Since the Hα line is a possible candidate for ground-based polarimetry, we show that in order to detect its emission in various coronal structures, it is necessary to use a very narrow (less than 2 Å wide) bandpass filter.

DFMSPH14: A C-code for the double folding interaction potential of two spherical nuclei

NASA Astrophysics Data System (ADS)

Gontchar, I. I.; Chushnyakova, M. V.

2016-09-01

This is a new version of the DFMSPH code designed to obtain the nucleus-nucleus potential by using the double folding model (DFM) and in particular to find the Coulomb barrier. The new version uses the charge, proton, and neutron density distributions provided by the user. Also we added an option for fitting the DFM potential by the Gross-Kalinowski profile. The main functionalities of the original code (e.g. the nucleus-nucleus potential as a function of the distance between the centers of mass of colliding nuclei, the Coulomb barrier characteristics, etc.) have not been modified. Catalog identifier: AEFH_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEFH_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland. Licensing provisions: GNU General Public License, version 3 No. of lines in distributed program, including test data, etc.: 7211 No. of bytes in distributed program, including test data, etc.: 114404 Distribution format: tar.gz Programming language: C Computer: PC and Mac Operation system: Windows XP and higher, MacOS, Unix/Linux Memory required to execute with typical data: below 10 Mbyte Classification: 17.9 Catalog identifier of previous version: AEFH_v1_0 Journal reference of previous version: Comp. Phys. Comm. 181 (2010) 168 Does the new version supersede the previous version?: Yes Nature of physical problem: The code calculates in a semimicroscopic way the bare interaction potential between two colliding spherical nuclei as a function of the center of mass distance. The height and the position of the Coulomb barrier are found. The calculated potential is approximated by an analytical profile (Woods-Saxon or Gross-Kalinowski) near the barrier. Dependence of the barrier parameters upon the characteristics of the effective NN forces (like, e.g. the range of the exchange part of the nuclear term) can be investigated. Method of solution: The nucleus-nucleus potential is calculated using the double folding model with the Coulomb and the effective M3Y NN interactions. For the direct parts of the Coulomb and the nuclear terms, the Fourier transform method is used. In order to calculate the exchange parts, the density matrix expansion method is applied. Typical running time: less than 1 minute. Reason for new version: Many users asked us how to implement their own density distributions in the DFMSPH. Now this option has been added. Also we found that the calculated Double-Folding Potential (DFP) is approximated more accurately by the Gross-Kalinowski (GK) profile. This option has been also added.

Erratum: Erratum to: A study of vorticity formation in high energy nuclear collisions

NASA Astrophysics Data System (ADS)

Becattini, F.; Inghirami, G.; Rolando, V.; Beraudo, A.; Del Zanna, L.; De Pace, A.; Nardi, M.; Pagliara, G.; Chandra, V.

2018-05-01

Due to an oversight of ours in proofreading and a communication problem with the publisher, the figures published in F. Becattini et al. Eur. Phys. J. C (2015) 75: 406 were not correct. This Erratum contains the correct figures as in arXiv 1501.04468v2, submitted on March 12 2015, and the post-publication version arXiv 1501.04468v3, submitted on August 17 2015.

Quantum State Tomography of a Fiber-Based Source of Polarization-Entangled Photon Pairs

DTIC Science & Technology

2007-12-20

Processing 175−179 (IEEE, Bangalore, 1984). 4. A. K. Ekert, “ Quantum cryptography based on Bell’s theorem ,” Phys. Rev. Lett. 67, 661–663 (1991). 5...NUMBERS Quantum State Tomography of a Fiber- Based Source of MURI Center for Photonic Quantum Information Systems: AROIARDA Program Polarization...Computer Society Press, Los Alamitos, 1996). 7. N. Gisin, G. Ribordy, W. Tittel, and H. Zbinden, “ Quantum cryptography ,” Rev. Mod. Phys. 74, 145

Twenty-Fifth Annual Conference on the Physics and Chemistry of Semiconductor Interfaces. Volume 16, Number 4

DTIC Science & Technology

1998-08-01

Shigefusa Chichibu, Takayuki Sofa, Kazumi Wada, and Shuji Nakamura Dynamics of localized excitons in InGaN/GaN quantum wells ,. 0 _ _ . w 7onn...Electron. Electron Phys. 11, 413 (1959). 2E. G. Bylander, J. Appl. Phys. 49, 1188 (1978). 3M. Hiraki et al., J. Lumin. 12/13, 941 (1976). 4A. O...University of Tokyo, Noda, Chiba 278-8510, Japan Takayuki Sotab) TT . . . Department of Electrical, Electronics, and Computer Engineering, Waseda

Macroscopic Quantum Coherence and Computing

DTIC Science & Technology

2005-02-08

G . Meyer, Phys. Rev. B, Vol. 59, No. 17 (1999). [4] V . K. Kornev, I. I. Soloviev, N. V . Klenov, N. F. Pedersen, I. V . Borisenko, P. B. Mozhaev and G ...Koval, and A. V . Ustinov, Nature 425, 155 (2003). [3] N. Gronbech-Jensen, Phys. Rev. B 45, 7315 (1992). [4] N. Gronbech-Jensen, M. G . Castellano, F...Makhlin, G . Schon, A. Shnirman, Reviews of modern physics, Volume 73, No. 2 (2001). [3] E. lI"ichev, V . Zakosarenko, R. P. J. Ijsselstejn, H. E. Hoenig, H

ODPEVP: A program for computing eigenvalues and eigenfunctions and their first derivatives with respect to the parameter of the parametric self-adjoined Sturm-Liouville problem

NASA Astrophysics Data System (ADS)

Chuluunbaatar, O.; Gusev, A. A.; Vinitsky, S. I.; Abrashkevich, A. G.

2009-08-01

A FORTRAN 77 program is presented for calculating with the given accuracy eigenvalues, eigenfunctions and their first derivatives with respect to the parameter of the parametric self-adjoined Sturm-Liouville problem with the parametric third type boundary conditions on the finite interval. The program calculates also potential matrix elements - integrals of the eigenfunctions multiplied by their first derivatives with respect to the parameter. Eigenvalues and matrix elements computed by the ODPEVP program can be used for solving the bound state and multi-channel scattering problems for a system of the coupled second-order ordinary differential equations with the help of the KANTBP programs [O. Chuluunbaatar, A.A. Gusev, A.G. Abrashkevich, A. Amaya-Tapia, M.S. Kaschiev, S.Y. Larsen, S.I. Vinitsky, Comput. Phys. Commun. 177 (2007) 649-675; O. Chuluunbaatar, A.A. Gusev, S.I. Vinitsky, A.G. Abrashkevich, Comput. Phys. Commun. 179 (2008) 685-693]. As a test desk, the program is applied to the calculation of the potential matrix elements for an integrable 2D-model of three identical particles on a line with pair zero-range potentials, a 3D-model of a hydrogen atom in a homogeneous magnetic field and a hydrogen atom on a three-dimensional sphere. Program summaryProgram title: ODPEVP Catalogue identifier: AEDV_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEDV_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC license, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 3001 No. of bytes in distributed program, including test data, etc.: 24 195 Distribution format: tar.gz Programming language: FORTRAN 77 Computer: Intel Xeon EM64T, Alpha 21264A, AMD Athlon MP, Pentium IV Xeon, Opteron 248, Intel Pentium IV Operating system: OC Linux, Unix AIX 5.3, SunOS 5.8, Solaris, Windows XP RAM: depends on the number and order of finite elements; the number of points; and the number of eigenfunctions required. Test run requires 4 MB Classification: 2.1, 2.4 External routines: GAULEG [3] Nature of problem: The three-dimensional boundary problem for the elliptic partial differential equation with an axial symmetry similar to the Schrödinger equation with the Coulomb and transverse oscillator potentials is reduced to the two-dimensional one. The latter finds wide applications in modeling of photoionization and recombination of oppositively charged particles (positrons, antiprotons) in the magnet-optical trap [4], optical absorption in quantum wells [5], and channeling of likely charged particles in thin doped films [6,7] or neutral atoms and molecules in artificial waveguides or surfaces [8,9]. In the adiabatic approach [10] known in mathematics as Kantorovich method [11] the solution of the two-dimensional elliptic partial differential equation is expanded over basis functions with respect to the fast variable (for example, angular variable) and depended on the slow variable (for example, radial coordinate ) as a parameter. An averaging of the problem by such a basis leads to a system of the second-order ordinary differential equations which contain potential matrix elements and the first-derivative coupling terms (see, e.g., [12,13,14]). The purpose of this paper is to present the finite element method procedure based on the use of high-order accuracy approximations for calculating eigenvalues, eigenfunctions and their first derivatives with respect to the parameter of the parametric self-adjoined Sturm-Liouville problem with the parametric third type boundary conditions on the finite interval. The program developed calculates potential matrix elements - integrals of the eigenfunctions multiplied by their derivatives with respect to the parameter. These matrix elements can be used for solving the bound state and multi-channel scattering problems for a system of the coupled second-order ordinary differential equations with the help of the KANTBP programs [1,2]. Solution method: The parametric self-adjoined Sturm-Liouville problem with the parametric third type boundary conditions is solved by the finite element method using high-order accuracy approximations [15]. The generalized algebraic eigenvalue problem AF=EBF with respect to a pair of unknown ( E,F) arising after the replacement of the differential problem by the finite-element approximation is solved by the subspace iteration method using the SSPACE program [16]. First derivatives of the eigenfunctions with respect to the parameter which contained in potential matrix elements of the coupled system equations are obtained by solving the inhomogeneous algebraic equations. As a test desk, the program is applied to the calculation of the potential matrix elements for an integrable 2D-model of three identical particles on a line with pair zero-range potentials described in [1,17,18], a 3D-model of a hydrogen atom in a homogeneous magnetic field described in [14,19] and a hydrogen atom on a three-dimensional sphere [20]. Restrictions: The computer memory requirements depend on: the number and order of finite elements; the number of points; and the number of eigenfunctions required. Restrictions due to dimension sizes may be easily alleviated by altering PARAMETER statements (see sections below and listing for details). The user must also supply DOUBLE PRECISION functions POTCCL and POTCC1 for evaluating potential function U(ρ,z) of Eq. (1) and its first derivative with respect to parameter ρ. The user should supply DOUBLE PRECISION functions F1FUNC and F2FUNC that evaluate functions f(z) and f(z) of Eq. (1). The user must also supply subroutine BOUNCF for evaluating the parametric third type boundary conditions. Running time: The running time depends critically upon: the number and order of finite elements; the number of points on interval [z,z]; and the number of eigenfunctions required. The test run which accompanies this paper took 2 s with calculation of matrix potentials on the Intel Pentium IV 2.4 GHz. References:O. Chuluunbaatar, A.A. Gusev, A.G. Abrashkevich, A. Amaya-Tapia, M.S. Kaschiev, S.Y. Larsen, S.I. Vinitsky, Comput. Phys. Comm. 177 (2007) 649-675 O. Chuluunbaatar, A.A. Gusev, S.I. Vinitsky, A.G. Abrashkevich, Comput. Phys. Comm. 179 (2008) 685-693. W.H. Press, S.A. Teukolsky, W.T. Vetterling, B.P. Flannery, Numerical Recipes: The Art of Scientific Computing, Cambridge University Press, Cambridge, 1986. O. Chuluunbaatar, A.A. Gusev, S.I. Vinitsky, V.L. Derbov, L.A. Melnikov, V.V. Serov, Phys. Rev. A 77 (2008) 034702-1-4. E.M. Kazaryan, A.A. Kostanyan, H.A. Sarkisyan, Physica E 28 (2005) 423-430. Yu.N. Demkov, J.D. Meyer, Eur. Phys. J. B 42 (2004) 361-365. P.M. Krassovitskiy, N.Zh. Takibaev, Bull. Russian Acad. Sci. Phys. 70 (2006) 815-818. V.S. Melezhik, J.I. Kim, P. Schmelcher, Phys. Rev. A 76 (2007) 053611-1-15. F.M. Pen'kov, Phys. Rev. A 62 (2000) 044701-1-4. M. Born, X. Huang, Dynamical Theory of Crystal Lattices, The Clarendon Press, Oxford, England, 1954. L.V. Kantorovich, V.I. Krylov, Approximate Methods of Higher Analysis, Wiley, New York, 1964. U. Fano, Colloq. Int. C.N.R.S. 273 (1977) 127;A.F. Starace, G.L. Webster, Phys. Rev. A 19 (1979) 1629-1640. C.V. Clark, K.T. Lu, A.F. Starace, in: H.G. Beyer, H. Kleinpoppen (eds.), Progress in Atomic Spectroscopy, Part C, Plenum, New York, 1984, pp. 247-320. O. Chuluunbaatar, A.A. Gusev, V.L. Derbov, M.S. Kaschiev, L.A. Melnikov, V.V. Serov, S.I. Vinitsky, J. Phys. A 40 (2007) 11485-11524. A.G. Abrashkevich, D.G. Abrashkevich, M.S. Kaschiev, I.V. Puzynin, Comput. Phys. Comm. 85 (1995) 40-64. K.J. Bathe, Finite Element Procedures in Engineering Analysis, Englewood Cliffs, Prentice-Hall, New York, 1982. O. Chuluunbaatar, A.A. Gusev, M.S. Kaschiev, V.A. Kaschieva, A. Amaya-Tapia, S.Y. Larsen, S.I. Vinitsky, J. Phys. B 39 (2006) 243-269. Yu.A. Kuperin, P.B. Kurasov, Yu.B. Melnikov, S.P. Merkuriev, Ann. Phys. 205 (1991) 330-361. O. Chuluunbaatar, A.A. Gusev, V.P. Gerdt, V.A. Rostovtsev, S.I. Vinitsky, A.G. Abrashkevich, M.S. Kaschiev, V.V. Serov, Comput. Phys. Comm. 178 (2008) 301-330. A.G. Abrashkevich, M.S. Kaschiev, S.I. Vinitsky, J. Comp. Phys. 163 (2000) 328-348.

On `light' fermions and proton stability in `big divisor' D3/ D7 large volume compactifications

NASA Astrophysics Data System (ADS)

Misra, Aalok; Shukla, Pramod

2011-06-01

Building on our earlier work (Misra and Shukla, Nucl. Phys. B 827:112, 2010; Phys. Lett. B 685:347-352, 2010), we show the possibility of generating "light" fermion mass scales of MeV-GeV range (possibly related to the first two generations of quarks/leptons) as well as eV (possibly related to first two generations of neutrinos) in type IIB string theory compactified on Swiss-Cheese orientifolds in the presence of a mobile space-time filling D3-brane restricted to (in principle) stacks of fluxed D7-branes wrapping the "big" divisor Σ B . This part of the paper is an expanded version of the latter half of Sect. 3 of a published short invited review (Misra, Mod. Phys. Lett. A 26:1, 2011) written by one of the authors [AM]. Further, we also show that there are no SUSY GUT-type dimension-five operators corresponding to proton decay, and we estimate the proton lifetime from a SUSY GUT-type four-fermion dimension-six operator to be 1061 years. Based on GLSM calculations in (Misra and Shukla, Nucl. Phys. B 827:112, 2010) for obtaining the geometric Kähler potential for the "big divisor," using further the Donaldson's algorithm, we also briefly discuss in the first of the two appendices the metric for the Swiss-Cheese Calabi-Yau used, which we obtain and which becomes Ricci flat in the large-volume limit.

Theoretical approach to the ground state of spherically confined Yukawa plasmas

NASA Astrophysics Data System (ADS)

Henning, Christian; Bonitz, Michael; Piel, Alexander; Ludwig, Patrick; Baumgartner, Henning

2007-11-01

Recently spherical 3D dust crystals (aka Yukawa balls) were discovered [1], which allow direct observation of strong correlation phenomena and the structure of which is well explained by computer simulations of charged Yukawa interacting particles within an external parabolic confinement [2]. Here we present an analytical approach to the ground state of these systems using the minimization of the system's energy. Applying the non-local mean-field approximation we show that screening has a dramatic effect on the density profile, which can be derived explicitly [3]. In addition the local density approximation allows for the inclusion of correlations, which further improves the results in the regime of large screening [4]. Comparisons with MD simulations of Yukawa balls show excellent agreement.[1] O. Arp et al. Phys. Rev. Lett. 93, 165004 (2004)[2] M. Bonitz et al., Phys. Rev. Lett. 96, 075001 (2006)[3] C. Henning et al., Phys. Rev. E 74, 056403 (2006)[4] C. Henning at al., Phys. Rev. E (2007)

GR@PPA 2.8: Initial-state jet matching for weak-boson production processes at hadron collisions

NASA Astrophysics Data System (ADS)

Odaka, Shigeru; Kurihara, Yoshimasa

2012-04-01

The initial-state jet matching method introduced in our previous studies has been applied to the event generation of single W and Z production processes and diboson (WW, WZ and ZZ) production processes at hadron collisions in the framework of the GR@PPA event generator. The generated events reproduce the transverse momentum spectra of weak bosons continuously in the entire kinematical region. The matrix elements (ME) for hard interactions are still at the tree level. As in previous versions, the decays of weak bosons are included in the matrix elements. Therefore, spin correlations and phase-space effects in the decay of weak bosons are exact at the tree level. The program package includes custom-made parton shower programs as well as ME-based hard interaction generators in order to achieve self-consistent jet matching. The generated events can be passed to general-purpose event generators to make the simulation proceed down to the hadron level. Catalogue identifier: ADRH_v3_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADRH_v3_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 112 146 No. of bytes in distributed program, including test data, etc.: 596 667 Distribution format: tar.gz Programming language: Fortran; with some included libraries coded in C and C++ Computer: All Operating system: Any UNIX-like system RAM: 1.6 Mega bytes at minimum Classification: 11.2 Catalogue identifier of previous version: ADRH_v2_0 Journal reference of previous version: Comput. Phys. Comm. 175 (2006) 665 External routines: Bash and Perl for the setup, and CERNLIB, ROOT, LHAPDF, PYTHIA according to the user's choice. Does the new version supersede the previous version?: No, this version supports only a part of the processes included in the previous versions. Nature of problem: We need to combine those processes including 0 jet and 1 jet in the matrix elements using an appropriate matching method, in order to simulate weak-boson production processes in the entire kinematical region. Solution method: The leading logarithmic components to be included in parton distribution functions and parton showers are subtracted from 1-jet matrix elements. Custom-made parton shower programs are provided to ensure satisfactory performance of the matching method. Reasons for new version: An initial-state jet matching method has been implemented. Summary of revisions: Weak-boson production processes associated with 0 jet and 1 jet can be consistently merged using the matching method. Restrictions: The built-in parton showers are not compatible with the PYTHIA new PS and the HERWIG PS. Unusual features: A large number of particles may be produced by the parton showers and passed to general-purpose event generators. Running time: About 10 min for initialization plus 25 s for every 1k-event generation for W production in the LHC condition, on a 3.0-GHz Intel Xeon processor with the default setting.

Size consistent formulations of the perturb-then-diagonalize Møller-Plesset perturbation theory correction to non-orthogonal configuration interaction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yost, Shane R.; Head-Gordon, Martin, E-mail: mhg@cchem.berkeley.edu; Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720

2016-08-07

In this paper we introduce two size consistent forms of the non-orthogonal configuration interaction with second-order Møller-Plesset perturbation theory method, NOCI-MP2. We show that the original NOCI-MP2 formulation [S. R. Yost, T. Kowalczyk, and T. VanVoorh, J. Chem. Phys. 193, 174104 (2013)], which is a perturb-then-diagonalize multi-reference method, is not size consistent. We also show that this causes significant errors in large systems like the linear acenes. By contrast, the size consistent versions of the method give satisfactory results for singlet and triplet excited states when compared to other multi-reference methods that include dynamic correlation. For NOCI-MP2 however, the numbermore » of required determinants to yield similar levels of accuracy is significantly smaller. These results show the promise of the NOCI-MP2 method, though work still needs to be done in creating a more consistent black-box approach to computing the determinants that comprise the many-electron NOCI basis.« less

A full vectorial generalized discontinuous Galerkin beam propagation method (GDG-BPM) for nonsmooth electromagnetic fields in waveguides

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fan Kai; Cai Wei; Ji Xia

2008-07-20

In this paper, we propose a new full vectorial generalized discontinuous Galerkin beam propagation method (GDG-BPM) to accurately handle the discontinuities in electromagnetic fields associated with wave propagations in inhomogeneous optical waveguides. The numerical method is a combination of the traditional beam propagation method (BPM) with a newly developed generalized discontinuous Galerkin (GDG) method [K. Fan, W. Cai, X. Ji, A generalized discontinuous Galerkin method (GDG) for Schroedinger equations with nonsmooth solutions, J. Comput. Phys. 227 (2008) 2387-2410]. The GDG method is based on a reformulation, using distributional variables to account for solution jumps across material interfaces, of Schroedinger equationsmore » resulting from paraxial approximations of vector Helmholtz equations. Four versions of the GDG-BPM are obtained for either the electric or magnetic field components. Modeling of wave propagations in various optical fibers using the full vectorial GDG-BPM is included. Numerical results validate the high order accuracy and the flexibility of the method for various types of interface jump conditions.« less

First-principles calculations of electronic transport through graphene with realistic metallic leads

NASA Astrophysics Data System (ADS)

Barraza-Lopez, Salvador; Chou, M. Y.

2009-03-01

We present transmission characteristics for electrons through graphene with realistic metallic contacts. The methodology relies on an in-house version of the electronic transport SMEAGOL code [1], in which the memory required to allocate for the matrices of contact leads and the graphene sheet in the Green's function solver is distributed into more than one processor, for a given electron energy. We are able to accommodate for commensurate graphene-metal supercells which have the correct atomic structure (namely, stress caused by contracting/extending the metal contacts to match the periodicity of graphene is avoided). In addition, and despite of the large size of the leads, the electronic properties and transport are computed at the density-functional theory level [2] within a double-zeta plus polarization basis[3], ensuring the accuracy of the atomic forces in the system, as well as on the final transmission characteristics. [1] A. R. Rocha et al, PRB. 73, 085414 (2006); [2] J. M. Soler et al, J. Phys.: Condens. Matter 14, 2745-2779 (2002); [3] J. Junquera et al, PRB 64, 235111 (2001).

Travelling-wave amplitudes as solutions of the phase-field crystal equation

NASA Astrophysics Data System (ADS)

Nizovtseva, I. G.; Galenko, P. K.

2018-01-01

The dynamics of the diffuse interface between liquid and solid states is analysed. The diffuse interface is considered as an envelope of atomic density amplitudes as predicted by the phase-field crystal model (Elder et al. 2004 Phys. Rev. E 70, 051605 (doi:10.1103/PhysRevE.70.051605); Elder et al. 2007 Phys. Rev. B 75, 064107 (doi:10.1103/PhysRevB.75.064107)). The propagation of crystalline amplitudes into metastable liquid is described by the hyperbolic equation of an extended Allen-Cahn type (Galenko & Jou 2005 Phys. Rev. E 71, 046125 (doi:10.1103/PhysRevE.71.046125)) for which the complete set of analytical travelling-wave solutions is obtained by the method (Malfliet & Hereman 1996 Phys. Scr. 15, 563-568 (doi:10.1088/0031-8949/54/6/003); Wazwaz 2004 Appl. Math. Comput. 154, 713-723 (doi:10.1016/S0096-3003(03)00745-8)). The general solution of travelling waves is based on the function of hyperbolic tangent. Together with its set of particular solutions, the general solution is analysed within an example of specific task about the crystal front invading metastable liquid (Galenko et al. 2015 Phys. D 308, 1-10 (doi:10.1016/j.physd.2015.06.002)). The influence of the driving force on the phase-field profile, amplitude velocity and correlation length is investigated for various relaxation times of the gradient flow. This article is part of the theme issue `From atomistic interfaces to dendritic patterns'.

Identification of nonclassical properties of light with multiplexing layouts

NASA Astrophysics Data System (ADS)

Sperling, J.; Eckstein, A.; Clements, W. R.; Moore, M.; Renema, J. J.; Kolthammer, W. S.; Nam, S. W.; Lita, A.; Gerrits, T.; Walmsley, I. A.; Agarwal, G. S.; Vogel, W.

2017-07-01

In Sperling et al. [Phys. Rev. Lett. 118, 163602 (2017), 10.1103/PhysRevLett.118.163602], we introduced and applied a detector-independent method to uncover nonclassicality. Here, we extend those techniques and give more details on the performed analysis. We derive a general theory of the positive-operator-valued measure that describes multiplexing layouts with arbitrary detectors. From the resulting quantum version of a multinomial statistics, we infer nonclassicality probes based on a matrix of normally ordered moments. We discuss these criteria and apply the theory to our data which are measured with superconducting transition-edge sensors. Our experiment produces heralded multiphoton states from a parametric down-conversion light source. We show that the known notions of sub-Poisson and sub-binomial light can be deduced from our general approach, and we establish the concept of sub-multinomial light, which is shown to outperform the former two concepts of nonclassicality for our data.

Structure scalars and super-Poynting vector of tilted Szekeres geometry

NASA Astrophysics Data System (ADS)

Sharif, M.; Zaeem Ul Haq Bhatti, M.

2015-12-01

In this paper, we study a version of Szekeres spacetime which is radially moving with respect to the congruence of observers and is endowed with vorticity as pointed out by Herrera et al. [L. Herrera, A. Di Prisco and J. Ibáñez, Phys. Rev. D 86 (2012) 044003]. The dynamical variables as well as structure scalars associated with tilted and nontilted frames are explored. Moreover, an explicit expression for the super-Poynting vector has been investigated in this scenario. We confirm the fact that the vorticity in the tilted Szekeres spacetime is not linked with the circular flow of superenergy on the planes perpendicular to the vorticity vector indicating its kinematical nature [L. Herrera, A. Di Prisco and J. Ibáñez, Phys. Rev. D 87 (2011) 087503]. Finally, we explore the effect of cosmological constant on the structure scalars for nontilted geometry.

Electron Impact Ionization of Heavier Ions including relativistic effects

NASA Astrophysics Data System (ADS)

Saha, B. C.; Haque, A. K. F.; Uddin, M. A.; Basak, A. K.

2006-11-01

The demands of the electron impact ionization cross sections in diverse fields are enormous. And this is hard to fulfill either by experimental or ab initio calculations. So various analytical and semi-classical models are applied for a rapid generation of ionization cross sections accurately. We have applied a modified version [1] of the Bell et. al. equations [2] including both the ionic and relativistic corrections. In this report we show how to generalize the MBELL parameters for treating the orbital quantum numbers nl dependency; the accuracy of the procedure is tested by evaluating cross sections for various species and energies. Detail results will be presented at the meeting. [1] A. K. F. Haque, M. A. Uddin, A. K. Basak, K. R. Karim and B. C. Saha, Phys. Rev. A73, 052703 (2006). [2] K. L. Bell, H. B. Gilbody, J. G. Hughes, A. E. Kingston, and F. J. Smith, J. Phys. Chem. Ref. Data 12, 891 (1983).

PIXIE3D: A Parallel, Implicit, eXtended MHD 3D Code

NASA Astrophysics Data System (ADS)

Chacon, Luis

2006-10-01

We report on the development of PIXIE3D, a 3D parallel, fully implicit Newton-Krylov extended MHD code in general curvilinear geometry. PIXIE3D employs a second-order, finite-volume-based spatial discretization that satisfies remarkable properties such as being conservative, solenoidal in the magnetic field to machine precision, non-dissipative, and linearly and nonlinearly stable in the absence of physical dissipation. PIXIE3D employs fully-implicit Newton-Krylov methods for the time advance. Currently, second-order implicit schemes such as Crank-Nicolson and BDF2 (2^nd order backward differentiation formula) are available. PIXIE3D is fully parallel (employs PETSc for parallelism), and exhibits excellent parallel scalability. A parallel, scalable, MG preconditioning strategy, based on physics-based preconditioning ideas, has been developed for resistive MHD, and is currently being extended to Hall MHD. In this poster, we will report on progress in the algorithmic formulation for extended MHD, as well as the the serial and parallel performance of PIXIE3D in a variety of problems and geometries. L. Chac'on, Comput. Phys. Comm., 163 (3), 143-171 (2004) L. Chac'on et al., J. Comput. Phys. 178 (1), 15- 36 (2002); J. Comput. Phys., 188 (2), 573-592 (2003) L. Chac'on, 32nd EPS Conf. Plasma Physics, Tarragona, Spain, 2005 L. Chac'on et al., 33rd EPS Conf. Plasma Physics, Rome, Italy, 2006

Relativistically induced transparency acceleration of light ions by an ultrashort laser pulse interacting with a heavy-ion-plasma density gradient

NASA Astrophysics Data System (ADS)

Sahai, Aakash A.; Tsung, Frank S.; Tableman, Adam R.; Mori, Warren B.; Katsouleas, Thomas C.

2013-10-01

The relativistically induced transparency acceleration (RITA) scheme of proton and ion acceleration using laser-plasma interactions is introduced, modeled, and compared to the existing schemes. Protons are accelerated with femtosecond relativistic pulses to produce quasimonoenergetic bunches with controllable peak energy. The RITA scheme works by a relativistic laser inducing transparency [Akhiezer and Polovin, Zh. Eksp. Teor. Fiz 30, 915 (1956); Kaw and Dawson, Phys. FluidsPFLDAS0031-917110.1063/1.1692942 13, 472 (1970); Max and Perkins, Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.27.1342 27, 1342 (1971)] to densities higher than the cold-electron critical density, while the background heavy ions are stationary. The rising laser pulse creates a traveling acceleration structure at the relativistic critical density by ponderomotively [Lindl and Kaw, Phys. FluidsPFLDAS0031-917110.1063/1.1693437 14, 371 (1971); Silva , Phys. Rev. E1063-651X10.1103/PhysRevE.59.2273 59, 2273 (1999)] driving a local electron density inflation, creating an electron snowplow and a co-propagating electrostatic potential. The snowplow advances with a velocity determined by the rate of the rise of the laser's intensity envelope and the heavy-ion-plasma density gradient scale length. The rising laser is incrementally rendered transparent to higher densities such that the relativistic-electron plasma frequency is resonant with the laser frequency. In the snowplow frame, trace density protons reflect off the electrostatic potential and get snowplowed, while the heavier background ions are relatively unperturbed. Quasimonoenergetic bunches of velocity equal to twice the snowplow velocity can be obtained and tuned by controlling the snowplow velocity using laser-plasma parameters. An analytical model for the proton energy as a function of laser intensity, rise time, and plasma density gradient is developed and compared to 1D and 2D PIC OSIRIS [Fonseca , Lect. Note Comput. Sci.9783-540410.1007/3-540-47789-6_36 2331, 342 (2002)] simulations. We model the acceleration of protons to GeV energies with tens-of-femtoseconds laser pulses of a few petawatts. The scaling of proton energy with laser power compares favorably to other mechanisms for ultrashort pulses [Schreiber , Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.97.045005 97, 045005 (2006); Esirkepov , Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.92.175003 92, 175003 (2004); Silva , Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.92.015002 92, 015002 (2004); Fiuza , Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.109.215001 109, 215001 (2012)].

Entanglement in a Quantum Annealing Processor

DTIC Science & Technology

2016-09-07

that QA is a viable technology for large- scale quantum computing . DOI: 10.1103/PhysRevX.4.021041 Subject Areas: Quantum Physics, Quantum Information...Superconductivity I. INTRODUCTION The past decade has been exciting for the field of quantum computation . A wide range of physical imple- mentations...measurements used in studying prototype universal quantum computers [9–14]. These constraints make it challenging to experimentally determine whether a scalable

Open-System Quantum Annealing in Mean-Field Models with Exponential Degeneracy

DTIC Science & Technology

2016-08-25

life quantum computers are inevitably affected by intrinsic noise resulting in dissipative nonunitary dynamics realized by these devices. We consider an... quantum computer . DOI: 10.1103/PhysRevX.6.021028 Subject Areas: Condensed Matter Physics, Quantum Physics, Quantum Information I. INTRODUCTION Quantum ... computing hardware is affected by a substantial level of intrinsic noise and therefore naturally realizes dis- sipative quantum dynamics [1,2

A Short Note on the Scaling Function Constant Problem in the Two-Dimensional Ising Model

NASA Astrophysics Data System (ADS)

Bothner, Thomas

2018-02-01

We provide a simple derivation of the constant factor in the short-distance asymptotics of the tau-function associated with the 2-point function of the two-dimensional Ising model. This factor was first computed by Tracy (Commun Math Phys 142:297-311, 1991) via an exponential series expansion of the correlation function. Further simplifications in the analysis are due to Tracy and Widom (Commun Math Phys 190:697-721, 1998) using Fredholm determinant representations of the correlation function and Wiener-Hopf approximation results for the underlying resolvent operator. Our method relies on an action integral representation of the tau-function and asymptotic results for the underlying Painlevé-III transcendent from McCoy et al. (J Math Phys 18:1058-1092, 1977).

Kinetic water-bag model of global collisional drift waves and ion temperature gradient instabilities in cylindrical geometry

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gravier, E.; Plaut, E.

2013-04-15

Collisional drift waves and ion temperature gradient (ITG) instabilities are studied using a linear water-bag kinetic model [P. Morel et al., Phys. Plasmas 14, 112109 (2007)]. An efficient spectral method, already validated in the case of drift waves instabilities [E. Gravier et al., Eur. Phys. J. D 67, 7 (2013)], allows a fast solving of the global linear problem in cylindrical geometry. The comparison between the linear ITG instability properties thus computed and the ones given by the COLUMBIA experiment [R. G. Greaves et al., Plasma Phys. Controlled Fusion 34, 1253 (1992)] shows a qualitative agreement. Moreover, the transition betweenmore » collisional drift waves and ITG instabilities is studied theoretically as a function of the ion temperature profile.« less

mm_par2.0: An object-oriented molecular dynamics simulation program parallelized using a hierarchical scheme with MPI and OPENMP

NASA Astrophysics Data System (ADS)

Oh, Kwang Jin; Kang, Ji Hoon; Myung, Hun Joo

2012-02-01

We have revised a general purpose parallel molecular dynamics simulation program mm_par using the object-oriented programming. We parallelized the revised version using a hierarchical scheme in order to utilize more processors for a given system size. The benchmark result will be presented here. New version program summaryProgram title: mm_par2.0 Catalogue identifier: ADXP_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADXP_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC license, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 2 390 858 No. of bytes in distributed program, including test data, etc.: 25 068 310 Distribution format: tar.gz Programming language: C++ Computer: Any system operated by Linux or Unix Operating system: Linux Classification: 7.7 External routines: We provide wrappers for FFTW [1], Intel MKL library [2] FFT routine, and Numerical recipes [3] FFT, random number generator, and eigenvalue solver routines, SPRNG [4] random number generator, Mersenne Twister [5] random number generator, space filling curve routine. Catalogue identifier of previous version: ADXP_v1_0 Journal reference of previous version: Comput. Phys. Comm. 174 (2006) 560 Does the new version supersede the previous version?: Yes Nature of problem: Structural, thermodynamic, and dynamical properties of fluids and solids from microscopic scales to mesoscopic scales. Solution method: Molecular dynamics simulation in NVE, NVT, and NPT ensemble, Langevin dynamics simulation, dissipative particle dynamics simulation. Reasons for new version: First, object-oriented programming has been used, which is known to be open for extension and closed for modification. It is also known to be better for maintenance. Second, version 1.0 was based on atom decomposition and domain decomposition scheme [6] for parallelization. However, atom decomposition is not popular due to its poor scalability. On the other hand, domain decomposition scheme is better for scalability. It still has a limitation in utilizing a large number of cores on recent petascale computers due to the requirement that the domain size is larger than the potential cutoff distance. To go beyond such a limitation, a hierarchical parallelization scheme has been adopted in this new version and implemented using MPI [7] and OPENMP [8]. Summary of revisions: (1) Object-oriented programming has been used. (2) A hierarchical parallelization scheme has been adopted. (3) SPME routine has been fully parallelized with parallel 3D FFT using volumetric decomposition scheme [9]. K.J.O. thanks Mr. Seung Min Lee for useful discussion on programming and debugging. Running time: Running time depends on system size and methods used. For test system containing a protein (PDB id: 5DHFR) with CHARMM22 force field [10] and 7023 TIP3P [11] waters in simulation box having dimension 62.23 Å×62.23 Å×62.23 Å, the benchmark results are given in Fig. 1. Here the potential cutoff distance was set to 12 Å and the switching function was applied from 10 Å for the force calculation in real space. For the SPME [12] calculation, K, K, and K were set to 64 and the interpolation order was set to 4. To do the fast Fourier transform, we used Intel MKL library. All bonds including hydrogen atoms were constrained using SHAKE/RATTLE algorithms [13,14]. The code was compiled using Intel compiler version 11.1 and mvapich2 version 1.5. Fig. 2 shows performance gains from using CUDA-enabled version [15] of mm_par for 5DHFR simulation in water on Intel Core2Quad 2.83 GHz and GeForce GTX 580. Even though mm_par2.0 is not ported yet for GPU, its performance data would be useful to expect mm_par2.0 performance on GPU. Timing results for 1000 MD steps. 1, 2, 4, and 8 in the figure mean the number of OPENMP threads. Timing results for 1000 MD steps from double precision simulation on CPU, single precision simulation on GPU, and double precision simulation on GPU.

Thermodynamics of Supercooled and Glassy Water

NASA Astrophysics Data System (ADS)

Debenedetti, Pablo G.

1998-03-01

The behavior of metastable water at low temperatures is unusual. The isothermal compressibility, the isobaric heat capacity, and the magnitude of the thermal expansion coefficient increase sharply upon supercooling, and structural relaxation becomes extremely sluggish at temperatures far above the glass transition(Angell, C.A., Annu. Rev. Phys. Chem., 34, 593, 1983)(Debenedetti, P.G., Metastable Liquids. Concepts and Principles, Princeton University Press, 1996). Water has two distinct glassy phases, low- and high-density amorphous ice (LDA, HDA). The transition between LDA and HDA is accompanied by sharp volume and enthalpy changes, and appears to be first-order(Mishima, O., L.D.Calvert, and E. Whalley, Nature, 314, 76, 1985)(Mishima, O., J. Chem. Phys., 100, 5910, 1994). The understanding of these observations in terms of an underlying global phase behavior remains incomplete(Speedy, R.J., J. Phys. Chem., 86, 982, 1982)(Poole, P.H., F. Sciortino, U. Essman, and H.E. Stanley, Nature, 360, 324, 1992)(Sastry, S., P.G. Debenedetti, F. Sciortino, and H.E. Stanley, Phys. Rev. E, 53, 6144, 1996)(Tanaka, H., Nature, 380, 328, 1996)(Xie, Y., K.F. Ludwig, G. Morales, D.E. Hare, and C.M. Sorensen, Phys. Rev. Lett., 71, 2050, 1993). Microscopic theories and computer simulations suggest several scenarios that can reproduce some experimental observations. Interesting and novel ideas have resulted from this body of theoretical work, such as the possibility of liquid-liquid immiscibility in a pure substance(Poole, P.H., F.Sciortino, T.Grande, H.E. Stanley, and C.A. Angell, Phys. Rev. Lett., 73, 1632, 1994)(Roberts, C.J., and P.G. Debenedetti, J. Chem. Phys., 105, 658, 1996)(Roberts, C.J., P.G. Debenedetti, and A.Z. Panagiotopoulos, Phys. Rev. Lett., 77, 4386, 1996)(Harrington, S., R. Zhang, P.H. Poole, F. Sciortino, and H.E. Stanley, Phys. Rev. Lett., 78, 2409, 1997). In this talk I will review the experimental facts, discuss their theoretical interpretation, and identify key unanswered questions.

Comment on ''The velocity field due to an oscillating plate in an Oldroyd-B fluid'' by C.C. Hopkins and J.R. de Bruyn [Can. J. Phys. 92, 533 (2014)

DOE PAGES

Christov, Ivan C.

2015-09-11

We correct certain errors and ambiguities in the recent pedagogical article by Hopkins and de Bruyn. The early-time asymptotics of the solution to the transient version of Stokes’ second problem for an Oldroyd-B fluid in a half-space is presented, as Appendix A, to complement the late-time asymptotics given by Hopkins and de Bruyn.

FLY MPI-2: a parallel tree code for LSS

NASA Astrophysics Data System (ADS)

Becciani, U.; Comparato, M.; Antonuccio-Delogu, V.

2006-04-01

New version program summaryProgram title: FLY 3.1 Catalogue identifier: ADSC_v2_0 Licensing provisions: yes Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADSC_v2_0 Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland No. of lines in distributed program, including test data, etc.: 158 172 No. of bytes in distributed program, including test data, etc.: 4 719 953 Distribution format: tar.gz Programming language: Fortran 90, C Computer: Beowulf cluster, PC, MPP systems Operating system: Linux, Aix RAM: 100M words Catalogue identifier of previous version: ADSC_v1_0 Journal reference of previous version: Comput. Phys. Comm. 155 (2003) 159 Does the new version supersede the previous version?: yes Nature of problem: FLY is a parallel collisionless N-body code for the calculation of the gravitational force Solution method: FLY is based on the hierarchical oct-tree domain decomposition introduced by Barnes and Hut (1986) Reasons for the new version: The new version of FLY is implemented by using the MPI-2 standard: the distributed version 3.1 was developed by using the MPICH2 library on a PC Linux cluster. Today the FLY performance allows us to consider the FLY code among the most powerful parallel codes for tree N-body simulations. Another important new feature regards the availability of an interface with hydrodynamical Paramesh based codes. Simulations must follow a box large enough to accurately represent the power spectrum of fluctuations on very large scales so that we may hope to compare them meaningfully with real data. The number of particles then sets the mass resolution of the simulation, which we would like to make as fine as possible. The idea to build an interface between two codes, that have different and complementary cosmological tasks, allows us to execute complex cosmological simulations with FLY, specialized for DM evolution, and a code specialized for hydrodynamical components that uses a Paramesh block structure. Summary of revisions: The parallel communication schema was totally changed. The new version adopts the MPICH2 library. Now FLY can be executed on all Unix systems having an MPI-2 standard library. The main data structure, is declared in a module procedure of FLY (fly_h.F90 routine). FLY creates the MPI Window object for one-sided communication for all the shared arrays, with a call like the following: CALL MPI_WIN_CREATE(POS, SIZE, REAL8, MPI_INFO_NULL, MPI_COMM_WORLD, WIN_POS, IERR) the following main window objects are created: win_pos, win_vel, win_acc: particles positions velocities and accelerations, win_pos_cell, win_mass_cell, win_quad, win_subp, win_grouping: cells positions, masses, quadrupole momenta, tree structure and grouping cells. Other windows are created for dynamic load balance and global counters. Restrictions: The program uses the leapfrog integrator schema, but could be changed by the user. Unusual features: FLY uses the MPI-2 standard: the MPICH2 library on Linux systems was adopted. To run this version of FLY the working directory must be shared among all the processors that execute FLY. Additional comments: Full documentation for the program is included in the distribution in the form of a README file, a User Guide and a Reference manuscript. Running time: IBM Linux Cluster 1350, 512 nodes with 2 processors for each node and 2 GB RAM for each processor, at Cineca, was adopted to make performance tests. Processor type: Intel Xeon Pentium IV 3.0 GHz and 512 KB cache (128 nodes have Nocona processors). Internal Network: Myricom LAN Card "C" Version and "D" Version. Operating System: Linux SuSE SLES 8. The code was compiled using the mpif90 compiler version 8.1 and with basic optimization options in order to have performances that could be useful compared with other generic clusters Processors

Avoiding Defect Nucleation during Equilibration in Molecular Dynamics Simulations with ReaxFF

DTIC Science & Technology

2015-04-01

respectively. All simulations are performed using the LAMMPS computer code.12 2 Fig. 1 a) Initial and b) final configurations of the molecular centers...Plimpton S. Fast parallel algorithms for short-range molecular dynamics. Comput J Phys. 1995;117:1–19. (Software available at http:// lammps .sandia.gov

Quantum computation with realistic magic-state factories

NASA Astrophysics Data System (ADS)

O'Gorman, Joe; Campbell, Earl T.

2017-03-01

Leading approaches to fault-tolerant quantum computation dedicate a significant portion of the hardware to computational factories that churn out high-fidelity ancillas called magic states. Consequently, efficient and realistic factory design is of paramount importance. Here we present the most detailed resource assessment to date of magic-state factories within a surface code quantum computer, along the way introducing a number of techniques. We show that the block codes of Bravyi and Haah [Phys. Rev. A 86, 052329 (2012), 10.1103/PhysRevA.86.052329] have been systematically undervalued; we track correlated errors both numerically and analytically, providing fidelity estimates without appeal to the union bound. We also introduce a subsystem code realization of these protocols with constant time and low ancilla cost. Additionally, we confirm that magic-state factories have space-time costs that scale as a constant factor of surface code costs. We find that the magic-state factory required for postclassical factoring can be as small as 6.3 million data qubits, ignoring ancilla qubits, assuming 10-4 error gates and the availability of long-range interactions.

Quantum computational universality of the Cai-Miyake-Dür-Briegel two-dimensional quantum state from Affleck-Kennedy-Lieb-Tasaki quasichains

NASA Astrophysics Data System (ADS)

Wei, Tzu-Chieh; Raussendorf, Robert; Kwek, Leong Chuan

2011-10-01

Universal quantum computation can be achieved by simply performing single-qubit measurements on a highly entangled resource state, such as cluster states. Cai, Miyake, Dür, and Briegel recently constructed a ground state of a two-dimensional quantum magnet by combining multiple Affleck-Kennedy-Lieb-Tasaki quasichains of mixed spin-3/2 and spin-1/2 entities and by mapping pairs of neighboring spin-1/2 particles to individual spin-3/2 particles [Phys. Rev. APLRAAN1050-294710.1103/PhysRevA.82.052309 82, 052309 (2010)]. They showed that this state enables universal quantum computation by single-spin measurements. Here, we give an alternative understanding of how this state gives rise to universal measurement-based quantum computation: by local operations, each quasichain can be converted to a one-dimensional cluster state and entangling gates between two neighboring logical qubits can be implemented by single-spin measurements. We further argue that a two-dimensional cluster state can be distilled from the Cai-Miyake-Dür-Briegel state.

Computing with Chaos

NASA Astrophysics Data System (ADS)

Murali, K.; Sinah, Sudeshna; Ditto, William

2004-03-01

Recently there has been a new theoretical direction in harnessing the richness of spatially extended chaotic systems, namely the exploitation of coupled chaotic elements to do flexible computations [1]. The aim of this presentation is to demonstrate the use a single chaotic element to emulate different logic gates and perform different arithmetic tasks. Additionally we demonstrate that the elements can be controlled to switch easily between the different operational roles. Such a computing unit may then allow a more dynamic computer architecture and serve as ingredients of a general-purpose device more flexible than statically wired hardware. The theoretical scheme for flexible implementation of all these fundamental logical operations utilizing low dimensional chaos [1] will be reviewed along with a specific realization of the theory in a chaotic circuit [2]. Results will also be presented from experiments done on leech neurons. [1] Sinha, S., Munakata, T. and Ditto, W.L., Phys. Rev. E 65 036216 [2] "Experimental realization of the fundamental NOR Gate using a chaotic circuit," K. Murali, Sudeshna Sinha and William L. Ditto Phys. Rev. E 68, 016205 (2003).

Nonlinear Optical Response of Polar Semiconductors in the Terahertz Range

NASA Astrophysics Data System (ADS)

Roman, Eric; Yates, Jonathan; Veithen, Marek; Vanderbilt, David; Souza, Ivo

2006-03-01

Using the Berry-phase finite-field method, we compute from first-principles the recently measured infrared (IR) dispersion of the nonlinear susceptibility (2)circ in III-V zincblende semiconductors. At far-IR (terahertz) frequencies, in addition to the purely electronic response (2)circ∞, the total (2)circ depends on three other parameters, C1, C2, and C3, describing the contributions from ionic motion. They relate to the TO Raman polarizability and the second-order displacement-induced dielectric polarization and forces, respectively. Contrary to a widely-accepted model, but in agreement with the recent experiments on GaAs, ^1 we find that the contribution from mechanical anharmonicity dominates over electrical anharmonicity. By using Richardson extrapolation to evaluate the Berry's phase in k-space by finite differences, we are able to improve the convergence of the nonlinear susceptibility from the usual O[(δk)^2] to O[(δk)^4], dramatically reducing the computational cost. T. Dekorsy, V. A. Yakovlev, W. Seidel, M. Helm, and F. Keilmann, Phys. Rev. Lett. 90, 055508 (2003). C. Flytzanis, Phys. Rev. B 6, 1264 (1972). R. Umari and A. Pasquarello, Phys. Rev. B 68, 085114 (2003).

Confirming and improving post-Newtonian and effective-one-body results from self-force computations along eccentric orbits around a Schwarzschild black hole

NASA Astrophysics Data System (ADS)

Bini, Donato; Damour, Thibault; Geralico, Andrea

2016-03-01

We analytically compute, through the six-and-a-half post-Newtonian order, the second-order-in-eccentricity piece of the Detweiler-Barack-Sago gauge-invariant redshift function for a small mass in eccentric orbit around a Schwarzschild black hole. Using the first law of mechanics for eccentric orbits [A. Le Tiec, First law of mechanics for compact binaries on eccentric orbits, Phys. Rev. D 92, 084021 (2015).] we transcribe our result into a correspondingly accurate knowledge of the second radial potential of the effective-one-body formalism [A. Buonanno and T. Damour, Effective one-body approach to general relativistic two-body dynamics, Phys. Rev. D 59, 084006 (1999).]. We compare our newly acquired analytical information to several different numerical self-force data and find good agreement, within estimated error bars. We also obtain, for the first time, independent analytical checks of the recently derived, comparable-mass fourth-post-Newtonian order dynamics [T. Damour, P. Jaranowski, and G. Schaefer, Nonlocal-in-time action for the fourth post-Newtonian conservative dynamics of two-body systems, Phys. Rev. D 89, 064058 (2014).].

Computation Through Neuronal Oscillations

NASA Astrophysics Data System (ADS)

Hepp, K.

Some of us believe that natural sciences are governed by simple and predictive general principles. This hope has not yet been fulfilled in physics for unifying gravitation and quantum mechanics. Epigenetics has shaken the monopoly of the genetic code to determine inheritance (Alberts et al., Molecular Biology of the Cell. Garland, New York, 2008). It is therefore not surprising that quantum mechanics does not explain consciousness or more generally the coherence of the brain in perception, action and cognition. In an other context, others (Tegmark, Phys Rev E 61:4194-4206, 2000) and we (Koch and Hepp, Nature 440:611-612, 2006; Koch and Hepp, Visions of Discovery: New Light on Physics, Cosmology, and Consciousness. Cambridge University Press, Cambridge, 2011) have strongly argued against the absurdity of such a claim, because consciousness is a higher brain function and not a molecular binding mechanism. Decoherence in the warm and wet brain is by many orders of magnitude too strong. Moreover, there are no efficient algorithms for neural quantum computations. However, the controversy over classical and quantum consciousness will probably never be resolved (see e.g. Hepp, J Math Phys 53:095222, 2012; Hameroff and Penrose, Phys Life Rev 11:39-78, 2013).

Nonlinear 3D MHD verification study: SpeCyl and PIXIE3D codes for RFP and Tokamak plasmas

NASA Astrophysics Data System (ADS)

Bonfiglio, D.; Cappello, S.; Chacon, L.

2010-11-01

A strong emphasis is presently placed in the fusion community on reaching predictive capability of computational models. An essential requirement of such endeavor is the process of assessing the mathematical correctness of computational tools, termed verification [1]. We present here a successful nonlinear cross-benchmark verification study between the 3D nonlinear MHD codes SpeCyl [2] and PIXIE3D [3]. Excellent quantitative agreement is obtained in both 2D and 3D nonlinear visco-resistive dynamics for reversed-field pinch (RFP) and tokamak configurations [4]. RFP dynamics, in particular, lends itself as an ideal non trivial test-bed for 3D nonlinear verification. Perspectives for future application of the fully-implicit parallel code PIXIE3D to RFP physics, in particular to address open issues on RFP helical self-organization, will be provided. [4pt] [1] M. Greenwald, Phys. Plasmas 17, 058101 (2010) [0pt] [2] S. Cappello and D. Biskamp, Nucl. Fusion 36, 571 (1996) [0pt] [3] L. Chac'on, Phys. Plasmas 15, 056103 (2008) [0pt] [4] D. Bonfiglio, L. Chac'on and S. Cappello, Phys. Plasmas 17 (2010)

Test-retest reliability and comparability of paper and computer questionnaires for the Finnish version of the Tampa Scale of Kinesiophobia.

PubMed

Koho, P; Aho, S; Kautiainen, H; Pohjolainen, T; Hurri, H

2014-12-01

To estimate the internal consistency, test-retest reliability and comparability of paper and computer versions of the Finnish version of the Tampa Scale of Kinesiophobia (TSK-FIN) among patients with chronic pain. In addition, patients' personal experiences of completing both versions of the TSK-FIN and preferences between these two methods of data collection were studied. Test-retest reliability study. Paper and computer versions of the TSK-FIN were completed twice on two consecutive days. The sample comprised 94 consecutive patients with chronic musculoskeletal pain participating in a pain management or individual rehabilitation programme. The group rehabilitation design consisted of physical and functional exercises, evaluation of the social situation, psychological assessment of pain-related stress factors, and personal pain management training in order to regain overall function and mitigate the inconvenience of pain and fear-avoidance behaviour. The mean TSK-FIN score was 37.1 [standard deviation (SD) 8.1] for the computer version and 35.3 (SD 7.9) for the paper version. The mean difference between the two versions was 1.9 (95% confidence interval 0.8 to 2.9). Test-retest reliability was 0.89 for the paper version and 0.88 for the computer version. Internal consistency was considered to be good for both versions. The intraclass correlation coefficient for comparability was 0.77 (95% confidence interval 0.66 to 0.85), indicating substantial reliability between the two methods. Both versions of the TSK-FIN demonstrated substantial intertest reliability, good test-retest reliability, good internal consistency and acceptable limits of agreement, suggesting their suitability for clinical use. However, subjects tended to score higher when using the computer version. As such, in an ideal situation, data should be collected in a similar manner throughout the course of rehabilitation or clinical research. Copyright © 2014 Chartered Society of Physiotherapy. Published by Elsevier Ltd. All rights reserved.

Efficient self-consistency for magnetic tight binding

NASA Astrophysics Data System (ADS)

Soin, Preetma; Horsfield, A. P.; Nguyen-Manh, D.

2011-06-01

Tight binding can be extended to magnetic systems by including an exchange interaction on an atomic site that favours net spin polarisation. We have used a published model, extended to include long-ranged Coulomb interactions, to study defects in iron. We have found that achieving self-consistency using conventional techniques was either unstable or very slow. By formulating the problem of achieving charge and spin self-consistency as a search for stationary points of a Harris-Foulkes functional, extended to include spin, we have derived a much more efficient scheme based on a Newton-Raphson procedure. We demonstrate the capabilities of our method by looking at vacancies and self-interstitials in iron. Self-consistency can indeed be achieved in a more efficient and stable manner, but care needs to be taken to manage this. The algorithm is implemented in the code PLATO. Program summaryProgram title:PLATO Catalogue identifier: AEFC_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEFC_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 228 747 No. of bytes in distributed program, including test data, etc.: 1 880 369 Distribution format: tar.gz Programming language: C and PERL Computer: Apple Macintosh, PC, Unix machines Operating system: Unix, Linux, Mac OS X, Windows XP Has the code been vectorised or parallelised?: Yes. Up to 256 processors tested RAM: Up to 2 Gbytes per processor Classification: 7.3 External routines: LAPACK, BLAS and optionally ScaLAPACK, BLACS, PBLAS, FFTW Catalogue identifier of previous version: AEFC_v1_0 Journal reference of previous version: Comput. Phys. Comm. 180 (2009) 2616 Does the new version supersede the previous version?: Yes Nature of problem: Achieving charge and spin self-consistency in magnetic tight binding can be very difficult. Our existing schemes failed altogether, or were very slow. Solution method: A new scheme for achieving self-consistency in orthogonal tight binding has been introduced that explicitly evaluates the first and second derivatives of the energy with respect to input charge and spin, and then uses these to search for stationary values of the energy. Reasons for new version: Bug fixes and new functionality. Summary of revisions: New charge and spin mixing scheme for orthogonal tight binding. Numerous small bug fixes. Restrictions: The new mixing scheme scales poorly with system size. In particular the memory usage scales as number of atoms to the power 4. It is restricted to systems with about 200 atoms or less. Running time: Test cases will run in a few minutes, large calculations may run for several days.

Orbital-selective Mott phases of a one-dimensional three-orbital Hubbard model studied using computational techniques

DOE PAGES

Liu, Guangkun; Kaushal, Nitin; Liu, Shaozhi; ...

2016-06-24

A recently introduced one-dimensional three-orbital Hubbard model displays orbital-selective Mott phases with exotic spin arrangements such as spin block states [J. Rincón et al., Phys. Rev. Lett. 112, 106405 (2014)]. In this paper we show that the constrained-path quantum Monte Carlo (CPQMC) technique can accurately reproduce the phase diagram of this multiorbital one-dimensional model, paving the way to future CPQMC studies in systems with more challenging geometries, such as ladders and planes. The success of this approach relies on using the Hartree-Fock technique to prepare the trial states needed in CPQMC. In addition, we study a simplified version of themore » model where the pair-hopping term is neglected and the Hund coupling is restricted to its Ising component. The corresponding phase diagrams are shown to be only mildly affected by the absence of these technically difficult-to-implement terms. This is confirmed by additional density matrix renormalization group and determinant quantum Monte Carlo calculations carried out for the same simplified model, with the latter displaying only mild fermion sign problems. Lastly, we conclude that these methods are able to capture quantitatively the rich physics of the several orbital-selective Mott phases (OSMP) displayed by this model, thus enabling computational studies of the OSMP regime in higher dimensions, beyond static or dynamic mean-field approximations.« less

Accuracy of the microcanonical Lanczos method to compute real-frequency dynamical spectral functions of quantum models at finite temperatures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Okamoto, Satoshi; Alvarez, Gonzalo; Dagotto, Elbio

We examine the accuracy of the microcanonical Lanczos method (MCLM) developed by Long et al. [Phys. Rev. B 68, 235106 (2003)] to compute dynamical spectral functions of interacting quantum models at finite temperatures. The MCLM is based on the microcanonical ensemble, which becomes exact in the thermodynamic limit. To apply the microcanonical ensemble at a fixed temperature, one has to find energy eigenstates with the energy eigenvalue corresponding to the internal energy in the canonical ensemble. Here in this paper, we propose to use thermal pure quantum state methods by Sugiura and Shimizu [Phys. Rev. Lett. 111, 010401 (2013)] tomore » obtain the internal energy. After obtaining the energy eigenstates using the Lanczos diagonalization method, dynamical quantities are computed via a continued fraction expansion, a standard procedure for Lanczos-based numerical methods. Using one-dimensional antiferromagnetic Heisenberg chains with S = 1/2, we demonstrate that the proposed procedure is reasonably accurate, even for relatively small systems.« less

Accuracy of the microcanonical Lanczos method to compute real-frequency dynamical spectral functions of quantum models at finite temperatures

DOE PAGES

Okamoto, Satoshi; Alvarez, Gonzalo; Dagotto, Elbio; ...

2018-04-20

We examine the accuracy of the microcanonical Lanczos method (MCLM) developed by Long et al. [Phys. Rev. B 68, 235106 (2003)] to compute dynamical spectral functions of interacting quantum models at finite temperatures. The MCLM is based on the microcanonical ensemble, which becomes exact in the thermodynamic limit. To apply the microcanonical ensemble at a fixed temperature, one has to find energy eigenstates with the energy eigenvalue corresponding to the internal energy in the canonical ensemble. Here in this paper, we propose to use thermal pure quantum state methods by Sugiura and Shimizu [Phys. Rev. Lett. 111, 010401 (2013)] tomore » obtain the internal energy. After obtaining the energy eigenstates using the Lanczos diagonalization method, dynamical quantities are computed via a continued fraction expansion, a standard procedure for Lanczos-based numerical methods. Using one-dimensional antiferromagnetic Heisenberg chains with S = 1/2, we demonstrate that the proposed procedure is reasonably accurate, even for relatively small systems.« less

Improvements to Busquet's Non LTE algorithm in NRL's Hydro code

NASA Astrophysics Data System (ADS)

Klapisch, M.; Colombant, D.

1996-11-01

Implementation of the Non LTE model RADIOM (M. Busquet, Phys. Fluids B, 5, 4191 (1993)) in NRL's RAD2D Hydro code in conservative form was reported previously(M. Klapisch et al., Bull. Am. Phys. Soc., 40, 1806 (1995)).While the results were satisfactory, the algorithm was slow and not always converging. We describe here modifications that address the latter two shortcomings. This method is quicker and more stable than the original. It also gives information about the validity of the fitting. It turns out that the number and distribution of groups in the multigroup diffusion opacity tables - a basis for the computation of radiation effects in the ionization balance in RADIOM- has a large influence on the robustness of the algorithm. These modifications give insight about the algorithm, and allow to check that the obtained average charge state is the true average. In addition, code optimization resulted in greatly reduced computing time: The ratio of Non LTE to LTE computing times being now between 1.5 and 2.

A Logical Analysis of Quantum Voting Protocols

NASA Astrophysics Data System (ADS)

Rad, Soroush Rafiee; Shirinkalam, Elahe; Smets, Sonja

2017-12-01

In this paper we provide a logical analysis of the Quantum Voting Protocol for Anonymous Surveying as developed by Horoshko and Kilin in (Phys. Lett. A 375, 1172-1175 2011). In particular we make use of the probabilistic logic of quantum programs as developed in (Int. J. Theor. Phys. 53, 3628-3647 2014) to provide a formal specification of the protocol and to derive its correctness. Our analysis is part of a wider program on the application of quantum logics to the formal verification of protocols in quantum communication and quantum computation.

Fluid equations in the presence of electron cyclotron current drive

NASA Astrophysics Data System (ADS)

Jenkins, Thomas G.; Kruger, Scott E.

2012-12-01

Two-fluid equations, which include the physics imparted by an externally applied radiofrequency source near electron cyclotron resonance, are derived in their extended magnetohydrodynamic forms using the formalism of Hegna and Callen [Phys. Plasmas 16, 112501 (2009)]. The equations are compatible with the closed fluid/drift-kinetic model developed by Ramos [Phys. Plasmas 17, 082502 (2010); 18, 102506 (2011)] for fusion-relevant regimes with low collisionality and slow dynamics, and they facilitate the development of advanced computational models for electron cyclotron current drive-induced suppression of neoclassical tearing modes.

Fluid equations in the presence of electron cyclotron current drive

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jenkins, Thomas G.; Kruger, Scott E.

Two-fluid equations, which include the physics imparted by an externally applied radiofrequency source near electron cyclotron resonance, are derived in their extended magnetohydrodynamic forms using the formalism of Hegna and Callen [Phys. Plasmas 16, 112501 (2009)]. The equations are compatible with the closed fluid/drift-kinetic model developed by Ramos [Phys. Plasmas 17, 082502 (2010); 18, 102506 (2011)] for fusion-relevant regimes with low collisionality and slow dynamics, and they facilitate the development of advanced computational models for electron cyclotron current drive-induced suppression of neoclassical tearing modes.

Local electron tomography using angular variations of surface tangents: Stomo version 2

NASA Astrophysics Data System (ADS)

Petersen, T. C.; Ringer, S. P.

2012-03-01

In a recent publication, we investigated the prospect of measuring the outer three-dimensional (3D) shapes of nano-scale atom probe specimens from tilt-series of images collected in the transmission electron microscope. For this purpose alone, an algorithm and simplified reconstruction theory were developed to circumvent issues that arise in commercial "back-projection" computations in this context. In our approach, we give up the difficult task of computing the complete 3D continuum structure and instead seek only the 3D morphology of internal and external scattering interfaces. These interfaces can be described as embedded 2D surfaces projected onto each image in a tilt series. Curves and other features in the images are interpreted as inscribed sets of tangent lines, which intersect the scattering interfaces at unknown locations along the direction of the incident electron beam. Smooth angular variations of the tangent line abscissa are used to compute the surface tangent intersections and hence the 3D morphology as a "point cloud". We have published the explicit details of our alternative algorithm along with the source code entitled "stomo_version_1". For this work, we have further modified the code to efficiently handle rectangular image sets, perform much faster tangent-line "edge detection" and smoother tilt-axis image alignment using simple bi-linear interpolation. We have also adapted the algorithm to detect tangent lines as "ridges", based upon 2nd order partial derivatives of the image intensity; the magnitude and orientation of which is described by a Hessian matrix. Ridges are more appropriate descriptors for tangent-line curves in phase contrast images outlined by Fresnel fringes or absorption contrast data from fine-scale objects. Improved accuracy, efficiency and speed for "stomo_version_2" is demonstrated in this paper using both high resolution electron tomography data of a nano-sized atom probe tip and simulated absorption-contrast images. Program summaryProgram title: STOMO version 2 Catalogue identifier: AEFS_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEFS_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 2854 No. of bytes in distributed program, including test data, etc.: 23 559 Distribution format: tar.gz Programming language: C/C++ Computer: PC Operating system: Windows XP RAM: Scales as the product of experimental image dimensions multiplied by the number of points chosen by the user in polynomial fitting. Typical runs require between 50 Mb and 100 Mb of RAM. Supplementary material: Sample output files, for the test run provided, are available. Classification: 7.4, 14 Catalogue identifier of previous version: AEFS_v1_0 Journal reference of previous version: Comput. Phys. Comm. 181 (2010) 676 Does the new version supersede the previous version?: Yes Nature of problem: A local electron tomography algorithm of specimens for which conventional back projection may fail and or data for which there is a limited angular range (which would otherwise cause significant 'missing-wedge' artefacts). The algorithm does not solve the tomography back projection problem but rather locally reconstructs the 3D morphology of surfaces defined by varied scattering densities. Solution method: Local reconstruction is effected using image-analysis edge and ridge detection computations on experimental tilt series to measure smooth angular variations of surface tangent-line intersections, which generate point clouds decorating the embedded and or external scattering surfaces of a specimen. Reasons for new version: The new version was coded to cater for rectangular images in experimental tilt-series, ensure smoother image rotations, provide ridge detection (suitable for sensing phase-contrast Fresnel fringes and other fine-scale structures), faster/larger kernel edge detection and also greatly reduce RAM usage. Specimen surface normals are also explicitly computed from tangent-line and edge intersections, providing new information for potential use in point cloud rendering. Hysteresis thresholding implemented in the version 1 edge-detection algorithm provided only sparse edge-linking. Version 2 now implements edge tracking using recursion to fully link the edges during hysteresis thresholding. Furthermore in version 1 the minimum number of fitted polynomial points (specified in the input file) was not correctly imposed, which has been fixed for version 2. Most of these changes increase the accuracy of 3d morphology surface-tomography reconstructions by facilitating the use of more/finer tilt angles and experimental images of increased spatial-resolution. The ridge detection was incorporated to specifically improve the reconstruction of internal specimen morphology. Summary of revisions: Included Hessian() function to compute 2nd order spatial derivatives of image intensities (operates in the same fashion as the previous and existing Sobel() function). Changed convolve_Gaussian() function to alternatively use successive 1D convolutions (rather than cumbersome 2D summations implemented in version 1), resulting in a large increase in computational speed without any loss in accuracy. The convolution kernel size was hence widened to three times the full width half maximum of the Gaussian filter to improve scale-space selection accuracy. A ridge detection option was included to compute edge maps sensitive to ridges, rather than edges, using elements from a Hessian matrix; the eigenvalues of which were used to define ridge direction for Canny-type hysteresis thresholding. Function edge_detect_Canny() was also altered to pass the gradient-direction maps (from either Hessian or Sobel based operators) in and out of scope for computation of surface normals; thereby enabling the output of both point-cloud and corresponding unstructured vector-field surface descriptors. Function rotate_imgs() was changed to incorporate basic bi-linear interpolation for improved tilt-axis alignment of the entire tilt series in exp_data.dat. Smoother and more accurate edge maps are thereby produced. Algorithm convert_point_cloud_to_tomogram() was created to output the tomogram 3d_imgs.dat in a more memory efficient manner. The function shell_sort(), adapted from numerical recipes in C, was also coded for this purpose. The new function compute_xyz() was coded to calculate point-clouds and tomogram surface normals using information from single tilt images, as opposed to the entire stack. This function is hence used iteratively throughout the reconstruction as each tilt image is analysed in succession. The new function reconstruct_local() is the heart of stomo_version_2.cpp. the main() source code in stomo_version_1.cpp has been rewritten here to process experimental images and edge maps one at a time, using a buffered 3d array of dimensions dictated solely by the number of tilt images required for the local SVD fit of the angular variations. These changes (along with similar iterative file writing) have been made to vastly reduce memory usage and hence allow higher spatial and angular resolution data sets to be analysed without recourse to high performance computing resources. The input file has been simplified by removing the 'slices' and 'channels' settings (used in version 1 for crude image binning), which are now equal to the respective numbers of image rows and columns. Every summation over image rows and columns has been checked to enable the analysis of rectangular images without error. For images of specimens with high aspect-ratios, such as narrow tips, these fixes allow significant reductions in computation time and memory usage. Some arrays in the source code were not appropriately zeroed in version 1, causing reconstruction artefacts in some cases. These problems have now been fixed. Fixed an if-statement to correctly impose the minimum number of fitted polynomial points, thereby reducing noise in the reconstructed data. Implemented proper edge linking in the hysteresis thresholding code for Canny edge detection. Restrictions: The input experimental tilt-series of images must be registered with respect to a common single tilt axis with known orientation and position. Running time: For high quality reconstruction, 2-5 min.

Surface Modification Engineered Assembly of Novel Quantum Dot Architectures for Advanced Applications

DTIC Science & Technology

2008-02-09

Campbell, S. Ogata, and F. Shimojo, “ Multimillion atom simulations of nanosystems on parallel computers,” in Proceedings of the International...nanomesas: multimillion -atom molecular dynamics simulations on parallel computers,” J. Appl. Phys. 94, 6762 (2003). 21. P. Vashishta, R. K. Kalia...and A. Nakano, “ Multimillion atom molecular dynamics simulations of nanoparticles on parallel computers,” Journal of Nanoparticle Research 5, 119-135

Arlequin suite ver 3.5: a new series of programs to perform population genetics analyses under Linux and Windows.

PubMed

Excoffier, Laurent; Lischer, Heidi E L

2010-05-01

We present here a new version of the Arlequin program available under three different forms: a Windows graphical version (Winarl35), a console version of Arlequin (arlecore), and a specific console version to compute summary statistics (arlsumstat). The command-line versions run under both Linux and Windows. The main innovations of the new version include enhanced outputs in XML format, the possibility to embed graphics displaying computation results directly into output files, and the implementation of a new method to detect loci under selection from genome scans. Command-line versions are designed to handle large series of files, and arlsumstat can be used to generate summary statistics from simulated data sets within an Approximate Bayesian Computation framework. © 2010 Blackwell Publishing Ltd.

CRITIC2: A program for real-space analysis of quantum chemical interactions in solids

NASA Astrophysics Data System (ADS)

Otero-de-la-Roza, A.; Johnson, Erin R.; Luaña, Víctor

2014-03-01

We present CRITIC2, a program for the analysis of quantum-mechanical atomic and molecular interactions in periodic solids. This code, a greatly improved version of the previous CRITIC program (Otero-de-la Roza et al., 2009), can: (i) find critical points of the electron density and related scalar fields such as the electron localization function (ELF), Laplacian, … (ii) integrate atomic properties in the framework of Bader’s Atoms-in-Molecules theory (QTAIM), (iii) visualize non-covalent interactions in crystals using the non-covalent interactions (NCI) index, (iv) generate relevant graphical representations including lines, planes, gradient paths, contour plots, atomic basins, … and (v) perform transformations between file formats describing scalar fields and crystal structures. CRITIC2 can interface with the output produced by a variety of electronic structure programs including WIEN2k, elk, PI, abinit, Quantum ESPRESSO, VASP, Gaussian, and, in general, any other code capable of writing the scalar field under study to a three-dimensional grid. CRITIC2 is parallelized, completely documented (including illustrative test cases) and publicly available under the GNU General Public License. Catalogue identifier: AECB_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AECB_v2_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: yes No. of lines in distributed program, including test data, etc.: 11686949 No. of bytes in distributed program, including test data, etc.: 337020731 Distribution format: tar.gz Programming language: Fortran 77 and 90. Computer: Workstations. Operating system: Unix, GNU/Linux. Has the code been vectorized or parallelized?: Shared-memory parallelization can be used for most tasks. Classification: 7.3. Catalogue identifier of previous version: AECB_v1_0 Journal reference of previous version: Comput. Phys. Comm. 180 (2009) 157 Nature of problem: Analysis of quantum-chemical interactions in periodic solids by means of atoms-in-molecules and related formalisms. Solution method: Critical point search using Newton’s algorithm, atomic basin integration using bisection, qtree and grid-based algorithms, diverse graphical representations and computation of the non-covalent interactions index on a three-dimensional grid. Additional comments: !!!!! The distribution file for this program is over 330 Mbytes and therefore is not delivered directly when download or Email is requested. Instead a html file giving details of how the program can be obtained is sent. !!!!! Running time: Variable, depending on the crystal and the source of the underlying scalar field.

Microscopic calculations of heavy-residue formation in quasielastic and deep-inelastic collisions below the Fermi energy.

NASA Astrophysics Data System (ADS)

Souliotis, G. A.; Shetty, D. V.; Galanopoulos, S.; Yennello, S. J.

2007-10-01

During the last several years we have undertaken a systematic study of heavy residues formed in quasi-elastic and deep- inelastic collisions near and below the Fermi energy [1,2]. Presently, we are exploring the possibility of extracting information on the dynamics by comparing our heavy residue data to calculations using microscopic models based on the quantum molecular dynamics approach (QMD). We have performed detailed calculations of QMD type using the recent version of the constrained molecular dynamics code CoMD of M. Papa [3]. CoMD is especially designed for reactions near the Fermi energy. It implements an effective interaction with a nuclear-matter compressibility of K=200 (soft EOS) with several forms of the density dependence of the nucleon-nucleon symmetry potential. CoMD imposes a constraint in the phase space occupation for each nucleon, thus restoring the Pauli principle at each time step of the collision. Results of the calculations and comparisons with our residue data will be presented and discussed in detail. [1] G.A. Souliotis et al., Phys. Rev. Lett. 91, 022701 (2003); Nucl. Instrum. Methods B 204 166 (2003). [2] G.A. Souliotis et al., Phys. Lett. B 588, 35 (2004). [3] M. Papa et al., Phys. Rev. C 64, 024612 (2001).

Non-linear gyrokinetic simulations of microturbulence in TCV electron internal transport barriers

NASA Astrophysics Data System (ADS)

Lapillonne, X.; Brunner, S.; Sauter, O.; Villard, L.; Fable, E.; Görler, T.; Jenko, F.; Merz, F.

2011-05-01

Using the local (flux-tube) version of the Eulerian code GENE (Jenko et al 2000 Phys. Plasmas 7 1904), gyrokinetic simulations of microturbulence were carried out considering parameters relevant to electron-internal transport barriers (e-ITBs) in the TCV tokamak (Sauter et al 2005 Phys. Rev. Lett. 94 105002), generated under conditions of low or negative shear. For typical density and temperature gradients measured in such barriers, the corresponding simulated fluctuation spectra appears to simultaneously contain longer wavelength trapped electron modes (TEMs, for typically k⊥ρi < 0.5, k⊥ being the characteristic perpendicular wavenumber and ρi the ion Larmor radius) and shorter wavelength ion temperature gradient modes (ITG, k⊥ρi > 0.5). The contributions to the electron particle flux from these two types of modes are, respectively, outward/inward and may cancel each other for experimentally realistic gradients. This mechanism may partly explain the feasibility of e-ITBs. The non-linear simulation results confirm the predictions of a previously developed quasi-linear model (Fable et al 2010 Plasma Phys. Control. Fusion 52 015007), namely that the stationary condition of zero particle flux is obtained through the competitive contributions of ITG and TEM. A quantitative comparison of the electron heat flux with experimental estimates is presented as well.

A new version of the CADNA library for estimating round-off error propagation in Fortran programs

NASA Astrophysics Data System (ADS)

Jézéquel, Fabienne; Chesneaux, Jean-Marie; Lamotte, Jean-Luc

2010-11-01

The CADNA library enables one to estimate, using a probabilistic approach, round-off error propagation in any simulation program. CADNA provides new numerical types, the so-called stochastic types, on which round-off errors can be estimated. Furthermore CADNA contains the definition of arithmetic and relational operators which are overloaded for stochastic variables and the definition of mathematical functions which can be used with stochastic arguments. On 64-bit processors, depending on the rounding mode chosen, the mathematical library associated with the GNU Fortran compiler may provide incorrect results or generate severe bugs. Therefore the CADNA library has been improved to enable the numerical validation of programs on 64-bit processors. New version program summaryProgram title: CADNA Catalogue identifier: AEAT_v1_1 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEAT_v1_1.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 28 488 No. of bytes in distributed program, including test data, etc.: 463 778 Distribution format: tar.gz Programming language: Fortran NOTE: A C++ version of this program is available in the Library as AEGQ_v1_0 Computer: PC running LINUX with an i686 or an ia64 processor, UNIX workstations including SUN, IBM Operating system: LINUX, UNIX Classification: 6.5 Catalogue identifier of previous version: AEAT_v1_0 Journal reference of previous version: Comput. Phys. Commun. 178 (2008) 933 Does the new version supersede the previous version?: Yes Nature of problem: A simulation program which uses floating-point arithmetic generates round-off errors, due to the rounding performed at each assignment and at each arithmetic operation. Round-off error propagation may invalidate the result of a program. The CADNA library enables one to estimate round-off error propagation in any simulation program and to detect all numerical instabilities that may occur at run time. Solution method: The CADNA library [1-3] implements Discrete Stochastic Arithmetic [4,5] which is based on a probabilistic model of round-off errors. The program is run several times with a random rounding mode generating different results each time. From this set of results, CADNA estimates the number of exact significant digits in the result that would have been computed with standard floating-point arithmetic. Reasons for new version: On 64-bit processors, the mathematical library associated with the GNU Fortran compiler may provide incorrect results or generate severe bugs with rounding towards -∞ and +∞, which the random rounding mode is based on. Therefore a particular definition of mathematical functions for stochastic arguments has been included in the CADNA library to enable its use with the GNU Fortran compiler on 64-bit processors. Summary of revisions: If CADNA is used on a 64-bit processor with the GNU Fortran compiler, mathematical functions are computed with rounding to the nearest, otherwise they are computed with the random rounding mode. It must be pointed out that the knowledge of the accuracy of the stochastic argument of a mathematical function is never lost. Restrictions: CADNA requires a Fortran 90 (or newer) compiler. In the program to be linked with the CADNA library, round-off errors on complex variables cannot be estimated. Furthermore array functions such as product or sum must not be used. Only the arithmetic operators and the abs, min, max and sqrt functions can be used for arrays. Additional comments: In the library archive, users are advised to read the INSTALL file first. The doc directory contains a user guide named ug.cadna.pdf which shows how to control the numerical accuracy of a program using CADNA, provides installation instructions and describes test runs. The source code, which is located in the src directory, consists of one assembly language file (cadna_rounding.s) and eighteen Fortran language files. cadna_rounding.s is a symbolic link to the assembly file corresponding to the processor and the Fortran compiler used. This assembly file contains routines which are frequently called in the CADNA Fortran files to change the rounding mode. The Fortran language files contain the definition of the stochastic types on which the control of accuracy can be performed, CADNA specific functions (for instance to enable or disable the detection of numerical instabilities), the definition of arithmetic and relational operators which are overloaded for stochastic variables and the definition of mathematical functions which can be used with stochastic arguments. The examples directory contains seven test runs which illustrate the use of the CADNA library and the benefits of Discrete Stochastic Arithmetic. Running time: The version of a code which uses CADNA runs at least three times slower than its floating-point version. This cost depends on the computer architecture and can be higher if the detection of numerical instabilities is enabled. In this case, the cost may be related to the number of instabilities detected.

Exploring Physics with Computer Animation and PhysGL

NASA Astrophysics Data System (ADS)

Bensky, T. J.

2016-10-01

This book shows how the web-based PhysGL programming environment (http://physgl.org) can be used to teach and learn elementary mechanics (physics) using simple coding exercises. The book's theme is that the lessons encountered in such a course can be used to generate physics-based animations, providing students with compelling and self-made visuals to aid their learning. Topics presented are parallel to those found in a traditional physics text, making for straightforward integration into a typical lecture-based physics course. Users will appreciate the ease at which compelling OpenGL-based graphics and animations can be produced using PhysGL, as well as its clean, simple language constructs. The author argues that coding should be a standard part of lower-division STEM courses, and provides many anecdotal experiences and observations, that include observed benefits of the coding work.

Erratum: I-Love-Q relations for gravastars and the approach to the black-hole limit [Phys. Rev. D 92, 124030 (2015)

NASA Astrophysics Data System (ADS)

Pani, Paolo

2017-02-01

We point out two mistakes which affect the computation of the moment of inertia and of the tidal Love number in the original paper. Both mistakes have been corrected in Ref. [1] and the correct tidal Love number agrees with the recent computation of Ref. [2].

Generalized seniority on a deformed single-particle basis

NASA Astrophysics Data System (ADS)

Jia, L. Y.

2017-09-01

Recently, I proposed a fast computing scheme for generalized seniority on a spherical single-particle basis [J. Phys. G: Nucl. Part. Phys. 42, 115105 (2015), 10.1088/0954-3899/42/11/115105]. This work redesigns the scheme to make it applicable to deformed single-particle basis. The algorithm is applied to the rare-earth-metal nucleus 94 64 158Gd for intrinsic (body-fixed frame) neutron excitations under the low-momentum NN interaction Vlow -k. By allowing as many as four broken pairs, I compute the lowest 300 intrinsic states of several multipolarities. These states converge well to the exact ones, showing generalized seniority is very effective in truncating the deformed shell model. Under realistic interactions, the picture remains approximately valid: The ground state is a coherent pair condensate and the pairs gradually break up as excitation energy increases.

Publisher's Note: Proton elastic form factor ratios to Q2=3.5GeV2 by polarization transfer [Phys. Rev. C 71, 055202 (2005)

NASA Astrophysics Data System (ADS)

Punjabi, V.; Perdrisat, C. F.; Aniol, K. A.; Baker, F. T.; Berthot, J.; Bertin, P. Y.; Bertozzi, W.; Besson, A.; Bimbot, L.; Boeglin, W. U.; Brash, E. J.; Brown, D.; Calarco, J. R.; Cardman, L. S.; Chai, Z.; Chang, C.-C.; Chen, J.-P.; Chudakov, E.; Churchwell, S.; Cisbani, E.; Dale, D. S.; Leo, R. De; Deur, A.; Diederich, B.; Domingo, J. J.; Epstein, M. B.; Ewell, L. A.; Fissum, K. G.; Fleck, A.; Fonvieille, H.; Frullani, S.; Gao, J.; Garibaldi, F.; Gasparian, A.; Gerstner, G.; Gilad, S.; Gilman, R.; Glamazdin, A.; Glashausser, C.; Gomez, J.; Gorbenko, V.; Green, A.; Hansen, J.-O.; Howell, C. R.; Huber, G. M.; Iodice, M.; Jager, C. W.; Jaminion, S.; Jiang, X.; Jones, M. K.; Kahl, W.; Kelly, J. J.; Khayat, M.; Kramer, L. H.; Kumbartzki, G.; Kuss, M.; Lakuriki, E.; Laveissière, G.; Lerose, J. J.; Liang, M.; Lindgren, R. A.; Liyanage, N.; Lolos, G. J.; Macri, R.; Madey, R.; Malov, S.; Margaziotis, D. J.; Markowitz, P.; McCormick, K.; McIntyre, J. I.; Meer, R. L.; Michaels, R.; Milbrath, B. D.; Mougey, J. Y.; Nanda, S. K.; Offermann, E. A.; Papandreou, Z.; Pentchev, L.; Petratos, G. G.; Piskunov, N. M.; Pomatsalyuk, R. I.; Prout, D. L.; Quéméner, G.; Ransome, R. D.; Raue, B. A.; Roblin, Y.; Roche, R.; Rutledge, G.; Rutt, P. M.; Saha, A.; Saito, T.; Sarty, A. J.; Smith, T. P.; Sorokin, P.; Strauch, S.; Suleiman, R.; Takahashi, K.; Templon, J. A.; Todor, L.; Ulmer, P. E.; Urciuoli, G. M.; Vernin, P.; Vlahovic, B.; Voskanyan, H.; Wijesooriya, K.; Wojtsekhowski, B. B.; Woo, R. J.; Xiong, F.; Zainea, G. D.; Zhou, Z.-L.

2005-06-01

This paper was published online on 20 May 2005 without several of the authors’ corrections incorporated. Equation (13) has been replaced. The captions of Figs. 16 18 have also been replaced. Typographical errors on pages 4, 6, 14, 15, 18, 19, 22, and 24 have all been corrected. The paper has been corrected as of 8 June 2005. The text is correct in the printed version of the journal.

Characterizing the Attenuation of Coaxial and Rectangular Microwave-Frequency Waveguides at Cryogenic Temperatures (Open Access, Publisher’s Version)

DTIC Science & Technology

2017-05-04

Wallraff *Correspondence: philipp.kurpiers@phys.ethz.ch Department of Physics, ETH Zürich, Zürich, CH-8093, Switzerland Abstract Low- loss waveguides...and single photon levels. More specifically, we characterize the frequency-dependent loss of a range of coaxial and rectangular microwave waveguides...down to 0.005 dB/m using a resonant-cavity technique. We study the loss tangent and relative permittivity of commonly used dielectric waveguide materials

Quantum Dilogarithms and Partition q-Series

NASA Astrophysics Data System (ADS)

Kato, Akishi; Terashima, Yuji

2015-08-01

In our previous work (Kato and Terashima, Commun Math Phys. arXiv:1403.6569, 2014), we introduced the partition q-series for mutation loop γ—a loop in exchange quiver. In this paper, we show that for a certain class of mutation sequences, called reddening sequences, the graded version of partition q-series essentially coincides with the ordered product of quantum dilogarithm associated with each mutation; the partition q-series provides a state-sum description of combinatorial Donaldson-Thomas invariants introduced by Keller.

Publisher's Note: Proton elastic form factor ratios to Q{sup 2}=3.5 GeV{sup 2} by polarization transfer [Phys. Rev. C 71, 055202 (2005)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Punjabi, V.; Perdrisat, C.F.; Aniol, K.A.

2005-06-01

This paper was published online on 20 May 2005 without several of the authors' corrections incorporated. Equation (13) has been replaced. The captions of Figs. 16-18 have also been replaced. Typographical errors on pages 4, 6, 14, 15, 18, 19, 22, and 24 have all been corrected. The paper has been corrected as of 8 June 2005. The text is correct in the printed version of the journal.

One loop back reaction on power law inflation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Abramo, L.R.; Woodard, R.P.

1999-08-01

We consider quantum-mechanical corrections to a homogeneous, isotropic, and spatially flat geometry whose scale factor expands classically as a general power of the comoving time. The effects of both gravitons and the scalar inflaton are computed at one loop using the manifestly causal formalism of Schwinger [J. Math. Phys. {bold 2}, 407 (1961); {ital Particles, Sources and Fields} (Addison, Wesley, Reading, MA, 1970)] with the Feynman rules recently developed by Iliopoulos {ital et al.} [Nucl. Phys. B {bold 534}, 419 (1998)]. We find no significant effect, in marked contrast to the result obtained by Mukhanov and co-workers [Phys. Rev. Lett.more » {bold 78}, 1624 (1998); Phys. Rev. D {bold 56}, 3248 (1997)] for chaotic inflation based on a quadratic potential. By applying the canonical technique of Mukhanov and co-workers to the exponential potentials of power law inflation, we show that the two methods produce the same results, within the approximations employed, for these backgrounds. We therefore conclude that the shape of the inflaton potential can have an enormous impact on the one loop back reaction. {copyright} {ital 1999} {ital The American Physical Society}« less

Thermodynamic Theory of Spherically Trapped Coulomb Clusters

NASA Astrophysics Data System (ADS)

Wrighton, Jeffrey; Dufty, James; Bonitz, Michael; K"{A}Hlert, Hanno

2009-11-01

The radial density profile of a finite number of identical charged particles confined in a harmonic trap is computed over a wide ranges of temperatures (Coulomb coupling) and particle numbers. At low temperatures these systems form a Coulomb crystal with spherical shell structure which has been observed in ultracold trapped ions and in dusty plasmas. The shell structure is readily reproduced in simulations. However, analytical theories which used a mean field approachfootnotetext[1]C. Henning et al., Phys. Rev. E 74, 056403 (2006) or a local density approximationfootnotetext[2]C. Henning et al., Phys. Rev. E 76, 036404 (2007) have, so far, only been able to reproduce the average density profile. Here we present an approach to Coulomb correlations based on the hypernetted chain approximation with additional bridge diagrams. It is demonstrated that this model reproduces the correct shell structure within a few percent and provides the basis for a thermodynamic theory of Coulomb clusters in the strongly coupled fluid state.footnotetext[3]J. Wrighton, J.W. Dufty, H. K"ahlert and M. Bonitz, J. Phys. A 42, 214052 (2009) and Phys. Rev. E (2009) (to be submitted)

Better band gaps with asymptotically corrected local exchange potentials

NASA Astrophysics Data System (ADS)

Singh, Prashant; Harbola, Manoj K.; Hemanadhan, M.; Mookerjee, Abhijit; Johnson, D. D.

2016-02-01

We formulate a spin-polarized van Leeuwen and Baerends (vLB) correction to the local density approximation (LDA) exchange potential [R. van Leeuwen and E. J. Baerends, Phys. Rev. A 49, 2421 (1994), 10.1103/PhysRevA.49.2421] that enforces the ionization potential (IP) theorem following T. Stein et al. [Phys. Rev. Lett. 105, 266802 (2010), 10.1103/PhysRevLett.105.266802]. For electronic-structure problems, the vLB correction replicates the behavior of exact-exchange potentials, with improved scaling and well-behaved asymptotics, but with the computational cost of semilocal functionals. The vLB + IP correction produces a large improvement in the eigenvalues over those from the LDA due to correct asymptotic behavior and atomic shell structures, as shown in rare-gas, alkaline-earth, zinc-based oxides, alkali halides, sulfides, and nitrides. In half-Heusler alloys, this asymptotically corrected LDA reproduces the spin-polarized properties correctly, including magnetism and half-metallicity. We also consider finite-sized systems [e.g., ringed boron nitride (B12N12 ) and graphene (C24)] to emphasize the wide applicability of the method.

Implementation of the infinite-range exterior complex scaling to the time-dependent complete-active-space self-consistent-field method

NASA Astrophysics Data System (ADS)

Orimo, Yuki; Sato, Takeshi; Scrinzi, Armin; Ishikawa, Kenichi L.

2018-02-01

We present a numerical implementation of the infinite-range exterior complex scaling [Scrinzi, Phys. Rev. A 81, 053845 (2010), 10.1103/PhysRevA.81.053845] as an efficient absorbing boundary to the time-dependent complete-active-space self-consistent field method [Sato, Ishikawa, Březinová, Lackner, Nagele, and Burgdörfer, Phys. Rev. A 94, 023405 (2016), 10.1103/PhysRevA.94.023405] for multielectron atoms subject to an intense laser pulse. We introduce Gauss-Laguerre-Radau quadrature points to construct discrete variable representation basis functions in the last radial finite element extending to infinity. This implementation is applied to strong-field ionization and high-harmonic generation in He, Be, and Ne atoms. It efficiently prevents unphysical reflection of photoelectron wave packets at the simulation boundary, enabling accurate simulations with substantially reduced computational cost, even under significant (≈50 % ) double ionization. For the case of a simulation of high-harmonic generation from Ne, for example, 80% cost reduction is achieved, compared to a mask-function absorption boundary.

Computer versus paper--does it make any difference in test performance?

PubMed

Karay, Yassin; Schauber, Stefan K; Stosch, Christoph; Schüttpelz-Brauns, Katrin

2015-01-01

CONSTRUCT: In this study, we examine the differences in test performance between the paper-based and the computer-based version of the Berlin formative Progress Test. In this context it is the first study that allows controlling for students' prior performance. Computer-based tests make possible a more efficient examination procedure for test administration and review. Although university staff will benefit largely from computer-based tests, the question arises if computer-based tests influence students' test performance. A total of 266 German students from the 9th and 10th semester of medicine (comparable with the 4th-year North American medical school schedule) participated in the study (paper = 132, computer = 134). The allocation of the test format was conducted as a randomized matched-pair design in which students were first sorted according to their prior test results. The organizational procedure, the examination conditions, the room, and seating arrangements, as well as the order of questions and answers, were identical in both groups. The sociodemographic variables and pretest scores of both groups were comparable. The test results from the paper and computer versions did not differ. The groups remained within the allotted time, but students using the computer version (particularly the high performers) needed significantly less time to complete the test. In addition, we found significant differences in guessing behavior. Low performers using the computer version guess significantly more than low-performing students in the paper-pencil version. Participants in computer-based tests are not at a disadvantage in terms of their test results. The computer-based test required less processing time. The reason for the longer processing time when using the paper-pencil version might be due to the time needed to write the answer down, controlling for transferring the answer correctly. It is still not known why students using the computer version (particularly low-performing students) guess at a higher rate. Further studies are necessary to understand this finding.

Linearly scaling and almost Hamiltonian dielectric continuum molecular dynamics simulations through fast multipole expansions

NASA Astrophysics Data System (ADS)

Lorenzen, Konstantin; Mathias, Gerald; Tavan, Paul

2015-11-01

Hamiltonian Dielectric Solvent (HADES) is a recent method [S. Bauer et al., J. Chem. Phys. 140, 104103 (2014)] which enables atomistic Hamiltonian molecular dynamics (MD) simulations of peptides and proteins in dielectric solvent continua. Such simulations become rapidly impractical for large proteins, because the computational effort of HADES scales quadratically with the number N of atoms. If one tries to achieve linear scaling by applying a fast multipole method (FMM) to the computation of the HADES electrostatics, the Hamiltonian character (conservation of total energy, linear, and angular momenta) may get lost. Here, we show that the Hamiltonian character of HADES can be almost completely preserved, if the structure-adapted fast multipole method (SAMM) as recently redesigned by Lorenzen et al. [J. Chem. Theory Comput. 10, 3244-3259 (2014)] is suitably extended and is chosen as the FMM module. By this extension, the HADES/SAMM forces become exact gradients of the HADES/SAMM energy. Their translational and rotational invariance then guarantees (within the limits of numerical accuracy) the exact conservation of the linear and angular momenta. Also, the total energy is essentially conserved—up to residual algorithmic noise, which is caused by the periodically repeated SAMM interaction list updates. These updates entail very small temporal discontinuities of the force description, because the employed SAMM approximations represent deliberately balanced compromises between accuracy and efficiency. The energy-gradient corrected version of SAMM can also be applied, of course, to MD simulations of all-atom solvent-solute systems enclosed by periodic boundary conditions. However, as we demonstrate in passing, this choice does not offer any serious advantages.

Montage Version 3.0

NASA Technical Reports Server (NTRS)

Jacob, Joseph; Katz, Daniel; Prince, Thomas; Berriman, Graham; Good, John; Laity, Anastasia

2006-01-01

The final version (3.0) of the Montage software has been released. To recapitulate from previous NASA Tech Briefs articles about Montage: This software generates custom, science-grade mosaics of astronomical images on demand from input files that comply with the Flexible Image Transport System (FITS) standard and contain image data registered on projections that comply with the World Coordinate System (WCS) standards. This software can be executed on single-processor computers, multi-processor computers, and such networks of geographically dispersed computers as the National Science Foundation s TeraGrid or NASA s Information Power Grid. The primary advantage of running Montage in a grid environment is that computations can be done on a remote supercomputer for efficiency. Multiple computers at different sites can be used for different parts of a computation a significant advantage in cases of computations for large mosaics that demand more processor time than is available at any one site. Version 3.0 incorporates several improvements over prior versions. The most significant improvement is that this version is accessible to scientists located anywhere, through operational Web services that provide access to data from several large astronomical surveys and construct mosaics on either local workstations or remote computational grids as needed.

A fast non-Fourier method for Landau-fluid operators

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dimits, A. M., E-mail: dimits1@llnl.gov; Joseph, I.; Umansky, M. V.

An efficient and versatile non-Fourier method for the computation of Landau-fluid (LF) closure operators [Hammett and Perkins, Phys. Rev. Lett. 64, 3019 (1990)] is presented, based on an approximation by a sum of modified-Helmholtz-equation solves (SMHS) in configuration space. This method can yield fast-Fourier-like scaling of the computational time requirements and also provides a very compact data representation of these operators, even for plasmas with large spatial nonuniformity. As a result, the method can give significant savings compared with direct application of “delocalization kernels” [e.g., Schurtz et al., Phys. Plasmas 7, 4238 (2000)], both in terms of computational cost andmore » memory requirements. The method is of interest for the implementation of Landau-fluid models in situations where the spatial nonuniformity, particular geometry, or boundary conditions render a Fourier implementation difficult or impossible. Systematic procedures have been developed to optimize the resulting operators for accuracy and computational cost. The four-moment Landau-fluid model of Hammett and Perkins has been implemented in the BOUT++ code using the SMHS method for LF closure. Excellent agreement has been obtained for the one-dimensional plasma density response function between driven initial-value calculations using this BOUT++ implementation and matrix eigenvalue calculations using both Fourier and SMHS non-Fourier implementations of the LF closures. The SMHS method also forms the basis for the implementation, which has been carried out in the BOUT++ code, of the parallel and toroidal drift-resonance LF closures. The method is a key enabling tool for the extension of gyro-Landau-fluid models [e.g., Beer and Hammett, Phys. Plasmas 3, 4046 (1996)] to codes that treat regions with strong profile variation, such as the tokamak edge and scrapeoff-layer.« less

A fast non-Fourier method for Landau-fluid operatorsa)

NASA Astrophysics Data System (ADS)

Dimits, A. M.; Joseph, I.; Umansky, M. V.

2014-05-01

An efficient and versatile non-Fourier method for the computation of Landau-fluid (LF) closure operators [Hammett and Perkins, Phys. Rev. Lett. 64, 3019 (1990)] is presented, based on an approximation by a sum of modified-Helmholtz-equation solves (SMHS) in configuration space. This method can yield fast-Fourier-like scaling of the computational time requirements and also provides a very compact data representation of these operators, even for plasmas with large spatial nonuniformity. As a result, the method can give significant savings compared with direct application of "delocalization kernels" [e.g., Schurtz et al., Phys. Plasmas 7, 4238 (2000)], both in terms of computational cost and memory requirements. The method is of interest for the implementation of Landau-fluid models in situations where the spatial nonuniformity, particular geometry, or boundary conditions render a Fourier implementation difficult or impossible. Systematic procedures have been developed to optimize the resulting operators for accuracy and computational cost. The four-moment Landau-fluid model of Hammett and Perkins has been implemented in the BOUT++ code using the SMHS method for LF closure. Excellent agreement has been obtained for the one-dimensional plasma density response function between driven initial-value calculations using this BOUT++ implementation and matrix eigenvalue calculations using both Fourier and SMHS non-Fourier implementations of the LF closures. The SMHS method also forms the basis for the implementation, which has been carried out in the BOUT++ code, of the parallel and toroidal drift-resonance LF closures. The method is a key enabling tool for the extension of gyro-Landau-fluid models [e.g., Beer and Hammett, Phys. Plasmas 3, 4046 (1996)] to codes that treat regions with strong profile variation, such as the tokamak edge and scrapeoff-layer.

A finite-volume module for all-scale Earth-system modelling at ECMWF

NASA Astrophysics Data System (ADS)

Kühnlein, Christian; Malardel, Sylvie; Smolarkiewicz, Piotr

2017-04-01

We highlight recent advancements in the development of the finite-volume module (FVM) (Smolarkiewicz et al., 2016) for the IFS at ECMWF. FVM represents an alternative dynamical core that complements the operational spectral dynamical core of the IFS with new capabilities. Most notably, these include a compact-stencil finite-volume discretisation, flexible meshes, conservative non-oscillatory transport and all-scale governing equations. As a default, FVM solves the compressible Euler equations in a geospherical framework (Szmelter and Smolarkiewicz, 2010). The formulation incorporates a generalised terrain-following vertical coordinate. A hybrid computational mesh, fully unstructured in the horizontal and structured in the vertical, enables efficient global atmospheric modelling. Moreover, a centred two-time-level semi-implicit integration scheme is employed with 3D implicit treatment of acoustic, buoyant, and rotational modes. The associated 3D elliptic Helmholtz problem is solved using a preconditioned Generalised Conjugate Residual approach. The solution procedure employs the non-oscillatory finite-volume MPDATA advection scheme that is bespoke for the compressible dynamics on the hybrid mesh (Kühnlein and Smolarkiewicz, 2017). The recent progress of FVM is illustrated with results of benchmark simulations of intermediate complexity, and comparison to the operational spectral dynamical core of the IFS. C. Kühnlein, P.K. Smolarkiewicz: An unstructured-mesh finite-volume MPDATA for compressible atmospheric dynamics, J. Comput. Phys. (2017), in press. P.K. Smolarkiewicz, W. Deconinck, M. Hamrud, C. Kühnlein, G. Mozdzynski, J. Szmelter, N.P. Wedi: A finite-volume module for simulating global all-scale atmospheric flows, J. Comput. Phys. 314 (2016) 287-304. J. Szmelter, P.K. Smolarkiewicz: An edge-based unstructured mesh discretisation in geospherical framework, J. Comput. Phys. 229 (2010) 4980-4995.

Scalable algorithms for 3D extended MHD.

NASA Astrophysics Data System (ADS)

Chacon, Luis

2007-11-01

In the modeling of plasmas with extended MHD (XMHD), the challenge is to resolve long time scales while rendering the whole simulation manageable. In XMHD, this is particularly difficult because fast (dispersive) waves are supported, resulting in a very stiff set of PDEs. In explicit schemes, such stiffness results in stringent numerical stability time-step constraints, rendering them inefficient and algorithmically unscalable. In implicit schemes, it yields very ill-conditioned algebraic systems, which are difficult to invert. In this talk, we present recent theoretical and computational progress that demonstrate a scalable 3D XMHD solver (i.e., CPU ˜N, with N the number of degrees of freedom). The approach is based on Newton-Krylov methods, which are preconditioned for efficiency. The preconditioning stage admits suitable approximations without compromising the quality of the overall solution. In this work, we employ optimal (CPU ˜N) multilevel methods on a parabolized XMHD formulation, which renders the whole algorithm scalable. The (crucial) parabolization step is required to render XMHD multilevel-friendly. Algebraically, the parabolization step can be interpreted as a Schur factorization of the Jacobian matrix, thereby providing a solid foundation for the current (and future extensions of the) approach. We will build towards 3D extended MHDootnotetextL. Chac'on, Comput. Phys. Comm., 163 (3), 143-171 (2004)^,ootnotetextL. Chac'on et al., 33rd EPS Conf. Plasma Physics, Rome, Italy, 2006 by discussing earlier algorithmic breakthroughs in 2D reduced MHDootnotetextL. Chac'on et al., J. Comput. Phys. 178 (1), 15- 36 (2002) and 2D Hall MHD.ootnotetextL. Chac'on et al., J. Comput. Phys., 188 (2), 573-592 (2003)

GRILLIX: a 3D turbulence code based on the flux-coordinate independent approach

NASA Astrophysics Data System (ADS)

Stegmeir, Andreas; Coster, David; Ross, Alexander; Maj, Omar; Lackner, Karl; Poli, Emanuele

2018-03-01

The GRILLIX code is presented with which plasma turbulence/transport in various geometries can be simulated in 3D. The distinguishing feature of the code is that it is based on the flux-coordinate independent approach (FCI) (Hariri and Ottaviani 2013 Comput. Phys. Commun. 184 2419; Stegmeir et al 2016 Comput. Phys. Commun. 198 139). Cylindrical or Cartesian grids are used on which perpendicular operators are discretised via standard finite difference methods and parallel operators via a field line tracing and interpolation procedure (field line map). This offers a very high flexibility with respect to geometry, especially a separatrix with X-point(s) or a magnetic axis can be treated easily in contrast to approaches which are based on field aligned coordinates and suffer from coordinate singularities. Aiming finally for simulation of edge and scrape-off layer (SOL) turbulence, an isothermal electrostatic drift-reduced Braginskii model (Zeiler et al 1997 Phys. Plasmas 4 2134) has been implemented in GRILLIX. We present the numerical approach, which is based on a toroidally staggered formulation of the FCI, we show verification of the code with the method of manufactured solutions and show a benchmark based on a TORPEX blob experiment, previously performed by several edge/SOL codes (Riva et al 2016 Plasma Phys. Control. Fusion 58 044005). Examples for slab, circular, limiter and diverted geometry are presented. Finally, the results show that the FCI approach in general and GRILLIX in particular are viable approaches in order to tackle simulation of edge/SOL turbulence in diverted geometry.

FFT-split-operator code for solving the Dirac equation in 2+1 dimensions

NASA Astrophysics Data System (ADS)

Mocken, Guido R.; Keitel, Christoph H.

2008-06-01

The main part of the code presented in this work represents an implementation of the split-operator method [J.A. Fleck, J.R. Morris, M.D. Feit, Appl. Phys. 10 (1976) 129-160; R. Heather, Comput. Phys. Comm. 63 (1991) 446] for calculating the time-evolution of Dirac wave functions. It allows to study the dynamics of electronic Dirac wave packets under the influence of any number of laser pulses and its interaction with any number of charged ion potentials. The initial wave function can be either a free Gaussian wave packet or an arbitrary discretized spinor function that is loaded from a file provided by the user. The latter option includes Dirac bound state wave functions. The code itself contains the necessary tools for constructing such wave functions for a single-electron ion. With the help of self-adaptive numerical grids, we are able to study the electron dynamics for various problems in 2+1 dimensions at high spatial and temporal resolutions that are otherwise unachievable. Along with the position and momentum space probability density distributions, various physical observables, such as the expectation values of position and momentum, can be recorded in a time-dependent way. The electromagnetic spectrum that is emitted by the evolving particle can also be calculated with this code. Finally, for planning and comparison purposes, both the time-evolution and the emission spectrum can also be treated in an entirely classical relativistic way. Besides the implementation of the above-mentioned algorithms, the program also contains a large C++ class library to model the geometric algebra representation of spinors that we use for representing the Dirac wave function. This is why the code is called "Dirac++". Program summaryProgram title: Dirac++ or (abbreviated) d++ Catalogue identifier: AEAS_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEAS_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 474 937 No. of bytes in distributed program, including test data, etc.: 4 128 347 Distribution format: tar.gz Programming language: C++ Computer: Any, but SMP systems are preferred Operating system: Linux and MacOS X are actively supported by the current version. Earlier versions were also tested successfully on IRIX and AIX Number of processors used: Generally unlimited, but best scaling with 2-4 processors for typical problems RAM: 160 Megabytes minimum for the examples given here Classification: 2.7 External routines: FFTW Library [3,4], Gnu Scientific Library [5], bzip2, bunzip2 Nature of problem: The relativistic time evolution of wave functions according to the Dirac equation is a challenging numerical task. Especially for an electron in the presence of high intensity laser beams and/or highly charged ions, this type of problem is of considerable interest to atomic physicists. Solution method: The code employs the split-operator method [1,2], combined with fast Fourier transforms (FFT) for calculating any occurring spatial derivatives, to solve the given problem. An autocorrelation spectral method [6] is provided to generate a bound state for use as the initial wave function of further dynamical studies. Restrictions: The code in its current form is restricted to problems in two spatial dimensions. Otherwise it is only limited by CPU time and memory that one can afford to spend on a particular problem. Unusual features: The code features dynamically adapting position and momentum space grids to keep execution time and memory requirements as small as possible. It employs an object-oriented approach, and it relies on a Clifford algebra class library to represent the mathematical objects of the Dirac formalism which we employ. Besides that it includes a feature (typically called "checkpointing") which allows the resumption of an interrupted calculation. Additional comments: Along with the program's source code, we provide several sample configuration files, a pre-calculated bound state wave function, and template files for the analysis of the results with both MatLab and Igor Pro. Running time: Running time ranges from a few minutes for simple tests up to several days, even weeks for real-world physical problems that require very large grids or very small time steps. References:J.A. Fleck, J.R. Morris, M.D. Feit, Time-dependent propagation of high energy laser beams through the atmosphere, Appl. Phys. 10 (1976) 129-160. R. Heather, An asymptotic wavefunction splitting procedure for propagating spatially extended wavefunctions: Application to intense field photodissociation of H +2, Comput. Phys. Comm. 63 (1991) 446. M. Frigo, S.G. Johnson, FFTW: An adaptive software architecture for the FFT, in: Proceedings of the IEEE International Conference on Acoustics, Speech and Signal Processing, vol. 3, IEEE, 1998, pp. 1381-1384. M. Frigo, S.G. Johnson, The design and implementation of FFTW3, in: Proceedings of the IEEE, vol. 93, IEEE, 2005, pp. 216-231. URL: http://www.fftw.org/. M. Galassi, J. Davies, J. Theiler, B. Gough, G. Jungman, M. Booth, F. Rossi, GNU Scientific Library Reference Manual, second ed., Network Theory Limited, 2006. URL: http://www.gnu.org/software/gsl/. M.D. Feit, J.A. Fleck, A. Steiger, Solution of the Schrödinger equation by a spectral method, J. Comput. Phys. 47 (1982) 412-433.

Solution of the Skyrme-Hartree-Fock-Bogolyubov equations in the Cartesian deformed harmonic-oscillator basis.. (VII) HFODD (v2.49t): A new version of the program

NASA Astrophysics Data System (ADS)

Schunck, N.; Dobaczewski, J.; McDonnell, J.; Satuła, W.; Sheikh, J. A.; Staszczak, A.; Stoitsov, M.; Toivanen, P.

2012-01-01

We describe the new version (v2.49t) of the code HFODD which solves the nuclear Skyrme-Hartree-Fock (HF) or Skyrme-Hartree-Fock-Bogolyubov (HFB) problem by using the Cartesian deformed harmonic-oscillator basis. In the new version, we have implemented the following physics features: (i) the isospin mixing and projection, (ii) the finite-temperature formalism for the HFB and HF + BCS methods, (iii) the Lipkin translational energy correction method, (iv) the calculation of the shell correction. A number of specific numerical methods have also been implemented in order to deal with large-scale multi-constraint calculations and hardware limitations: (i) the two-basis method for the HFB method, (ii) the Augmented Lagrangian Method (ALM) for multi-constraint calculations, (iii) the linear constraint method based on the approximation of the RPA matrix for multi-constraint calculations, (iv) an interface with the axial and parity-conserving Skyrme-HFB code HFBTHO, (v) the mixing of the HF or HFB matrix elements instead of the HF fields. Special care has been paid to using the code on massively parallel leadership class computers. For this purpose, the following features are now available with this version: (i) the Message Passing Interface (MPI) framework, (ii) scalable input data routines, (iii) multi-threading via OpenMP pragmas, (iv) parallel diagonalization of the HFB matrix in the simplex-breaking case using the ScaLAPACK library. Finally, several little significant errors of the previous published version were corrected. New version program summaryProgram title:HFODD (v2.49t) Catalogue identifier: ADFL_v3_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADFL_v3_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public Licence v3 No. of lines in distributed program, including test data, etc.: 190 614 No. of bytes in distributed program, including test data, etc.: 985 898 Distribution format: tar.gz Programming language: FORTRAN-90 Computer: Intel Pentium-III, Intel Xeon, AMD-Athlon, AMD-Opteron, Cray XT4, Cray XT5 Operating system: UNIX, LINUX, Windows XP Has the code been vectorized or parallelized?: Yes, parallelized using MPI RAM: 10 Mwords Word size: The code is written in single-precision for the use on a 64-bit processor. The compiler option -r8 or +autodblpad (or equivalent) has to be used to promote all real and complex single-precision floating-point items to double precision when the code is used on a 32-bit machine. Classification: 17.22 Catalogue identifier of previous version: ADFL_v2_2 Journal reference of previous version: Comput. Phys. Comm. 180 (2009) 2361 External routines: The user must have access to the NAGLIB subroutine f02axe, or LAPACK subroutines zhpev, zhpevx, zheevr, or zheevd, which diagonalize complex hermitian matrices, the LAPACK subroutines dgetri and dgetrf which invert arbitrary real matrices, the LAPACK subroutines dsyevd, dsytrf and dsytri which compute eigenvalues and eigenfunctions of real symmetric matrices, the LINPACK subroutines zgedi and zgeco, which invert arbitrary complex matrices and calculate determinants, the BLAS routines dcopy, dscal, dgeem and dgemv for double-precision linear algebra and zcopy, zdscal, zgeem and zgemv for complex linear algebra, or provide another set of subroutines that can perform such tasks. The BLAS and LAPACK subroutines can be obtained from the Netlib Repository at the University of Tennessee, Knoxville: http://netlib2.cs.utk.edu/. Does the new version supersede the previous version?: Yes Nature of problem: The nuclear mean field and an analysis of its symmetries in realistic cases are the main ingredients of a description of nuclear states. Within the Local Density Approximation, or for a zero-range velocity-dependent Skyrme interaction, the nuclear mean field is local and velocity dependent. The locality allows for an effective and fast solution of the self-consistent Hartree-Fock equations, even for heavy nuclei, and for various nucleonic ( n-particle- n-hole) configurations, deformations, excitation energies, or angular momenta. Similarly, Local Density Approximation in the particle-particle channel, which is equivalent to using a zero-range interaction, allows for a simple implementation of pairing effects within the Hartree-Fock-Bogolyubov method. Solution method: The program uses the Cartesian harmonic oscillator basis to expand single-particle or single-quasiparticle wave functions of neutrons and protons interacting by means of the Skyrme effective interaction and zero-range pairing interaction. The expansion coefficients are determined by the iterative diagonalization of the mean-field Hamiltonians or Routhians which depend non-linearly on the local neutron and proton densities. Suitable constraints are used to obtain states corresponding to a given configuration, deformation or angular momentum. The method of solution has been presented in: [J. Dobaczewski, J. Dudek, Comput. Phys. Commun. 102 (1997) 166]. Reasons for new version: Version 2.49s of HFODD provides a number of new options such as the isospin mixing and projection of the Skyrme functional, the finite-temperature HF and HFB formalism and optimized methods to perform multi-constrained calculations. It is also the first version of HFODD to contain threading and parallel capabilities. Summary of revisions: Isospin mixing and projection of the HF states has been implemented. The finite-temperature formalism for the HFB equations has been implemented. The Lipkin translational energy correction method has been implemented. Calculation of the shell correction has been implemented. The two-basis method for the solution to the HFB equations has been implemented. The Augmented Lagrangian Method (ALM) for calculations with multiple constraints has been implemented. The linear constraint method based on the cranking approximation of the RPA matrix has been implemented. An interface between HFODD and the axially-symmetric and parity-conserving code HFBTHO has been implemented. The mixing of the matrix elements of the HF or HFB matrix has been implemented. A parallel interface using the MPI library has been implemented. A scalable model for reading input data has been implemented. OpenMP pragmas have been implemented in three subroutines. The diagonalization of the HFB matrix in the simplex-breaking case has been parallelized using the ScaLAPACK library. Several little significant errors of the previous published version were corrected. Running time: In serial mode, running 6 HFB iterations for 152Dy for conserved parity and signature symmetries in a full spherical basis of N=14 shells takes approximately 8 min on an AMD Opteron processor at 2.6 GHz, assuming standard BLAS and LAPACK libraries. As a rule of thumb, runtime for HFB calculations for parity and signature conserved symmetries roughly increases as N, where N is the number of full HO shells. Using custom-built optimized BLAS and LAPACK libraries (such as in the ATLAS implementation) can bring down the execution time by 60%. Using the threaded version of the code with 12 threads and threaded BLAS libraries can bring an additional factor 2 speed-up, so that the same 6 HFB iterations now take of the order of 2 min 30 s.

Improved Analytical Potentials for the a ^3Σu+ and X ^1Σg+ States of {Cs_2}

NASA Astrophysics Data System (ADS)

Baldwin, Jesse; Le Roy, Robert J.

2012-06-01

Recent studies of the collisional properties of ultracold Cs atoms have led to a renewed interest in the singlet and triplet ground-state potential energy functions of Cs_2. Coxon and Hajigeorgiou recently determined an analytic potential function for the X ^1Σ_g^+ state that accurately reproduces a large body of spectroscopic data that spanned 99.45% of the potential well. However, their potential explicitly incorporates only the three leading inverse-power terms in the long-range potential, and does not distinguish between the three asymptotes associated with the different Cs atom spin states. Similarly, Xie et al. have reported two versions of an analytic potential energy function for the a ^3Σ_u^+ state that they determined from direct potential fits to emission data that spanned 93 % of its potential energy well. However, the tail of their potential function model was not constrained to have the inverse-power-sum form required by theory. Moreover, a physically correct description of cold atom collision phenomena requires the long-range inverse-power tails of these two potentials to be identical, and they are not. Thus, these functions cannot be expected to describe cold atom collision properties correctly. The present paper describes our efforts to determine improved analytic potential energy functions for these states that have identical long-range tails, and fully represent all of the spectroscopic data used in the earlier worka,b,c as well as photoassociation data that was not considered there and experimental values of the collisional scattering lengths for the two states. J. A. Coxon and P. Hajigeorgiou, J. Chem. Phys. 132, 09105 (2010). F. Xie et al. J. Chem. Phys. 130 051102 (2009). F. Xie et al. J. Chem. Phys. 135, 024303 (2011) J. G. Danzl et al., Science, 321, 1062 (2008). C. Chin, et al., Phys. Rev. Lett. 85, 2717 (2000) P. J. Leo, C. J. Williams, and P. S. Julienne, Phys. Rev. Lett. 85, 2721 (2000)

Experimental Entanglement of Four Particles

DTIC Science & Technology

2016-09-22

operation25, and we are certainly far from this regime. However, even if such a level of fidelity were to be achieved, applications such as quantum comput ...Popescu, S. & Spiller, T. (eds) Introduction to Quantum Computation and Information (World Scientific, Singapore, 1997). 4. Pan, J.-W., Bouwmeester, D...Hagley, E. et al. Generation of Einstein-Podolsky-Rosen pairs of atoms. Phys. Rev. Lett. 79; 1–5 (1997). 11. Cirac, J. & Zoller, P. Quantum computations

Model-Driven Development for scientific computing. Computations of RHEED intensities for a disordered surface. Part I

NASA Astrophysics Data System (ADS)

Daniluk, Andrzej

2010-03-01

Scientific computing is the field of study concerned with constructing mathematical models, numerical solution techniques and with using computers to analyse and solve scientific and engineering problems. Model-Driven Development (MDD) has been proposed as a means to support the software development process through the use of a model-centric approach. This paper surveys the core MDD technology that was used to develop an application that allows computation of the RHEED intensities dynamically for a disordered surface. New version program summaryProgram title: RHEED1DProcess Catalogue identifier: ADUY_v4_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADUY_v4_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 31 971 No. of bytes in distributed program, including test data, etc.: 3 039 820 Distribution format: tar.gz Programming language: Embarcadero C++ Builder Computer: Intel Core Duo-based PC Operating system: Windows XP, Vista, 7 RAM: more than 1 GB Classification: 4.3, 7.2, 6.2, 8, 14 Catalogue identifier of previous version: ADUY_v3_0 Journal reference of previous version: Comput. Phys. Comm. 180 (2009) 2394 Does the new version supersede the previous version?: No Nature of problem: An application that implements numerical simulations should be constructed according to the CSFAR rules: clear and well-documented, simple, fast, accurate, and robust. A clearly written, externally and internally documented program is much easier to understand and modify. A simple program is much less prone to error and is more easily modified than one that is complicated. Simplicity and clarity also help make the program flexible. Making the program fast has economic benefits. It also allows flexibility because some of the features that make a program efficient can be traded off for greater accuracy. Making the program fast also has the benefit of allowing longer calculations with better resolution. The compromise between speed and accuracy has always posted one of the most troublesome challenges for the programmer. Almost all advances in numerical analysis have come about trying to reach these twin goals. Change in the basic algorithms will give greater improvements in accuracy and speed than using special numerical tricks or changing programming language. A robust program works correctly over a broad spectrum of input data. Solution method: The computational model of the program is based on the use of a dynamical diffraction theory in which the electrons are taken to be diffracted by a potential, which is periodic in the dimension perpendicular to the surface. In the case of a disordered surface we can use the proportional model of the scattering potential, in which the potential of a partially filled layer is taken to be the product of the coverage of this layer and the potential of a fully filled layer: U(θ,z)=∑ θ(t/τ)U(1,z), where U(1,z) stands for the potential for the full nth layer, and U(θ,z) the potential of the growing layer. Reasons for new version: Responding to the user feedback the RHEEDGr_09 program has been upgraded to a standard that allows carrying out computations of the RHEED intensities for a disordered surface. Also, functionality and documentation of the program have been improved. Summary of revisions:The logical structure of the Platform-Specific Model of the RHEEDGr_09 program has been modified according to the scheme showed in Fig. 1*. The class diagram in Fig. 1* is a static view of the main platform-specific elements of the RHEED1DProcess architecture. Fig. 2* provides a dynamic view by showing the creation and destruction simplistic sequence diagram for the process. Fig. 3* shows the RHEED1DProcess use case model. As can be seen in Figs. 2-3* the RHEED1DProcess has been designed as a slave process that runs as a separate thread inside each transaction generated by the master Growth09 program (see pii:S0010-4655(09)00386-5 A. Daniluk, Model-Driven Development for scientific computing. Computations of RHEED intensities for a disordered surface. Part II The RHEED1DProcess requires the user to provide the appropriate parameters for the crystal structure under investigation. These parameters are loaded from the parameters.ini file at run-time. Instructions on the preparation of the .ini files can be found in the new distribution. The RHEED1DProcess requires the user to provide the appropriate values of the layers of coverage profiles. The CoverageProfiles.dat file (generated by Growth09 master application) at run-time loads these values. The RHEED1DProcess enables carrying out one-dimensional dynamical calculations for the fcc lattice, with a two-atoms basis and fcc lattice, with one atom basis but yet the zeroth Fourier component of the scattering potential in the TRHEED1D::crystPotUg() function can be modified according to users' specific application requirements. * The figures mentioned can be downloaded, see "Supplementary material" below. Unusual features: The program is distributed in the form of main projects RHEED1DProcess.cbproj and Graph2D0x.cbproj with associated files, and should be compiled using Embarcadero RAD Studio 2010 along with Together visual-modelling platform. The program should be compiled with English/USA regional and language options. Additional comments: This version of the RHEED program is designed to run in conjunction with the GROWTH09 (ADVL_v3_0) program. It does not replace the previous, stand alone, RHEEDGR-09 (ADUY_v3_0) version. Running time: The typical running time is machine and user-parameters dependent. References:[1] OMG, Model Driven Architecture Guide Version 1.0.1, 2003.

Effects of Conjugate Gradient Methods and Step-Length Formulas on the Multiscale Full Waveform Inversion in Time Domain: Numerical Experiments

NASA Astrophysics Data System (ADS)

Liu, Youshan; Teng, Jiwen; Xu, Tao; Badal, José; Liu, Qinya; Zhou, Bing

2017-05-01

We carry out full waveform inversion (FWI) in time domain based on an alternative frequency-band selection strategy that allows us to implement the method with success. This strategy aims at decomposing the seismic data within partially overlapped frequency intervals by carrying out a concatenated treatment of the wavelet to largely avoid redundant frequency information to adapt to wavelength or wavenumber coverage. A pertinent numerical test proves the effectiveness of this strategy. Based on this strategy, we comparatively analyze the effects of update parameters for the nonlinear conjugate gradient (CG) method and step-length formulas on the multiscale FWI through several numerical tests. The investigations of up to eight versions of the nonlinear CG method with and without Gaussian white noise make clear that the HS (Hestenes and Stiefel in J Res Natl Bur Stand Sect 5:409-436, 1952), CD (Fletcher in Practical methods of optimization vol. 1: unconstrained optimization, Wiley, New York, 1987), and PRP (Polak and Ribière in Revue Francaise Informat Recherche Opertionelle, 3e Année 16:35-43, 1969; Polyak in USSR Comput Math Math Phys 9:94-112, 1969) versions are more efficient among the eight versions, while the DY (Dai and Yuan in SIAM J Optim 10:177-182, 1999) version always yields inaccurate result, because it overestimates the deeper parts of the model. The application of FWI algorithms using distinct step-length formulas, such as the direct method ( Direct), the parabolic search method ( Search), and the two-point quadratic interpolation method ( Interp), proves that the Interp is more efficient for noise-free data, while the Direct is more efficient for Gaussian white noise data. In contrast, the Search is less efficient because of its slow convergence. In general, the three step-length formulas are robust or partly insensitive to Gaussian white noise and the complexity of the model. When the initial velocity model deviates far from the real model or the data are contaminated by noise, the objective function values of the Direct and Interp are oscillating at the beginning of the inversion, whereas that of the Search decreases consistently.

Examining Equivalency of the Driver Risk Inventory Test Versions: Does It Matter Which Version I Use?

ERIC Educational Resources Information Center

Degiorgio, Lisa

2015-01-01

Equivalency of test versions is often assumed by counselors and evaluators. This study examined two versions, paper-pencil and computer based, of the Driver Risk Inventory, a DUI/DWI (driving under the influence/driving while intoxicated) risk assessment. An overview of computer-based testing and standards for equivalency is also provided. Results…

Modifying the test of understanding graphs in kinematics

NASA Astrophysics Data System (ADS)

Zavala, Genaro; Tejeda, Santa; Barniol, Pablo; Beichner, Robert J.

2017-12-01

In this article, we present several modifications to the Test of Understanding Graphs in Kinematics. The most significant changes are (i) the addition and removal of items to achieve parallelism in the objectives (dimensions) of the test, thus allowing comparisons of students' performance that were not possible with the original version, and (ii) changes to the distractors of some of the original items that represent the most frequent alternative conceptions. The final modified version (after an iterative process involving four administrations of test variations over two years) was administered to 471 students of an introductory university physics course at a large private university in Mexico. When analyzing the final modified version of the test it was found that the added items satisfied the statistical tests of difficulty, discriminatory power, and reliability; also, that the great majority of the modified distractors were effective in terms of their frequency selection and discriminatory power; and, that the final modified version of the test satisfied the reliability and discriminatory power criteria as well as the original test. Here, we also show the use of the new version of the test, presenting a new analysis of students' understanding not possible to do before with the original version of the test, specifically regarding the objectives and items that in the new version meet parallelisms. Finally, in the PhysPort project (physport.org), we present the final modified version of the test. It can be used by teachers and researchers to assess students' understanding of graphs in kinematics, as well as their learning about them.

Computing the multifractal spectrum from time series: an algorithmic approach.

PubMed

Harikrishnan, K P; Misra, R; Ambika, G; Amritkar, R E

2009-12-01

We show that the existing methods for computing the f(alpha) spectrum from a time series can be improved by using a new algorithmic scheme. The scheme relies on the basic idea that the smooth convex profile of a typical f(alpha) spectrum can be fitted with an analytic function involving a set of four independent parameters. While the standard existing schemes [P. Grassberger et al., J. Stat. Phys. 51, 135 (1988); A. Chhabra and R. V. Jensen, Phys. Rev. Lett. 62, 1327 (1989)] generally compute only an incomplete f(alpha) spectrum (usually the top portion), we show that this can be overcome by an algorithmic approach, which is automated to compute the D(q) and f(alpha) spectra from a time series for any embedding dimension. The scheme is first tested with the logistic attractor with known f(alpha) curve and subsequently applied to higher-dimensional cases. We also show that the scheme can be effectively adapted for analyzing practical time series involving noise, with examples from two widely different real world systems. Moreover, some preliminary results indicating that the set of four independent parameters may be used as diagnostic measures are also included.

Direct discontinuous Galerkin method and its variations for second order elliptic equations

DOE PAGES

Huang, Hongying; Chen, Zheng; Li, Jin; ...

2016-08-23

In this study, we study direct discontinuous Galerkin method (Liu and Yan in SIAM J Numer Anal 47(1):475–698, 2009) and its variations (Liu and Yan in Commun Comput Phys 8(3):541–564, 2010; Vidden and Yan in J Comput Math 31(6):638–662, 2013; Yan in J Sci Comput 54(2–3):663–683, 2013) for 2nd order elliptic problems. A priori error estimate under energy norm is established for all four methods. Optimal error estimate under L 2 norm is obtained for DDG method with interface correction (Liu and Yan in Commun Comput Phys 8(3):541–564, 2010) and symmetric DDG method (Vidden and Yan in J Comput Mathmore » 31(6):638–662, 2013). A series of numerical examples are carried out to illustrate the accuracy and capability of the schemes. Numerically we obtain optimal (k+1)th order convergence for DDG method with interface correction and symmetric DDG method on nonuniform and unstructured triangular meshes. An interface problem with discontinuous diffusion coefficients is investigated and optimal (k+1)th order accuracy is obtained. Peak solutions with sharp transitions are captured well. Highly oscillatory wave solutions of Helmholz equation are well resolved.« less

Direct discontinuous Galerkin method and its variations for second order elliptic equations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Huang, Hongying; Chen, Zheng; Li, Jin

In this study, we study direct discontinuous Galerkin method (Liu and Yan in SIAM J Numer Anal 47(1):475–698, 2009) and its variations (Liu and Yan in Commun Comput Phys 8(3):541–564, 2010; Vidden and Yan in J Comput Math 31(6):638–662, 2013; Yan in J Sci Comput 54(2–3):663–683, 2013) for 2nd order elliptic problems. A priori error estimate under energy norm is established for all four methods. Optimal error estimate under L 2 norm is obtained for DDG method with interface correction (Liu and Yan in Commun Comput Phys 8(3):541–564, 2010) and symmetric DDG method (Vidden and Yan in J Comput Mathmore » 31(6):638–662, 2013). A series of numerical examples are carried out to illustrate the accuracy and capability of the schemes. Numerically we obtain optimal (k+1)th order convergence for DDG method with interface correction and symmetric DDG method on nonuniform and unstructured triangular meshes. An interface problem with discontinuous diffusion coefficients is investigated and optimal (k+1)th order accuracy is obtained. Peak solutions with sharp transitions are captured well. Highly oscillatory wave solutions of Helmholz equation are well resolved.« less

Influence of external radiation on non-LTE opacities of Xe

NASA Astrophysics Data System (ADS)

Klapisch, Marcel; Busquet, Michel

2010-11-01

In Laboratory Astrophysics, where astrophysics phenomena are scaled down to the laboratory, Xenon is commonly used. In most cases, astrophysical plasmas are not dense enough to warrant LTE. However, they are surrounded by radiation fields. Extensive detailed level computations of non-LTE Xe around Te = 100eV were performed with HULLAC [1], with different radiation temperatures and/or dilution factors. Generally, the effects are very important, even with small dilution factors. [4pt] [1] M. Klapisch and M. Busquet, High Ener. Dens. Phys.5, (2009) 105-9; Bull. Am. Phys. Soc.54, (2009) 210.

Distinguishing computable mixtures of quantum states

NASA Astrophysics Data System (ADS)

Grande, Ignacio H. López; Senno, Gabriel; de la Torre, Gonzalo; Larotonda, Miguel A.; Bendersky, Ariel; Figueira, Santiago; Acín, Antonio

2018-05-01

In this article we extend results from our previous work [Bendersky et al., Phys. Rev. Lett. 116, 230402 (2016), 10.1103/PhysRevLett.116.230402] by providing a protocol to distinguish in finite time and with arbitrarily high success probability any algorithmic mixture of pure states from the maximally mixed state. Moreover, we include an experimental realization, using a modified quantum key distribution setup, where two different random sequences of pure states are prepared; these sequences are indistinguishable according to quantum mechanics, but they become distinguishable when randomness is replaced with pseudorandomness within the experimental preparation process.

Effects of finite poloidal gyroradius, shaping, and collisions on the zonal flow residuala)

NASA Astrophysics Data System (ADS)

Xiao, Yong; Catto, Peter J.; Dorland, William

2007-05-01

Zonal flow helps reduce and regulate the turbulent transport level in tokamaks. Rosenbluth and Hinton have shown that zonal flow damps to a nonvanishing residual level in collisionless [M. Rosenbluth and F. Hinton, Phys. Rev. Lett. 80, 724 (1998)] and collisional [F. Hinton and M. Rosenbluth, Plasma Phys. Control. Fusion 41, A653 (1999)] banana regime plasmas. Recent zonal flow advances are summarized including the evaluation of the effects on the zonal flow residual by plasma cross-section shaping, shorter wavelengths including those less than an electron gyroradius, and arbitrary ion collisionality relative to the zonal low frequency. In addition to giving a brief summary of these new developments, the analytic results are compared with GS2 numerical simulations [M. Kotschenreuther, G. Rewoldt, and W. Tang, Comput. Phys. Commun. 88, 128 (1991)] to demonstrate their value as benchmarks for turbulence codes.

A practical method to avoid zero-point leak in molecular dynamics calculations: application to the water dimer.

PubMed

Czakó, Gábor; Kaledin, Alexey L; Bowman, Joel M

2010-04-28

We report the implementation of a previously suggested method to constrain a molecular system to have mode-specific vibrational energy greater than or equal to the zero-point energy in quasiclassical trajectory calculations [J. M. Bowman et al., J. Chem. Phys. 91, 2859 (1989); W. H. Miller et al., J. Chem. Phys. 91, 2863 (1989)]. The implementation is made practical by using a technique described recently [G. Czako and J. M. Bowman, J. Chem. Phys. 131, 244302 (2009)], where a normal-mode analysis is performed during the course of a trajectory and which gives only real-valued frequencies. The method is applied to the water dimer, where its effectiveness is shown by computing mode energies as a function of integration time. Radial distribution functions are also calculated using constrained quasiclassical and standard classical molecular dynamics at low temperature and at 300 K and compared to rigorous quantum path integral calculations.

Erratum: Measurement of σ(e+e-→ψ(3770)→hadrons) at Ec.m.=3773MeV [Phys. Rev. Lett. 96, 092002 (2006)

NASA Astrophysics Data System (ADS)

Besson, D.; Pedlar, T. K.; Cronin-Hennessy, D.; Gao, K. Y.; Gong, D. T.; Hietala, J.; Kubota, Y.; Klein, T.; Lang, B. W.; Poling, R.; Scott, A. W.; Smith, A.; Dobbs, S.; Metreveli, Z.; Seth, K. K.; Tomaradze, A.; Zweber, P.; Ernst, J.; Arms, K.; Severini, H.; Dytman, S. A.; Love, W.; Mehrabyan, S.; Mueller, J. A.; Savinov, V.; Li, Z.; Lopez, A.; Mendez, H.; Ramirez, J.; Huang, G. S.; Miller, D. H.; Pavlunin, V.; Sanghi, B.; Shipsey, I. P. J.; Adams, G. S.; Anderson, M.; Cummings, J. P.; Danko, I.; Napolitano, J.; He, Q.; Muramatsu, H.; Park, C. S.; Thorndike, E. H.; Coan, T. E.; Gao, Y. S.; Liu, F.; Artuso, M.; Boulahouache, C.; Blusk, S.; Butt, J.; Li, J.; Menaa, N.; Mountain, R.; Nisar, S.; Randrianarivony, K.; Redjimi, R.; Sia, R.; Skwarnicki, T.; Stone, S.; Wang, J. C.; Zhang, K.; Csorna, S. E.; Bonvicini, G.; Cinabro, D.; Dubrovin, M.; Lincoln, A.; Briere, R. A.; Chen, G. P.; Chen, J.; Ferguson, T.; Tatishvili, G.; Vogel, H.; Watkins, M. E.; Rosner, J. L.; Adam, N. E.; Alexander, J. P.; Berkelman, K.; Cassel, D. G.; Duboscq, J. E.; Ecklund, K. M.; Ehrlich, R.; Fields, L.; Gibbons, L.; Gray, R.; Gray, S. W.; Hartill, D. L.; Heltsley, B. K.; Hertz, D.; Jones, C. D.; Kandaswamy, J.; Kreinick, D. L.; Kuznetsov, V. E.; Mahlke-Krüger, H.; Meyer, T. O.; Onyisi, P. U. E.; Patterson, J. R.; Peterson, D.; Phillips, E. A.; Pivarski, J.; Riley, D.; Ryd, A.; Sadoff, A. J.; Schwarthoff, H.; Shi, X.; Stroiney, S.; Sun, W. M.; Wilksen, T.; Weinberger, M.; Athar, S. B.; Avery, P.; Breva-Newell, L.; Patel, R.; Potlia, V.; Stoeck, H.; Yelton, J.; Rubin, P.; Cawlfield, C.; Eisenstein, B. I.; Karliner, I.; Kim, D.; Lowrey, N.; Naik, P.; Sedlack, C.; Selen, M.; White, E. J.; Wiss, J.; Shepherd, M. R.; Asner, D. M.; Edwards, K. W.

2010-04-01

We have updated our measurement of the cross section for e^+e^- -> psi(3770) -> hadrons, our publication "Measurement of sigma(e^+e^- -> psi(3770) -> hadrons) at E_{c.m.} = 3773 MeV", arXiv:hep-ex/0512038, Phys.Rev.Lett.96, 092002 (2006). Simultaneous with this arXiv update, we have published an erratum in Phys.Rev.Lett.104, 159901 (2010). There, and in this update, we have corrected a mistake in the computation of the error on the difference of the cross sections for e^+e^- -> psi(3770) -> hadrons and e^+e^- -> psi(3770) -> DDbar. We have also used a more recent CLEO measurement of cross section for e^+e^- -> psi(3770) -> DDbar. From this, we obtain an upper limit on the branching fraction for psi(3770) -> non-DDbar of 9% at 90% confidence level.

Parton distribution functions with QED corrections in the valon model

NASA Astrophysics Data System (ADS)

Mottaghizadeh, Marzieh; Taghavi Shahri, Fatemeh; Eslami, Parvin

2017-10-01

The parton distribution functions (PDFs) with QED corrections are obtained by solving the QCD ⊗QED DGLAP evolution equations in the framework of the "valon" model at the next-to-leading-order QCD and the leading-order QED approximations. Our results for the PDFs with QED corrections in this phenomenological model are in good agreement with the newly related CT14QED global fits code [Phys. Rev. D 93, 114015 (2016), 10.1103/PhysRevD.93.114015] and APFEL (NNPDF2.3QED) program [Comput. Phys. Commun. 185, 1647 (2014), 10.1016/j.cpc.2014.03.007] in a wide range of x =[10-5,1 ] and Q2=[0.283 ,108] GeV2 . The model calculations agree rather well with those codes. In the latter, we proposed a new method for studying the symmetry breaking of the sea quark distribution functions inside the proton.

Bootstrap current control studies in the Wendelstein 7-X stellarator using the free-plasma-boundary version of the SIESTA MHD equilibrium code

NASA Astrophysics Data System (ADS)

Peraza-Rodriguez, H.; Reynolds-Barredo, J. M.; Sanchez, R.; Tribaldos, V.; Geiger, J.

2018-02-01

The recently developed free-plasma-boundary version of the SIESTA MHD equilibrium code (Hirshman et al 2011 Phys. Plasmas 18 062504; Peraza-Rodriguez et al 2017 Phys. Plasmas 24 082516) is used for the first time to study scenarios with considerable bootstrap currents for the Wendelstein 7-X (W7-X) stellarator. Bootstrap currents in the range of tens of kAs can lead to the formation of unwanted magnetic island chains or stochastic regions within the plasma and alter the boundary rotational transform due to the small shear in W7-X. The latter issue is of relevance since the island divertor operation of W7-X relies on a proper positioning of magnetic island chains at the plasma edge to control the particle and energy exhaust towards the divertor plates. Two scenarios are examined with the new free-plasma-boundary capabilities of SIESTA: a freely evolving bootstrap current one that illustrates the difficulties arising from the dislocation of the boundary islands, and a second one in which off-axis electron cyclotron current drive (ECCD) is applied to compensate the effects of the bootstrap current and keep the island divertor configuration intact. SIESTA finds that off-axis ECCD is indeed able to keep the location and phase of the edge magnetic island chain unchanged, but it may also lead to an undesired stochastization of parts of the confined plasma if the EC deposition radial profile becomes too narrow.

Package-X 2.0: A Mathematica package for the analytic calculation of one-loop integrals

NASA Astrophysics Data System (ADS)

Patel, Hiren H.

2017-09-01

This article summarizes new features and enhancements of the first major update of Package-X. Package-X 2.0 can now generate analytic expressions for arbitrarily high rank dimensionally regulated tensor integrals with up to four distinct propagators, each with arbitrary integer weight, near an arbitrary even number of spacetime dimensions, giving UV divergent, IR divergent, and finite parts at (almost) any real-valued kinematic point. Additionally, it can generate multivariable Taylor series expansions of these integrals around any non-singular kinematic point to arbitrary order. All special functions and abbreviations output by Package-X 2.0 support Mathematica's arbitrary precision evaluation capabilities to deal with issues of numerical stability. Finally, tensor algebraic routines of Package-X have been polished and extended to support open fermion chains both on and off shell. The documentation (equivalent to over 100 printed pages) is accessed through Mathematica's Wolfram Documentation Center and contains information on all Package-X symbols, with over 300 basic usage examples, 3 project-scale tutorials, and instructions on linking to FEYNCALC and LOOPTOOLS. Program files doi:http://dx.doi.org/10.17632/yfkwrd4d5t.1 Licensing provisions: CC by 4.0 Programming language: Mathematica (Wolfram Language) Journal reference of previous version: H. H. Patel, Comput. Phys. Commun 197, 276 (2015) Does the new version supersede the previous version?: Yes Summary of revisions: Extension to four point one-loop integrals with higher powers of denominator factors, separate extraction of UV and IR divergent parts, testing for power IR divergences, construction of Taylor series expansions of one-loop integrals, numerical evaluation with arbitrary precision arithmetic, manipulation of fermion chains, improved tensor algebraic routines, and much expanded documentation. Nature of problem: Analytic calculation of one-loop integrals in relativistic quantum field theory. Solution method: Passarino-Veltman reduction formula, Denner-Dittmaier reduction formulae, and additional algorithms described in the manuscript. Restrictions: One-loop integrals are limited to those involving no more than four denominator factors.

Bohman-Frieze-Wormald model on the lattice, yielding a discontinuous percolation transition

NASA Astrophysics Data System (ADS)

Schrenk, K. J.; Felder, A.; Deflorin, S.; Araújo, N. A. M.; D'Souza, R. M.; Herrmann, H. J.

2012-03-01

The BFW model introduced by Bohman, Frieze, and Wormald [Random Struct. Algorithms1042-983210.1002/rsa.20038, 25, 432 (2004)], and recently investigated in the framework of discontinuous percolation by Chen and D'Souza [Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.106.115701 106, 115701 (2011)], is studied on the square and simple-cubic lattices. In two and three dimensions, we find numerical evidence for a strongly discontinuous transition. In two dimensions, the clusters at the threshold are compact with a fractal surface of fractal dimension df=1.49±0.02. On the simple-cubic lattice, distinct jumps in the size of the largest cluster are observed. We proceed to analyze the tree-like version of the model, where only merging bonds are sampled, for dimension two to seven. The transition is again discontinuous in any considered dimension. Finally, the dependence of the cluster-size distribution at the threshold on the spatial dimension is also investigated.

Experimental criteria for steering and the Einstein-Podolsky-Rosen paradox

NASA Astrophysics Data System (ADS)

Cavalcanti, E. G.; Jones, S. J.; Wiseman, H. M.; Reid, M. D.

2009-09-01

We formally link the concept of steering (a concept created by Schrödinger but only recently formalized by Wiseman, Jones, and Doherty [Phys. Rev. Lett. 98, 140402 (2007)]) and the criteria for demonstrations of Einstein-Podolsky-Rosen (EPR) paradox introduced by Reid [Phys. Rev. A 40, 913 (1989)]. We develop a general theory of experimental EPR-steering criteria, derive a number of criteria applicable to discrete as well as continuous-variable observables, and study their efficacy in detecting that form of nonlocality in some classes of quantum states. We show that previous versions of EPR-type criteria can be rederived within this formalism, thus unifying these efforts from a modern quantum-information perspective and clarifying their conceptual and formal origin. The theory follows in close analogy with criteria for other forms of quantum nonlocality (Bell nonlocality and entanglement), and because it is a hybrid of those two, it may lead to insights into the relationship between the different forms of nonlocality and the criteria that are able to detect them.

Tsallis’ quantum q-fields

NASA Astrophysics Data System (ADS)

Plastino, A.; Rocca, M. C.

2018-05-01

We generalize several well known quantum equations to a Tsallis’ q-scenario, and provide a quantum version of some classical fields associated with them in the recent literature. We refer to the q-Schródinger, q-Klein-Gordon, q-Dirac, and q-Proca equations advanced in, respectively, Phys. Rev. Lett. 106, 140601 (2011), EPL 118, 61004 (2017) and references therein. We also introduce here equations corresponding to q-Yang-Mills fields, both in the Abelian and non-Abelian instances. We show how to define the q-quantum field theories corresponding to the above equations, introduce the pertinent actions, and obtain equations of motion via the minimum action principle. These q-fields are meaningful at very high energies (TeV scale) for q = 1.15, high energies (GeV scale) for q = 1.001, and low energies (MeV scale) for q = 1.000001 [Nucl. Phys. A 955 (2016) 16 and references therein]. (See the ALICE experiment at the LHC). Surprisingly enough, these q-fields are simultaneously q-exponential functions of the usual linear fields’ logarithms.

Variational discretization of the nonequilibrium thermodynamics of simple systems

NASA Astrophysics Data System (ADS)

Gay-Balmaz, François; Yoshimura, Hiroaki

2018-04-01

In this paper, we develop variational integrators for the nonequilibrium thermodynamics of simple closed systems. These integrators are obtained by a discretization of the Lagrangian variational formulation of nonequilibrium thermodynamics developed in (Gay-Balmaz and Yoshimura 2017a J. Geom. Phys. part I 111 169–93 Gay-Balmaz and Yoshimura 2017b J. Geom. Phys. part II 111 194–212) and thus extend the variational integrators of Lagrangian mechanics, to include irreversible processes. In the continuous setting, we derive the structure preserving property of the flow of such systems. This property is an extension of the symplectic property of the flow of the Euler–Lagrange equations. In the discrete setting, we show that the discrete flow solution of our numerical scheme verifies a discrete version of this property. We also present the regularity conditions which ensure the existence of the discrete flow. We finally illustrate our discrete variational schemes with the implementation of an example of a simple and closed system.

Stability of Weyl metals under impurity scattering

NASA Astrophysics Data System (ADS)

Huang, Zhoushen; Das, Tanmoy; Balatsky, Alexander V.; Arovas, Daniel P.

2013-04-01

We investigate the effects of bulk impurities on the electronic spectrum of Weyl semimetals, a recently identified class of Dirac-type materials. Using a T-matrix approach, we study resonant scattering due to a localized impurity in tight-binding versions of the continuum models recently discussed by [Burkov, Hook, and Balents, Phys. Rev. BPRBMDO1098-012110.1103/PhysRevB.84.235126 84, 235126 (2011)], describing perturbed four-component Dirac fermions in the vicinity of a critical point. The impurity potential is described by a strength g as well as a matrix structure Λ. Unlike the case in d-wave superconductors, where a zero energy resonance can always be induced by varying the scalar and/or magnetic impurity strength, we find that for certain types of impurity (Λ), the Weyl node is protected and that a scalar impurity will induce an intragap resonance over a wide range of scattering strength. A general framework is developed to address this question, as well as to determine the dependence of resonance energy on the impurity strength.

Stochastic sampling of quadrature grids for the evaluation of vibrational expectation values

NASA Astrophysics Data System (ADS)

López Ríos, Pablo; Monserrat, Bartomeu; Needs, Richard J.

2018-02-01

The thermal lines method for the evaluation of vibrational expectation values of electronic observables [B. Monserrat, Phys. Rev. B 93, 014302 (2016), 10.1103/PhysRevB.93.014302] was recently proposed as a physically motivated approximation offering balance between the accuracy of direct Monte Carlo integration and the low computational cost of using local quadratic approximations. In this paper we reformulate thermal lines as a stochastic implementation of quadrature-grid integration, analyze the analytical form of its bias, and extend the method to multiple-point quadrature grids applicable to any factorizable harmonic or anharmonic nuclear wave function. The bias incurred by thermal lines is found to depend on the local form of the expectation value, and we demonstrate that the use of finer quadrature grids along selected modes can eliminate this bias, while still offering an ˜30 % lower computational cost than direct Monte Carlo integration in our tests.

Three-dimensional localized coherent structures of surface turbulence: Model validation with experiments and further computations.

PubMed

Demekhin, E A; Kalaidin, E N; Kalliadasis, S; Vlaskin, S Yu

2010-09-01

We validate experimentally the Kapitsa-Shkadov model utilized in the theoretical studies by Demekhin [Phys. Fluids 19, 114103 (2007)10.1063/1.2793148; Phys. Fluids 19, 114104 (2007)]10.1063/1.2793149 of surface turbulence on a thin liquid film flowing down a vertical planar wall. For water at 15° , surface turbulence typically occurs at an inlet Reynolds number of ≃40 . Of particular interest is to assess experimentally the predictions of the model for three-dimensional nonlinear localized coherent structures, which represent elementary processes of surface turbulence. For this purpose we devise simple experiments to investigate the instabilities and transitions leading to such structures. Our experimental results are in good agreement with the theoretical predictions of the model. We also perform time-dependent computations for the formation of coherent structures and their interaction with localized structures of smaller amplitude on the surface of the film.

Variational Two-Particle Density Matrix Calculation for the Hubbard Model Below Half Filling Using Spin-Adapted Lifting Conditions

NASA Astrophysics Data System (ADS)

Verstichel, Brecht; van Aggelen, Helen; Poelmans, Ward; Van Neck, Dimitri

2012-05-01

The variational determination of the two-particle density matrix is an interesting, but not yet fully explored technique that allows us to obtain ground-state properties of a quantum many-body system without reference to an N-particle wave function. The one-dimensional fermionic Hubbard model has been studied before with this method, using standard two- and three-index conditions on the density matrix [J. R. Hammond , Phys. Rev. A 73, 062505 (2006)PLRAAN1050-294710.1103/PhysRevA.73.062505], while a more recent study explored so-called subsystem constraints [N. Shenvi , Phys. Rev. Lett. 105, 213003 (2010)PRLTAO0031-900710.1103/PhysRevLett.105.213003]. These studies reported good results even with only standard two-index conditions, but have always been limited to the half-filled lattice. In this Letter, we establish the fact that the two-index approach fails for other fillings. In this case, a subset of three-index conditions is absolutely needed to describe the correct physics in the strong-repulsion limit. We show that applying lifting conditions [J. R. Hammond , Phys. Rev. APLRAAN1050-2947 71, 062503 (2005)10.1103/PhysRevA.71.062503] is the most economical way to achieve this, while still avoiding the computationally much heavier three-index conditions. A further extension to spin-adapted lifting conditions leads to increased accuracy in the intermediate repulsion regime. At the same time, we establish the feasibility of such studies to the more complicated phase diagram in two-dimensional Hubbard models.

Computing Operating Characteristics Of Bearing/Shaft Systems

NASA Technical Reports Server (NTRS)

Moore, James D.

1996-01-01

SHABERTH computer program predicts operating characteristics of bearings in multibearing load-support system. Lubricated and nonlubricated bearings modeled. Calculates loads, torques, temperatures, and fatigue lives of ball and/or roller bearings on single shaft. Provides for analysis of reaction of system to termination of supply of lubricant to bearings and other lubricated mechanical elements. Valuable in design and analysis of shaft/bearing systems. Two versions of SHABERTH available. Cray version (LEW-14860), "Computing Thermal Performances Of Shafts and Bearings". IBM PC version (MFS-28818), written for IBM PC-series and compatible computers running MS-DOS.

Finding higher symmetries of differential equations using the MAPLE package DESOLVII

NASA Astrophysics Data System (ADS)

Vu, K. T.; Jefferson, G. F.; Carminati, J.

2012-04-01

We present and describe, with illustrative examples, the MAPLE computer algebra package DESOLVII, which is a major upgrade of DESOLV. DESOLVII now includes new routines allowing the determination of higher symmetries (contact and Lie-Bäcklund) for systems of both ordinary and partial differential equations. Catalogue identifier: ADYZ_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADYZ_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 10 858 No. of bytes in distributed program, including test data, etc.: 112 515 Distribution format: tar.gz Programming language: MAPLE internal language Computer: PCs and workstations Operating system: Linux, Windows XP and Windows 7 RAM: Depends on the type of problem and the complexity of the system (small ≈ MB, large ≈ GB) Classification: 4.3, 5 Catalogue identifier of previous version: ADYZ_v1_0 Journal reference of previous version: Comput. Phys. Comm. 176 (2007) 682 Does the new version supersede the previous version?: Yes Nature of problem: There are a number of approaches one may use to find solutions to systems of differential equations. These include numerical, perturbative, and algebraic methods. Unfortunately, approximate or numerical solution methods may be inappropriate in many cases or even impossible due to the nature of the system and hence exact methods are important. In their own right, exact solutions are valuable not only as a yardstick for approximate/numerical solutions but also as a means of elucidating the physical meaning of fundamental quantities in systems. One particular method of finding special exact solutions is afforded by the work of Sophus Lie and the use of continuous transformation groups. The power of Lie's group theoretic method lies in its ability to unify a number of ad hoc integration methods through the use of symmetries, that is, continuous groups of transformations which leave the differential system “unchanged”. These symmetry groups may then be used to find special solutions. Solutions found in this manner are called similarity or invariant solutions. The method of finding symmetry transformations initially requires the generation of a large overdetermined system of linear, homogeneous, coupled PDEs. The integration of this system is usually reasonably straightforward requiring the (often elementary) integration of equations by splitting the system according to dependency on different orders and degrees of the dependent variable/s. Unfortunately, in the case of contact and Lie-Bäcklund symmetries, the integration of the determining system becomes increasingly more difficult as the order of the symmetry is increased. This is because the symmetry generating functions become dependent on higher orders of the derivatives of the dependent variables and this diminishes the overall resulting “separable” differential conditions derived from the main determining system. Furthermore, typical determining systems consist of tens to hundreds of equations and this, combined with standard mechanical solution methods, makes the process well suited to automation using computer algebra systems. The new MAPLE package DESOLVII, which is a major upgrade of DESOLV, now includes routines allowing the determination of higher symmetries (contact and Lie-Bäcklund) for systems of both ordinary and partial differential equations. In addition, significant improvements have been implemented to the algorithm for PDE solution. Finally, we have made some improvements in the overall automated process so as to improve user friendliness by reducing user intervention where possible. Solution method: See “Nature of problem” above. Reasons for new version: New and improved functionality. New functionality - can now compute generalised symmetries. Much improved efficiency (speed and memory use) of existing routines. Restrictions: Sufficient memory may be required for complex systems. Running time: Depends on the type of problem and the complexity of the system (small ≈ seconds, large ≈ hours).

New density estimation methods for charged particle beams with applications to microbunching instability

NASA Astrophysics Data System (ADS)

Terzić, Balša; Bassi, Gabriele

2011-07-01

In this paper we discuss representations of charge particle densities in particle-in-cell simulations, analyze the sources and profiles of the intrinsic numerical noise, and present efficient methods for their removal. We devise two alternative estimation methods for charged particle distribution which represent significant improvement over the Monte Carlo cosine expansion used in the 2D code of Bassi et al. [G. Bassi, J. A. Ellison, K. Heinemann, and R. Warnock, Phys. Rev. ST Accel. Beams 12, 080704 (2009); PRABFM1098-440210.1103/PhysRevSTAB.12.080704G. Bassi and B. Terzić, in Proceedings of the 23rd Particle Accelerator Conference, Vancouver, Canada, 2009 (IEEE, Piscataway, NJ, 2009), TH5PFP043], designed to simulate coherent synchrotron radiation (CSR) in charged particle beams. The improvement is achieved by employing an alternative beam density estimation to the Monte Carlo cosine expansion. The representation is first binned onto a finite grid, after which two grid-based methods are employed to approximate particle distributions: (i) truncated fast cosine transform; and (ii) thresholded wavelet transform (TWT). We demonstrate that these alternative methods represent a staggering upgrade over the original Monte Carlo cosine expansion in terms of efficiency, while the TWT approximation also provides an appreciable improvement in accuracy. The improvement in accuracy comes from a judicious removal of the numerical noise enabled by the wavelet formulation. The TWT method is then integrated into the CSR code [G. Bassi, J. A. Ellison, K. Heinemann, and R. Warnock, Phys. Rev. ST Accel. Beams 12, 080704 (2009)PRABFM1098-440210.1103/PhysRevSTAB.12.080704], and benchmarked against the original version. We show that the new density estimation method provides a superior performance in terms of efficiency and spatial resolution, thus enabling high-fidelity simulations of CSR effects, including microbunching instability.

Ab initio velocity-field curves in monoclinic β-Ga2O3

NASA Astrophysics Data System (ADS)

Ghosh, Krishnendu; Singisetti, Uttam

2017-07-01

We investigate the high-field transport in monoclinic β-Ga2O3 using a combination of ab initio calculations and full band Monte Carlo (FBMC) simulation. Scattering rate calculation and the final state selection in the FBMC simulation use complete wave-vector (both electron and phonon) and crystal direction dependent electron phonon interaction (EPI) elements. We propose and implement a semi-coarse version of the Wannier-Fourier interpolation method [Giustino et al., Phys. Rev. B 76, 165108 (2007)] for short-range non-polar optical phonon (EPI) elements in order to ease the computational requirement in FBMC simulation. During the interpolation of the EPI, the inverse Fourier sum over the real-space electronic grids is done on a coarse mesh while the unitary rotations are done on a fine mesh. This paper reports the high field transport in monoclinic β-Ga2O3 with deep insight into the contribution of electron-phonon interactions and velocity-field characteristics for electric fields ranging up to 450 kV/cm in different crystal directions. A peak velocity of 2 × 107 cm/s is estimated at an electric field of 200 kV/cm.

Computer Documentation: Effects on Students' Computing Behaviors, Attitudes, and Use of Computers.

ERIC Educational Resources Information Center

Duin, Ann Hill

This study investigated the effects of a minimal manual version versus a cards version of documentation on students' computing behaviors while learning to use a telecommunication system (Appleshare), students' attitudes toward the documentation, and students' later use of the system. Guidelines from the work of Carroll and colleagues at the IBM…

Optimal Jet Finder (v1.0 C++)

NASA Astrophysics Data System (ADS)

Chumakov, S.; Jankowski, E.; Tkachov, F. V.

2006-10-01

We describe a C++ implementation of the Optimal Jet Definition for identification of jets in hadronic final states of particle collisions. We explain interface subroutines and provide a usage example. The source code is available from http://www.inr.ac.ru/~ftkachov/projects/jets/. Program summaryTitle of program: Optimal Jet Finder (v1.0 C++) Catalogue identifier: ADSB_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADSB_v2_0 Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Computer: any computer with a standard C++ compiler Tested with:GNU gcc 3.4.2, Linux Fedora Core 3, Intel i686; Forte Developer 7 C++ 5.4, SunOS 5.9, UltraSPARC III+; Microsoft Visual C++ Toolkit 2003 (compiler 13.10.3077, linker 7.10.30777, option /EHsc), Windows XP, Intel i686. Programming language used: C++ Memory required:˜1 MB (or more, depending on the settings) No. of lines in distributed program, including test data, etc.: 3047 No. of bytes in distributed program, including test data, etc.: 17 884 Distribution format: tar.gz Nature of physical problem: Analysis of hadronic final states in high energy particle collision experiments often involves identification of hadronic jets. A large number of hadrons detected in the calorimeter is reduced to a few jets by means of a jet finding algorithm. The jets are used in further analysis which would be difficult or impossible when applied directly to the hadrons. Grigoriev et al. [D.Yu. Grigoriev, E. Jankowski, F.V. Tkachov, Phys. Rev. Lett. 91 (2003) 061801] provide brief introduction to the subject of jet finding algorithms and a general review of the physics of jets can be found in [R. Barlow, Rep. Prog. Phys. 36 (1993) 1067]. Method of solution: The software we provide is an implementation of the so-called Optimal Jet Definition (OJD). The theory of OJD was developed in [F.V. Tkachov, Phys. Rev. Lett. 73 (1994) 2405; Erratum, Phys. Rev. Lett. 74 (1995) 2618; F.V. Tkachov, Int. J. Modern Phys. A 12 (1997) 5411; F.V. Tkachov, Int. J. Modern Phys. A 17 (2002) 2783]. The desired jet configuration is obtained as the one that minimizes Ω, a certain function of the input particles and jet configuration. A FORTRAN 77 implementation of OJD is described in [D.Yu. Grigoriev, E. Jankowski, F.V. Tkachov, Comput. Phys. Comm. 155 (2003) 42]. Restrictions on the complexity of the program: Memory required by the program is proportional to the number of particles in the input × the number of jets in the output. For example, for 650 particles and 20 jets ˜300 KB memory is required. Typical running time: The running time (in the running mode with a fixed number of jets) is proportional to the number of particles in the input × the number of jets in the output × times the number of different random initial configurations tried ( ntries). For example, for 65 particles in the input and 4 jets in the output, the running time is ˜4ṡ10 s per try (Pentium 4 2.8 GHz).

Rydberg States of Alkali Metal Atoms on Superfluid Helium Droplets - Theoretical Considerations

NASA Astrophysics Data System (ADS)

Pototschnig, Johann V.; Lackner, Florian; Hauser, Andreas W.; Ernst, Wolfgang E.

2017-06-01

The bound states of electrons on the surface of superfluid helium have been a research topic for several decades. One of the first systems treated was an electron bound to an ionized helium cluster. Here, a similar system is considered, which consists of a helium droplet with an ionized dopant inside and an orbiting electron on the outside. In our theoretical investigation we select alkali metal atoms (AK) as central ions, stimulated by recent experimental studies of Rydberg states for Na, Rb, and Cs attached to superfluid helium nanodroplets. Experimental spectra , obtained by electronic excitation and subsequent ionization, showed blueshifts for low lying electronic states and redshifts for Rydberg states. In our theoretical treatment the diatomic AK^+-He potential energy curves are first computed with ab initio methods. These potentials are then used to calculate the solvation energy of the ion in a helium droplet as a function of the number of atoms. Additional potential terms, derived from the obtained helium density distribution, are added to the undisturbed atomic pseudopotential in order to simulate a 'modified' potential felt by the outermost electron. This allows us to compute a new set of eigenstates and eigenenergies, which we compare to the experimentally observed energy shifts for highly excited alkali metal atoms on helium nanodroplets. A. Golov and S. Sekatskii, Physica B, 1994, 194, 555-556 E. Loginov, C. Callegari, F. Ancilotto, and M. Drabbels, J. Phys. Chem. A, 2011, 115, 6779-6788 F. Lackner, G. Krois, M. Koch, and W. E. Ernst, J. Phys. Chem. Lett., 2012, 3, 1404-1408 F. Lackner, G. Krois, M. Theisen, M. Koch, and W. E. Ernst, Phys. Chem. Chem. Phys., 2011, 13, 18781-18788

Choice of boundary condition for lattice-Boltzmann simulation of moderate-Reynolds-number flow in complex domains

NASA Astrophysics Data System (ADS)

Nash, Rupert W.; Carver, Hywel B.; Bernabeu, Miguel O.; Hetherington, James; Groen, Derek; Krüger, Timm; Coveney, Peter V.

2014-02-01

Modeling blood flow in larger vessels using lattice-Boltzmann methods comes with a challenging set of constraints: a complex geometry with walls and inlets and outlets at arbitrary orientations with respect to the lattice, intermediate Reynolds (Re) number, and unsteady flow. Simple bounce-back is one of the most commonly used, simplest, and most computationally efficient boundary conditions, but many others have been proposed. We implement three other methods applicable to complex geometries [Guo, Zheng, and Shi, Phys. Fluids 14, 2007 (2002), 10.1063/1.1471914; Bouzidi, Firdaouss, and Lallemand, Phys. Fluids 13, 3452 (2001), 10.1063/1.1399290; Junk and Yang, Phys. Rev. E 72, 066701 (2005), 10.1103/PhysRevE.72.066701] in our open-source application hemelb. We use these to simulate Poiseuille and Womersley flows in a cylindrical pipe with an arbitrary orientation at physiologically relevant Re number (1-300) and Womersley (4-12) numbers and steady flow in a curved pipe at relevant Dean number (100-200) and compare the accuracy to analytical solutions. We find that both the Bouzidi-Firdaouss-Lallemand (BFL) and Guo-Zheng-Shi (GZS) methods give second-order convergence in space while simple bounce-back degrades to first order. The BFL method appears to perform better than GZS in unsteady flows and is significantly less computationally expensive. The Junk-Yang method shows poor stability at larger Re number and so cannot be recommended here. The choice of collision operator (lattice Bhatnagar-Gross-Krook vs multiple relaxation time) and velocity set (D3Q15 vs D3Q19 vs D3Q27) does not significantly affect the accuracy in the problems studied.

Estimation of viscosity based on transverse momentum correlations

NASA Astrophysics Data System (ADS)

Sharma, Monika

2010-02-01

The heavy ion program at RHIC created a paradigm shift in the exploration of strongly interacting hot and dense matter. An important milestone achieved is the discovery of the formation of strongly interacting matter which seemingly flows like a perfect liquid at temperatures on the scale of T ˜ 2 x10^12 K [1]. As a next step, we consider measurements of transport coefficients such as kinematic, shear or bulk viscosity? Many calculations based on event anisotropy measurements indicate that the shear viscosity to the entropy density ratio (η/s) of the fluid formed at RHIC is significantly below that of all known fluids including the superfluid ^4He [2]. Precise determination of η/s ratio is currently a subject of extensive study. We present an alternative technique for the determination of medium viscosity proposed by Gavin and Aziz [3]. Preliminary results of measurements of the evolution of the transverse momentum correlation function with collision centrality of Au + Au interactions at √sNN = 200 GeV will be shown. We present results on differential version of the correlation measure and describe its use for the experimental determination of η/s.[4pt] [1] J. Adams et al., [STAR Collaboration], Nucl. Phys. A 757 (2005) 102.[0pt] [2] R. A. Lacey et al., Phys. Rev. Lett. 98 (2007) 092301.[0pt] [3] S. Gavin and M. Abdel-Aziz, Phys. Rev. Lett. 97 (2006) 162302. )

Quest for Casimir repulsion between Chern-Simons surfaces

NASA Astrophysics Data System (ADS)

Fialkovsky, Ignat; Khusnutdinov, Nail; Vassilevich, Dmitri

2018-04-01

In this paper we critically reconsider the Casimir repulsion between surfaces that carry the Chern-Simons interaction (corresponding to the Hall-type conductivity). We present a derivation of the Lifshitz formula valid for arbitrary planar geometries and discuss its properties. This analysis allows us to resolve some contradictions in the previous literature. We compute the Casimir energy for two surfaces that have constant longitudinal and Hall conductivities. The repulsion is possible only if both surfaces have Hall conductivities of the same sign. However, there is a critical value of the longitudinal conductivity above which the repulsion disappears. We also consider a model where both parity odd and parity even terms in the conductivity are produced by the polarization tensor of surface modes. In contrast to the previous publications [L. Chen and S.-L. Wan, Phys. Rev. B 84, 075149 (2011), 10.1103/PhysRevB.84.075149; Phys. Rev. B 85, 115102 (2012), 10.1103/PhysRevB.85.115102], we include the parity anomaly term. This term ensures that the conductivities vanish for infinitely massive surface modes. We find that at least for a single mode, regardless of the sign and value of its mass, there is no Casimir repulsion.

Three dimensional atom-diatom quantum reactive scattering calculations using absorbing potential: speed up of the propagation scheme.

PubMed

Stoecklin, T

2008-09-01

In this paper a new propagation scheme is proposed for atom-diatom reactive calculations using a negative imaginary potential (NIP) within a time independent approach. It is based on the calculation of a rotationally adiabatic basis set, the neglected coupling terms being re-added in the following step of the propagation. The results of this approach, which we call two steps rotationally adiabatic coupled states calculations (2-RACS), are compared to those obtained using the adiabatic DVR method (J. C. Light and Z. Bazic, J. Chem. Phys., 1987, 87, 4008; C. Leforestier, J. Chem. Phys., 1991, 94, 6388), to the NIP coupled states results of the team of Baer (D. M. Charutz, I. Last and M. Baer, J. Chem. Phys., 1997, 106, 7654) and to the exact results obtained by Zhang (J. Z. H. Zhang and W. H. Miller, J. Chem. Phys., 1989, 91, 1528) for the D + H(2) reaction. The example of implementation of our method of computation of the adiabatic basis will be given here in the coupled states approximation, as this method has proved to be very efficient in many cases and is quite fast.

Exploring the free energy surface using ab initio molecular dynamics

NASA Astrophysics Data System (ADS)

Samanta, Amit; Morales, Miguel A.; Schwegler, Eric

2016-04-01

Efficient exploration of configuration space and identification of metastable structures in condensed phase systems are challenging from both computational and algorithmic perspectives. In this regard, schemes that utilize a set of pre-defined order parameters to sample the relevant parts of the configuration space [L. Maragliano and E. Vanden-Eijnden, Chem. Phys. Lett. 426, 168 (2006); J. B. Abrams and M. E. Tuckerman, J. Phys. Chem. B 112, 15742 (2008)] have proved useful. Here, we demonstrate how these order-parameter aided temperature accelerated sampling schemes can be used within the Born-Oppenheimer and the Car-Parrinello frameworks of ab initio molecular dynamics to efficiently and systematically explore free energy surfaces, and search for metastable states and reaction pathways. We have used these methods to identify the metastable structures and reaction pathways in SiO2 and Ti. In addition, we have used the string method [W. E, W. Ren, and E. Vanden-Eijnden, Phys. Rev. B 66, 052301 (2002); L. Maragliano et al., J. Chem. Phys. 125, 024106 (2006)] within the density functional theory to study the melting pathways in the high pressure cotunnite phase of SiO2 and the hexagonal closed packed to face centered cubic phase transition in Ti.

Phase diagrams and free-energy landscapes for model spin-crossover materials with antiferromagnetic-like nearest-neighbor and ferromagnetic-like long-range interactions

NASA Astrophysics Data System (ADS)

Chan, C. H.; Brown, G.; Rikvold, P. A.

2017-11-01

We present phase diagrams, free-energy landscapes, and order-parameter distributions for a model spin-crossover material with a two-step transition between the high-spin and low-spin states (a square-lattice Ising model with antiferromagnetic-like nearest-neighbor and ferromagnetic-like long-range interactions) [P. A. Rikvold et al., Phys. Rev. B 93, 064109 (2016), 10.1103/PhysRevB.93.064109]. The results are obtained by a recently introduced, macroscopically constrained Wang-Landau Monte Carlo simulation method [Phys. Rev. E 95, 053302 (2017), 10.1103/PhysRevE.95.053302]. The method's computational efficiency enables calculation of thermodynamic quantities for a wide range of temperatures, applied fields, and long-range interaction strengths. For long-range interactions of intermediate strength, tricritical points in the phase diagrams are replaced by pairs of critical end points and mean-field critical points that give rise to horn-shaped regions of metastability. The corresponding free-energy landscapes offer insights into the nature of asymmetric, multiple hysteresis loops that have been experimentally observed in spin-crossover materials characterized by competing short-range interactions and long-range elastic interactions.

Reaching extended length-scales with accelerated dynamics

NASA Astrophysics Data System (ADS)

Hubartt, Bradley; Shim, Yunsic; Amar, Jacques

2012-02-01

While temperature-accelerated dynamics (TAD) has been quite successful in extending the time-scales for non-equilibrium simulations of small systems, the computational time increases rapidly with system size. One possible solution to this problem, which we refer to as parTAD^1 is to use spatial decomposition combined with our previously developed semi-rigorous synchronous sublattice algorithm^2. However, while such an approach leads to significantly better scaling as a function of system-size, it also artificially limits the size of activated events and is not completely rigorous. Here we discuss progress we have made in developing an alternative approach in which localized saddle-point searches are combined with parallel GPU-based molecular dynamics in order to improve the scaling behavior. By using this method, along with the use of an adaptive method to determine the optimal high-temperature^3, we have been able to significantly increase the range of time- and length-scales over which accelerated dynamics simulations may be carried out. [1] Y. Shim et al, Phys. Rev. B 76, 205439 (2007); ibid, Phys. Rev. Lett. 101, 116101 (2008). [2] Y. Shim and J.G. Amar, Phys. Rev. B 71, 125432 (2005). [3] Y. Shim and J.G. Amar, J. Chem. Phys. 134, 054127 (2011).

Numerical Arc Segmentation Algorithm for a Radio Conference-NASARC, Version 2.0: User's Manual

NASA Technical Reports Server (NTRS)

Whyte, Wayne A., Jr.; Heyward, Ann O.; Ponchak, Denise S.; Spence, Rodney L.; Zuzek, John E.

1987-01-01

The information contained in the NASARC (Version 2.0) Technical Manual (NASA TM-100160) and the NASARC (Version 2.0) User's Manual (NASA TM-100161) relates to the state of the Numerical Arc Segmentation Algorithm for a Radio Conference (NASARC) software development through October 16, 1987. The technical manual describes the NASARC concept and the algorithms which are used to implement it. The User's Manual provides information on computer system considerations, installation instructions, description of input files, and program operation instructions. Significant revisions have been incorporated in the Version 2.0 software over prior versions. These revisions have enhanced the modeling capabilities of the NASARC procedure while greatly reducing the computer run time and memory requirements. Array dimensions within the software have been structured to fit into the currently available 6-megabyte memory capacity of the International Frequency Registration Board (IFRB) computer facility. A piecewise approach to predetermined arc generation in NASARC (Version 2.0) allows worldwide scenarios to be accommodated within these memory constraints while at the same time reducing computer run time.

Production version of the extended NASA-Langley Vortex Lattice FORTRAN computer program. Volume 1: User's guide

NASA Technical Reports Server (NTRS)

Lamar, J. E.; Herbert, H. E.

1982-01-01

The latest production version, MARK IV, of the NASA-Langley vortex lattice computer program is summarized. All viable subcritical aerodynamic features of previous versions were retained. This version extends the previously documented program capabilities to four planforms, 400 panels, and enables the user to obtain vortex-flow aerodynamics on cambered planforms, flowfield properties off the configuration in attached flow, and planform longitudinal load distributions.

Making Classical Ground State Spin Computing Fault-Tolerant

DTIC Science & Technology

2010-06-24

approaches to perebor (brute-force searches) algorithms,” IEEE Annals of the History of Computing, 6, 384–400 (1984). [24] D. Bacon and S . T. Flammia ...Adiabatic gate teleportation,” Phys. Rev. Lett., 103, 120504 (2009). [25] D. Bacon and S . T. Flammia , “Adiabatic cluster state quantum computing...v1 [ co nd -m at . s ta t- m ec h] 2 2 Ju n 20 10 Report Documentation Page Form ApprovedOMB No. 0704-0188 Public reporting burden for the

A novel noncommutative KdV-type equation, its recursion operator, and solitons

NASA Astrophysics Data System (ADS)

Carillo, Sandra; Lo Schiavo, Mauro; Porten, Egmont; Schiebold, Cornelia

2018-04-01

A noncommutative KdV-type equation is introduced extending the Bäcklund chart in Carillo et al. [Symmetry Integrability Geom.: Methods Appl. 12, 087 (2016)]. This equation, called meta-mKdV here, is linked by Cole-Hopf transformations to the two noncommutative versions of the mKdV equations listed in Olver and Sokolov [Commun. Math. Phys. 193, 245 (1998), Theorem 3.6]. For this meta-mKdV, and its mirror counterpart, recursion operators, hierarchies, and an explicit solution class are derived.

The Hom-Yang-Baxter equation and Hom-Lie algebras

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yau, Donald

2011-05-15

Motivated by recent work on Hom-Lie algebras, a twisted version of the Yang-Baxter equation, called the Hom-Yang-Baxter equation (HYBE), was introduced by Yau [J. Phys. A 42, 165202 (2009)]. In this paper, several more classes of solutions of the HYBE are constructed. Some of the solutions of the HYBE are closely related to the quantum enveloping algebra of sl(2), the Jones-Conway polynomial, and Yetter-Drinfel'd modules. Under some invertibility conditions, we construct a new infinite sequence of solutions of the HYBE from a given one.

Chaotic itinerancy in the oscillator neural network without Lyapunov functions.

PubMed

Uchiyama, Satoki; Fujisaka, Hirokazu

2004-09-01

Chaotic itinerancy (CI), which is defined as an incessant spontaneous switching phenomenon among attractor ruins in deterministic dynamical systems without Lyapunov functions, is numerically studied in the case of an oscillator neural network model. The model is the pseudoinverse-matrix version of the previous model [S. Uchiyama and H. Fujisaka, Phys. Rev. E 65, 061912 (2002)] that was studied theoretically with the aid of statistical neurodynamics. It is found that CI in neural nets can be understood as the intermittent dynamics of weakly destabilized chaotic retrieval solutions. Copyright 2004 American Institute of Physics

Simulation of ultra-high energy photon propagation with PRESHOWER 2.0

NASA Astrophysics Data System (ADS)

Homola, P.; Engel, R.; Pysz, A.; Wilczyński, H.

2013-05-01

In this paper we describe a new release of the PRESHOWER program, a tool for Monte Carlo simulation of propagation of ultra-high energy photons in the magnetic field of the Earth. The PRESHOWER program is designed to calculate magnetic pair production and bremsstrahlung and should be used together with other programs to simulate extensive air showers induced by photons. The main new features of the PRESHOWER code include a much faster algorithm applied in the procedures of simulating the processes of gamma conversion and bremsstrahlung, update of the geomagnetic field model, and a minor correction. The new simulation procedure increases the flexibility of the code so that it can also be applied to other magnetic field configurations such as, for example, encountered in the vicinity of the sun or neutron stars. Program summaryProgram title: PRESHOWER 2.0 Catalog identifier: ADWG_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADWG_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 3968 No. of bytes in distributed program, including test data, etc.: 37198 Distribution format: tar.gz Programming language: C, FORTRAN 77. Computer: Intel-Pentium based PC. Operating system: Linux or Unix. RAM:< 100 kB Classification: 1.1. Does the new version supercede the previous version?: Yes Catalog identifier of previous version: ADWG_v1_0 Journal reference of previous version: Comput. Phys. Comm. 173 (2005) 71 Nature of problem: Simulation of a cascade of particles initiated by UHE photon in magnetic field. Solution method: The primary photon is tracked until its conversion into an e+ e- pair. If conversion occurs each individual particle in the resultant preshower is checked for either bremsstrahlung radiation (electrons) or secondary gamma conversion (photons). Reasons for new version: Slow and outdated algorithm in the old version (a significant speed up is possible); Extension of the program to allow simulations also for extraterrestrial magnetic field configurations (e.g. neutron stars) and very long path lengths. Summary of revisions: A veto algorithm was introduced in the gamma conversion and bremsstrahlung tracking procedures. The length of the tracking step is now variable along the track and depends on the probability of the process expected to occur. The new algorithm reduces significantly the number of tracking steps and speeds up the execution of the program. The geomagnetic field model has been updated to IGRF-11, allowing for interpolations up to the year 2015. Numerical Recipes procedures to calculate modified Bessel functions have been replaced with an open source CERN routine DBSKA. One minor bug has been fixed. Restrictions: Gamma conversion into particles other than an electron pair is not considered. Spatial structure of the cascade is neglected. Additional comments: The following routines are supplied in the package, IGRF [1, 2], DBSKA [3], ran2 [4] Running time: 100 preshower events with primary energy 1020 eV require a 2.66 GHz CPU time of about 200 sec.; at the energy of 1021 eV, 600 sec.

A brief introduction to PYTHIA 8.1

NASA Astrophysics Data System (ADS)

Sjöstrand, Torbjörn; Mrenna, Stephen; Skands, Peter

2008-06-01

The PYTHIA program is a standard tool for the generation of high-energy collisions, comprising a coherent set of physics models for the evolution from a few-body hard process to a complex multihadronic final state. It contains a library of hard processes and models for initial- and final-state parton showers, multiple parton-parton interactions, beam remnants, string fragmentation and particle decays. It also has a set of utilities and interfaces to external programs. While previous versions were written in Fortran, PYTHIA 8 represents a complete rewrite in C++. The current release is the first main one after this transition, and does not yet in every respect replace the old code. It does contain some new physics aspects, on the other hand, that should make it an attractive option especially for LHC physics studies. Program summaryProgram title:PYTHIA 8.1 Catalogue identifier: ACTU_v3_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ACTU_v3_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GPL version 2 No. of lines in distributed program, including test data, etc.: 176 981 No. of bytes in distributed program, including test data, etc.: 2 411 876 Distribution format: tar.gz Programming language: C++ Computer: Commodity PCs Operating system: Linux; should also work on other systems RAM: 8 megabytes Classification: 11.2 Does the new version supersede the previous version?: yes, partly Nature of problem: High-energy collisions between elementary particles normally give rise to complex final states, with large multiplicities of hadrons, leptons, photons and neutrinos. The relation between these final states and the underlying physics description is not a simple one, for two main reasons. Firstly, we do not even in principle have a complete understanding of the physics. Secondly, any analytical approach is made intractable by the large multiplicities. Solution method: Complete events are generated by Monte Carlo methods. The complexity is mastered by a subdivision of the full problem into a set of simpler separate tasks. All main aspects of the events are simulated, such as hard-process selection, initial- and final-state radiation, beam remnants, fragmentation, decays, and so on. Therefore events should be directly comparable with experimentally observable ones. The programs can be used to extract physics from comparisons with existing data, or to study physics at future experiments. Reasons for new version: Improved and expanded physics models, transition from Fortran to C++. Summary of revisions: New user interface, transverse-momentum-ordered showers, interleaving with multiple interactions, and much more. Restrictions: Depends on the problem studied. Running time: 10-1000 events per second, depending on process studied. References: [1] T. Sjöstrand, P. Edén, C. Friberg, L. Lönnblad, G. Miu, S. Mrenna, E. Norrbin, Comput. Phys. Comm. 135 (2001) 238.

Trace contaminant control simulation computer program, version 8.1

NASA Technical Reports Server (NTRS)

Perry, J. L.

1994-01-01

The Trace Contaminant Control Simulation computer program is a tool for assessing the performance of various process technologies for removing trace chemical contamination from a spacecraft cabin atmosphere. Included in the simulation are chemical and physical adsorption by activated charcoal, chemical adsorption by lithium hydroxide, absorption by humidity condensate, and low- and high-temperature catalytic oxidation. Means are provided for simulating regenerable as well as nonregenerable systems. The program provides an overall mass balance of chemical contaminants in a spacecraft cabin given specified generation rates. Removal rates are based on device flow rates specified by the user and calculated removal efficiencies based on cabin concentration and removal technology experimental data. Versions 1.0 through 8.0 are documented in NASA TM-108409. TM-108409 also contains a source file listing for version 8.0. Changes to version 8.0 are documented in this technical memorandum and a source file listing for the modified version, version 8.1, is provided. Detailed descriptions for the computer program subprograms are extracted from TM-108409 and modified as necessary to reflect version 8.1. Version 8.1 supersedes version 8.0. Information on a separate user's guide is available from the author.

Aircraft noise prediction program propeller analysis system IBM-PC version user's manual version 2.0

NASA Technical Reports Server (NTRS)

Nolan, Sandra K.

1988-01-01

The IBM-PC version of the Aircraft Noise Prediction Program (ANOPP) Propeller Analysis System (PAS) is a set of computational programs for predicting the aerodynamics, performance, and noise of propellers. The ANOPP-PAS is a subset of a larger version of ANOPP which can be executed on CDC or VAX computers. This manual provides a description of the IBM-PC version of the ANOPP-PAS and its prediction capabilities, and instructions on how to use the system on an IBM-XT or IBM-AT personal computer. Sections within the manual document installation, system design, ANOPP-PAS usage, data entry preprocessors, and ANOPP-PAS functional modules and procedures. Appendices to the manual include a glossary of ANOPP terms and information on error diagnostics and recovery techniques.

Finite Larmor radius effects on the (m = 2, n = 1) cylindrical tearing mode

NASA Astrophysics Data System (ADS)

Chen, Y.; Chowdhury, J.; Parker, S. E.; Wan, W.

2015-04-01

New field solvers are developed in the gyrokinetic code GEM [Chen and Parker, J. Comput. Phys. 220, 839 (2007)] to simulate low-n modes. A novel discretization is developed for the ion polarization term in the gyrokinetic vorticity equation. An eigenmode analysis with finite Larmor radius effects is developed to study the linear resistive tearing mode. The mode growth rate is shown to scale with resistivity as γ ˜ η1/3, the same as the semi-collisional regime in previous kinetic treatments [Drake and Lee, Phys. Fluids 20, 1341 (1977)]. Tearing mode simulations with gyrokinetic ions are verified with the eigenmode calculation.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Paziresh, M.; Kingston, A. M., E-mail: andrew.kingston@anu.edu.au; Latham, S. J.

Dual-energy computed tomography and the Alvarez and Macovski [Phys. Med. Biol. 21, 733 (1976)] transmitted intensity (AMTI) model were used in this study to estimate the maps of density (ρ) and atomic number (Z) of mineralogical samples. In this method, the attenuation coefficients are represented [Alvarez and Macovski, Phys. Med. Biol. 21, 733 (1976)] in the form of the two most important interactions of X-rays with atoms that is, photoelectric absorption (PE) and Compton scattering (CS). This enables material discrimination as PE and CS are, respectively, dependent on the atomic number (Z) and density (ρ) of materials [Alvarez and Macovski,more » Phys. Med. Biol. 21, 733 (1976)]. Dual-energy imaging is able to identify sample materials even if the materials have similar attenuation coefficients at single-energy spectrum. We use the full model rather than applying one of several applied simplified forms [Alvarez and Macovski, Phys. Med. Biol. 21, 733 (1976); Siddiqui et al., SPE Annual Technical Conference and Exhibition (Society of Petroleum Engineers, 2004); Derzhi, U.S. patent application 13/527,660 (2012); Heismann et al., J. Appl. Phys. 94, 2073–2079 (2003); Park and Kim, J. Korean Phys. Soc. 59, 2709 (2011); Abudurexiti et al., Radiol. Phys. Technol. 3, 127–135 (2010); and Kaewkhao et al., J. Quant. Spectrosc. Radiat. Transfer 109, 1260–1265 (2008)]. This paper describes the tomographic reconstruction of ρ and Z maps of mineralogical samples using the AMTI model. The full model requires precise knowledge of the X-ray energy spectra and calibration of PE and CS constants and exponents of atomic number and energy that were estimated based on fits to simulations and calibration measurements. The estimated ρ and Z images of the samples used in this paper yield average relative errors of 2.62% and 1.19% and maximum relative errors of 2.64% and 7.85%, respectively. Furthermore, we demonstrate that the method accounts for the beam hardening effect in density (ρ) and atomic number (Z) reconstructions to a significant extent.« less

Teaching physiology and the World Wide Web: electrochemistry and electrophysiology on the Internet.

PubMed

Dwyer, T M; Fleming, J; Randall, J E; Coleman, T G

1997-12-01

Students seek active learning experiences that can rapidly impart relevant information in the most convenient way possible. Computer-assisted education can now use the resources of the World Wide Web to convey the important characteristics of events as elemental as the physical properties of osmotically active particles in the cell and as complex as the nerve action potential or the integrative behavior of the intact organism. We have designed laboratory exercises that introduce first-year medical students to membrane and action potentials, as well as the more complex example of integrative physiology, using the dynamic properties of computer simulations. Two specific examples are presented. The first presents the physical laws that apply to osmotic, chemical, and electrical gradients, leading to the development of the concept of membrane potentials; this module concludes with the simulation of the ability of the sodium-potassium pump to establish chemical gradients and maintain cell volume. The second module simulates the action potential according to the Hodgkin-Huxley model, illustrating the concepts of threshold, inactivation, refractory period, and accommodation. Students can access these resources during the scheduled laboratories or on their own time via our Web site on the Internet (http./(/)phys-main.umsmed.edu) by using the World Wide Web protocol. Accurate version control is possible because one valid, but easily edited, copy of the labs exists at the Web site. A common graphical interface is possible through the use of the Hypertext mark-up language. Platform independence is possible through the logical and arithmetic calculations inherent to graphical browsers and the Javascript computer language. The initial success of this program indicates that medical education can be very effective both by the use of accurate simulations and by the existence of a universally accessible Internet resource.

SIP: A Web-Based Astronomical Image Processing Program

NASA Astrophysics Data System (ADS)

Simonetti, J. H.

1999-12-01

I have written an astronomical image processing and analysis program designed to run over the internet in a Java-compatible web browser. The program, Sky Image Processor (SIP), is accessible at the SIP webpage (http://www.phys.vt.edu/SIP). Since nothing is installed on the user's machine, there is no need to download upgrades; the latest version of the program is always instantly available. Furthermore, the Java programming language is designed to work on any computer platform (any machine and operating system). The program could be used with students in web-based instruction or in a computer laboratory setting; it may also be of use in some research or outreach applications. While SIP is similar to other image processing programs, it is unique in some important respects. For example, SIP can load images from the user's machine or from the Web. An instructor can put images on a web server for students to load and analyze on their own personal computer. Or, the instructor can inform the students of images to load from any other web server. Furthermore, since SIP was written with students in mind, the philosophy is to present the user with the most basic tools necessary to process and analyze astronomical images. Images can be combined (by addition, subtraction, multiplication, or division), multiplied by a constant, smoothed, cropped, flipped, rotated, and so on. Statistics can be gathered for pixels within a box drawn by the user. Basic tools are available for gathering data from an image which can be used for performing simple differential photometry, or astrometry. Therefore, students can learn how astronomical image processing works. Since SIP is not part of a commercial CCD camera package, the program is written to handle the most common denominator image file, the FITS format.

Linearly scaling and almost Hamiltonian dielectric continuum molecular dynamics simulations through fast multipole expansions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lorenzen, Konstantin; Mathias, Gerald; Tavan, Paul, E-mail: tavan@physik.uni-muenchen.de

2015-11-14

Hamiltonian Dielectric Solvent (HADES) is a recent method [S. Bauer et al., J. Chem. Phys. 140, 104103 (2014)] which enables atomistic Hamiltonian molecular dynamics (MD) simulations of peptides and proteins in dielectric solvent continua. Such simulations become rapidly impractical for large proteins, because the computational effort of HADES scales quadratically with the number N of atoms. If one tries to achieve linear scaling by applying a fast multipole method (FMM) to the computation of the HADES electrostatics, the Hamiltonian character (conservation of total energy, linear, and angular momenta) may get lost. Here, we show that the Hamiltonian character of HADESmore » can be almost completely preserved, if the structure-adapted fast multipole method (SAMM) as recently redesigned by Lorenzen et al. [J. Chem. Theory Comput. 10, 3244-3259 (2014)] is suitably extended and is chosen as the FMM module. By this extension, the HADES/SAMM forces become exact gradients of the HADES/SAMM energy. Their translational and rotational invariance then guarantees (within the limits of numerical accuracy) the exact conservation of the linear and angular momenta. Also, the total energy is essentially conserved—up to residual algorithmic noise, which is caused by the periodically repeated SAMM interaction list updates. These updates entail very small temporal discontinuities of the force description, because the employed SAMM approximations represent deliberately balanced compromises between accuracy and efficiency. The energy-gradient corrected version of SAMM can also be applied, of course, to MD simulations of all-atom solvent-solute systems enclosed by periodic boundary conditions. However, as we demonstrate in passing, this choice does not offer any serious advantages.« less

A highly optimized code for calculating atomic data at neutron star magnetic field strengths using a doubly self-consistent Hartree-Fock-Roothaan method

NASA Astrophysics Data System (ADS)

Schimeczek, C.; Engel, D.; Wunner, G.

2012-07-01

Our previously published code for calculating energies and bound-bound transitions of medium-Z elements at neutron star magnetic field strengths [D. Engel, M. Klews, G. Wunner, Comput. Phys. Comm. 180 (2009) 302-311] was based on the adiabatic approximation. It assumes a complete decoupling of the (fast) gyration of the electrons under the action of the magnetic field and the (slow) bound motion along the field under the action of the Coulomb forces. For the single-particle orbitals this implied that each is a product of a Landau state and an (unknown) longitudinal wave function whose B-spline coefficients were determined self-consistently by solving the Hartree-Fock equations for the many-electron problem on a finite-element grid. In the present code we go beyond the adiabatic approximation, by allowing the transverse part of each orbital to be a superposition of Landau states, while assuming that the longitudinal part can be approximated by the same wave function in each Landau level. Inserting this ansatz into the energy variational principle leads to a system of coupled equations in which the B-spline coefficients depend on the weights of the individual Landau states, and vice versa, and which therefore has to be solved in a doubly self-consistent manner. The extended ansatz takes into account the back-reaction of the Coulomb motion of the electrons along the field direction on their motion in the plane perpendicular to the field, an effect which cannot be captured by the adiabatic approximation. The new code allows for the inclusion of up to 8 Landau levels. This reduces the relative error of energy values as compared to the adiabatic approximation results by typically a factor of three (1/3 of the original error), and yields accurate results also in regions of lower neutron star magnetic field strengths where the adiabatic approximation fails. Further improvements in the code are a more sophisticated choice of the initial wave functions, which takes into account the shielding of the core potential for outer electrons by inner electrons, and an optimal finite-element decomposition of each individual longitudinal wave function. These measures largely enhance the convergence properties compared to the previous code, and lead to speed-ups by factors up to two orders of magnitude compared with the implementation of the Hartree-Fock-Roothaan method used by Engel and Wunner in [D. Engel, G. Wunner, Phys. Rev. A 78 (2008) 032515]. New version program summaryProgram title: HFFER II Catalogue identifier: AECC_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AECC_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: v 55 130 No. of bytes in distributed program, including test data, etc.: 293 700 Distribution format: tar.gz Programming language: Fortran 95 Computer: Cluster of 1-13 HP Compaq dc5750 Operating system: Linux Has the code been vectorized or parallelized?: Yes, parallelized using MPI directives. RAM: 1 GByte per node Classification: 2.1 External routines: MPI/GFortran, LAPACK, BLAS, FMlib (included in the package) Catalogue identifier of previous version: AECC_v1_0 Journal reference of previous version: Comput. Phys. Comm. 180 (2009) 302 Does the new version supersede the previous version?: Yes Nature of problem: Quantitative modellings of features observed in the X-ray spectra of isolated magnetic neutron stars are hampered by the lack of sufficiently large and accurate databases for atoms and ions up to the last fusion product, iron, at strong magnetic field strengths. Our code is intended to provide a powerful tool for calculating energies and oscillator strengths of medium-Z atoms and ions at neutron star magnetic field strengths with sufficient accuracy in a routine way to create such databases. Solution method: The Slater determinants of the atomic wave functions are constructed from single-particle orbitals ψi which are products of a wave function in the z direction (the direction of the magnetic field) and an expansion of the wave function perpendicular to the direction of the magnetic field in terms of Landau states, ψi(ρ,φ,z)=Pi(z)∑n=0NLtinϕni(ρ,φ). The tin are expansion coefficients, and the expansion is cut off at some maximum Landau level quantum number n=NL. In the previous version of the code only the lowest Landau level was included (NL=0), in the new version NL can take values of up to 7. As in the previous version of the code, the longitudinal wave functions are expanded in terms of sixth-order B-splines on finite elements on the z axis, with a combination of equidistant and quadratically widening element borders. Both the B-spline expansion coefficients and the Landau weights tin of all orbitals have to be determined in a doubly self-consistent way: For a given set of Landau weights tin, the system of linear equations for the B-spline expansion coefficients, which is equivalent to the Hartree-Fock equations for the longitudinal wave functions, is solved numerically. In the second step, for frozen B-spline coefficients new Landau weights are determined by minimizing the total energy with respect to the Landau expansion coefficients. Both steps require solving non-linear eigenvalue problems of Roothaan type. The procedure is repeated until convergence of both the B-spline coefficients and the Landau weights is achieved. Reasons for new version: The former version of the code was restricted to the adiabatic approximation, which assumes the quantum dynamics of the electrons in the plane perpendicular to the magnetic field to be fixed in the lowest Landau level, n=0. This approximation is valid only if the magnetic field strengths are large compared to the reference magnetic field BZ, for a nuclear charge Z,BZ=Z24.70108×105 T. Summary of revisions: In the new version, the transverse parts of the orbitals are expanded in terms of Landau states up to n=7, and the expansion coefficients are determined, together with the longitudinal wave functions, in a doubly self-consistent way. Thus the back-reaction of the quantum dynamics along the magnetic field direction on the quantum dynamics in the plane perpendicular to it is taken into account. The new ansatz not only increases the accuracy of the results for energy values and transition strengths obtained so far, but also allows their calculation for magnetic field strengths down to B≳BZ, where the adiabatic approximation fails. Restrictions: Intense magnetic field strengths are required, since the expansion of the transverse single-particle wave functions using 8 Landau levels will no longer produce accurate results if the scaled magnetic field strength parameter βZ=B/BZ becomes much smaller than unity. Unusual features: A huge program speed-up is achieved by making use of pre-calculated binary files. These can be calculated with additional programs provided with this package. Running time: 1-30 min.

An adaptive maneuvering logic computer program for the simulation of one-on-one air-to-air combat. Volume 1: General description

NASA Technical Reports Server (NTRS)

Burgin, G. H.; Fogel, L. J.; Phelps, J. P.

1975-01-01

A technique for computer simulation of air combat is described. Volume 1 decribes the computer program and its development in general terms. Two versions of the program exist. Both incorporate a logic for selecting and executing air combat maneuvers with performance models of specific fighter aircraft. In the batch processing version the flight paths of two aircraft engaged in interactive aerial combat and controlled by the same logic are computed. The realtime version permits human pilots to fly air-to-air combat against the adaptive maneuvering logic (AML) in Langley Differential Maneuvering Simulator (DMS). Volume 2 consists of a detailed description of the computer programs.

A comparative study of the single-mode Richtmyer-Meshkov instability

NASA Astrophysics Data System (ADS)

Bai, X.; Deng, X.-L.; Jiang, L.

2018-07-01

In this work, the single-mode Richtmyer-Meshkov instability is studied numerically to find a reasonable nonlinear theoretical model which can be applied to predict the interface evolution from the linear stage to the early nonlinear stage. The cut-cell-based sharp-interface methods MuSiC+ (Chang et al. in J Comput Phys 242:946-990, 2013) and CCGF (Bai and Deng in Adv Appl Math Mech 9(5):1052-1075, 2017) are applied to generate numerical results for comparisons. Classical Air-SF6 and Air-Helium conditions are applied in this study, and initial amplitude and Atwood number are varied for comparison. Comparisons to the simulation results from the literature show the applicability of MuSiC+ and CCGF. Comparisons to the nonlinear theoretical models show that ZS (Zhang and Sohn in Phys Lett A 212:149-155, 1996; Phys Fluids 9:1106-1124, 1997), SEA (Sadot et al. in Phys Rev Lett 80:1654-1657, 1998), and DR (Dimonte and Ramaprabhu in Phys Fluids 22:014104, 2010) models are valid for both spike and bubble growth rates, and MIK (Mikaelian in Phys Rev E 67:026319, 2003) and ZG (Zhang and Guo in J Fluid Mech 786:47-61, 2016) models are valid for bubble growth rate, when the initial perturbation is small and the Atwood number is low, but only the DR model is applicable for both spike and bubble growth rates when the initial perturbation amplitude and the Atwood number are large. A new term of non-dimensional initial perturbation amplitude is presented and multiplied to the DR model to get a unified fitted DR model, which gives consistent results to the simulation ones for small and large initial amplitudes.

iNuc-PhysChem: A Sequence-Based Predictor for Identifying Nucleosomes via Physicochemical Properties

PubMed Central

Feng, Peng-Mian; Ding, Chen; Zuo, Yong-Chun; Chou, Kuo-Chen

2012-01-01

Nucleosome positioning has important roles in key cellular processes. Although intensive efforts have been made in this area, the rules defining nucleosome positioning is still elusive and debated. In this study, we carried out a systematic comparison among the profiles of twelve DNA physicochemical features between the nucleosomal and linker sequences in the Saccharomyces cerevisiae genome. We found that nucleosomal sequences have some position-specific physicochemical features, which can be used for in-depth studying nucleosomes. Meanwhile, a new predictor, called iNuc-PhysChem, was developed for identification of nucleosomal sequences by incorporating these physicochemical properties into a 1788-D (dimensional) feature vector, which was further reduced to a 884-D vector via the IFS (incremental feature selection) procedure to optimize the feature set. It was observed by a cross-validation test on a benchmark dataset that the overall success rate achieved by iNuc-PhysChem was over 96% in identifying nucleosomal or linker sequences. As a web-server, iNuc-PhysChem is freely accessible to the public at http://lin.uestc.edu.cn/server/iNuc-PhysChem. For the convenience of the vast majority of experimental scientists, a step-by-step guide is provided on how to use the web-server to get the desired results without the need to follow the complicated mathematics that were presented just for the integrity in developing the predictor. Meanwhile, for those who prefer to run predictions in their own computers, the predictor's code can be easily downloaded from the web-server. It is anticipated that iNuc-PhysChem may become a useful high throughput tool for both basic research and drug design. PMID:23144709

A comparative study of the single-mode Richtmyer-Meshkov instability

NASA Astrophysics Data System (ADS)

Bai, X.; Deng, X.-L.; Jiang, L.

2017-11-01

In this work, the single-mode Richtmyer-Meshkov instability is studied numerically to find a reasonable nonlinear theoretical model which can be applied to predict the interface evolution from the linear stage to the early nonlinear stage. The cut-cell-based sharp-interface methods MuSiC+ (Chang et al. in J Comput Phys 242:946-990, 2013) and CCGF (Bai and Deng in Adv Appl Math Mech 9(5):1052-1075, 2017) are applied to generate numerical results for comparisons. Classical Air-SF6 and Air-Helium conditions are applied in this study, and initial amplitude and Atwood number are varied for comparison. Comparisons to the simulation results from the literature show the applicability of MuSiC+ and CCGF. Comparisons to the nonlinear theoretical models show that ZS (Zhang and Sohn in Phys Lett A 212:149-155, 1996; Phys Fluids 9:1106-1124, 1997), SEA (Sadot et al. in Phys Rev Lett 80:1654-1657, 1998), and DR (Dimonte and Ramaprabhu in Phys Fluids 22:014104, 2010) models are valid for both spike and bubble growth rates, and MIK (Mikaelian in Phys Rev E 67:026319, 2003) and ZG (Zhang and Guo in J Fluid Mech 786:47-61, 2016) models are valid for bubble growth rate, when the initial perturbation is small and the Atwood number is low, but only the DR model is applicable for both spike and bubble growth rates when the initial perturbation amplitude and the Atwood number are large. A new term of non-dimensional initial perturbation amplitude is presented and multiplied to the DR model to get a unified fitted DR model, which gives consistent results to the simulation ones for small and large initial amplitudes.

COOL: A code for Dynamic Monte Carlo Simulation of molecular dynamics

NASA Astrophysics Data System (ADS)

Barletta, Paolo

2012-02-01

Cool is a program to simulate evaporative and sympathetic cooling for a mixture of two gases co-trapped in an harmonic potential. The collisions involved are assumed to be exclusively elastic, and losses are due to evaporation from the trap. Each particle is followed individually in its trajectory, consequently properties such as spatial densities or energy distributions can be readily evaluated. The code can be used sequentially, by employing one output as input for another run. The code can be easily generalised to describe more complicated processes, such as the inclusion of inelastic collisions, or the possible presence of more than two species in the trap. New version program summaryProgram title: COOL Catalogue identifier: AEHJ_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEHJ_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 1 097 733 No. of bytes in distributed program, including test data, etc.: 18 425 722 Distribution format: tar.gz Programming language: C++ Computer: Desktop Operating system: Linux RAM: 500 Mbytes Classification: 16.7, 23 Catalogue identifier of previous version: AEHJ_v1_0 Journal reference of previous version: Comput. Phys. Comm. 182 (2011) 388 Does the new version supersede the previous version?: Yes Nature of problem: Simulation of the sympathetic process occurring for two molecular gases co-trapped in a deep optical trap. Solution method: The Direct Simulation Monte Carlo method exploits the decoupling, over a short time period, of the inter-particle interaction from the trapping potential. The particle dynamics is thus exclusively driven by the external optical field. The rare inter-particle collisions are considered with an acceptance/rejection mechanism, that is, by comparing a random number to the collisional probability defined in terms of the inter-particle cross section and centre-of-mass energy. All particles in the trap are individually simulated so that at each time step a number of useful quantities, such as the spatial densities or the energy distributions, can be readily evaluated. Reasons for new version: A number of issues made the old version very difficult to be ported on different architectures, and impossible to compile on Windows. Furthermore, the test runs results could only be replicated poorly, as a consequence of the simulations being very sensitive to the machine background noise. In practise, as the particles are simulated for billions and billions of steps, the consequence of a small difference in the initial conditions due to the finiteness of double precision real can have macroscopic effects in the output. This is not a problem in its own right, but a feature of such simulations. However, for sake of completeness we have introduced a quadruple precision version of the code which yields the same results independently of the software used to compile it, or the hardware architecture where the code is run. Summary of revisions: A number of bugs in the dynamic memory allocation have been detected and removed, mostly in the cool.cpp file. All files have been renamed with a .cpp ending, rather than .c++, to make them compatible with Windows. The Random Number Generator routine, which is the computational core of the algorithm, has been re-written in C++, and there is no need any longer for cross FORTRAN-C++ compilation. A quadruple precision version of the code is provided alongside the original double precision one. The makefile allows the user to choose which one to compile by setting the switch PRECISION to either double or quad. The source code and header files have been organised into directories to make the code file system look neater. Restrictions: The in-trap motion of the particles is treated classically. Running time: The running time is relatively short, 1-2 hours. However it is convenient to replicate each simulation several times with different initialisations of the random sequence.

COSMIC monthly progress report

NASA Technical Reports Server (NTRS)

1993-01-01

Activities of the Computer Software Management and Information Center (COSMIC) are summarized for the month of August, 1993. Tables showing the current inventory of programs available from COSMIC are presented and program processing and evaluation activities are discussed. Ten articles were prepared for publication in the NASA Tech Brief Journal. These articles (included in this report) describe the following software items: (1) MOM3D - A Method of Moments Code for Electromagnetic Scattering (UNIX Version); (2) EM-Animate - Computer Program for Displaying and Animating the Steady-State Time-Harmonic Electromagnetic Near Field and Surface-Current Solutions; (3) MOM3D - A Method of Moments Code for Electromagnetic Scattering (IBM PC Version); (4) M414 - MIL-STD-414 Variable Sampling Procedures Computer Program; (5) MEDOF - Minimum Euclidean Distance Optimal Filter; (6) CLIPS 6.0 - C Language Integrated Production System, Version 6.0 (Macintosh Version); (7) CLIPS 6.0 - C Language Integrated Production System, Version 6.0 (IBM PC Version); (8) CLIPS 6.0 - C Language Integrated Production System, Version 6.0 (UNIX Version); (9) CLIPS 6.0 - C Language Integrated Production System, Version 6.0 (DEC VAX VMS Version); and (10) TFSSRA - Thick Frequency Selective Surface with Rectangular Apertures. Activities in the areas of marketing, customer service, benefits identification, maintenance and support, and dissemination are also described along with a budget summary.

Relativistically induced transparency acceleration of light ions by an ultrashort laser pulse interacting with a heavy-ion-plasma density gradient.

PubMed

Sahai, Aakash A; Tsung, Frank S; Tableman, Adam R; Mori, Warren B; Katsouleas, Thomas C

2013-10-01

The relativistically induced transparency acceleration (RITA) scheme of proton and ion acceleration using laser-plasma interactions is introduced, modeled, and compared to the existing schemes. Protons are accelerated with femtosecond relativistic pulses to produce quasimonoenergetic bunches with controllable peak energy. The RITA scheme works by a relativistic laser inducing transparency [Akhiezer and Polovin, Zh. Eksp. Teor. Fiz 30, 915 (1956); Kaw and Dawson, Phys. Fluids 13, 472 (1970); Max and Perkins, Phys. Rev. Lett. 27, 1342 (1971)] to densities higher than the cold-electron critical density, while the background heavy ions are stationary. The rising laser pulse creates a traveling acceleration structure at the relativistic critical density by ponderomotively [Lindl and Kaw, Phys. Fluids 14, 371 (1971); Silva et al., Phys. Rev. E 59, 2273 (1999)] driving a local electron density inflation, creating an electron snowplow and a co-propagating electrostatic potential. The snowplow advances with a velocity determined by the rate of the rise of the laser's intensity envelope and the heavy-ion-plasma density gradient scale length. The rising laser is incrementally rendered transparent to higher densities such that the relativistic-electron plasma frequency is resonant with the laser frequency. In the snowplow frame, trace density protons reflect off the electrostatic potential and get snowplowed, while the heavier background ions are relatively unperturbed. Quasimonoenergetic bunches of velocity equal to twice the snowplow velocity can be obtained and tuned by controlling the snowplow velocity using laser-plasma parameters. An analytical model for the proton energy as a function of laser intensity, rise time, and plasma density gradient is developed and compared to 1D and 2D PIC OSIRIS [Fonseca et al., Lect. Note Comput. Sci. 2331, 342 (2002)] simulations. We model the acceleration of protons to GeV energies with tens-of-femtoseconds laser pulses of a few petawatts. The scaling of proton energy with laser power compares favorably to other mechanisms for ultrashort pulses [Schreiber et al., Phys. Rev. Lett. 97, 045005 (2006); Esirkepov et al., Phys. Rev. Lett. 92, 175003 (2004); Silva et al., Phys. Rev. Lett. 92, 015002 (2004); Fiuza et al., Phys. Rev. Lett. 109, 215001 (2012)].

micrOMEGAs 2.0: A program to calculate the relic density of dark matter in a generic model

NASA Astrophysics Data System (ADS)

Bélanger, G.; Boudjema, F.; Pukhov, A.; Semenov, A.

2007-03-01

micrOMEGAs 2.0 is a code which calculates the relic density of a stable massive particle in an arbitrary model. The underlying assumption is that there is a conservation law like R-parity in supersymmetry which guarantees the stability of the lightest odd particle. The new physics model must be incorporated in the notation of CalcHEP, a package for the automatic generation of squared matrix elements. Once this is done, all annihilation and coannihilation channels are included automatically in any model. Cross-sections at v=0, relevant for indirect detection of dark matter, are also computed automatically. The package includes three sample models: the minimal supersymmetric standard model (MSSM), the MSSM with complex phases and the NMSSM. Extension to other models, including non-supersymmetric models, is described. Program summaryTitle of program:micrOMEGAs2.0 Catalogue identifier:ADQR_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADQR_v2_0 Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Computers for which the program is designed and others on which it has been tested:PC, Alpha, Mac, Sun Operating systems under which the program has been tested:UNIX (Linux, OSF1, SunOS, Darwin, Cygwin) Programming language used:C and Fortran Memory required to execute with typical data:17 MB depending on the number of processes required No. of processors used:1 Has the code been vectorized or parallelized:no No. of lines in distributed program, including test data, etc.:91 778 No. of bytes in distributed program, including test data, etc.:1 306 726 Distribution format:tar.gz External routines/libraries used:no Catalogue identifier of previous version:ADQR_v1_3 Journal reference of previous version:Comput. Phys. Comm. 174 (2006) 577 Does the new version supersede the previous version:yes Nature of physical problem:Calculation of the relic density of the lightest stable particle in a generic new model of particle physics. Method of solution: In numerically solving the evolution equation for the density of dark matter, relativistic formulae for the thermal average are used. All tree-level processes for annihilation and coannihilation of new particles in the model are included. The cross-sections for all processes are calculated exactly with CalcHEP after definition of a model file. Higher-order QCD corrections to Higgs couplings to quark pairs are included. Reasons for the new version:There are many models of new physics that propose a candidate for dark matter besides the much studied minimal supersymmetric standard model. This new version not only incorporates extensions of the MSSM, such as the MSSM with complex phases, or the NMSSM which contains an extra singlet superfield but also gives the possibility for the user to incorporate easily a new model. For this the user only needs to redefine appropriately a new model file. Summary of revisions:Possibility to include in the package any particle physics model with a discrete symmetry that guarantees the stability of the cold dark matter candidate (LOP) and to compute the relic density of CDM. Compute automatically the cross-sections for annihilation of the LOP at small velocities into SM final states and provide the energy spectra for γ,e,p¯,ν final states. For the MSSM with input parameters defined at the GUT scale, the interface with any of the spectrum calculator codes reads an input file in the SUSY Les Houches Accord format (SLHA). Implementation of the MSSM with complex parameters (CPV-MSSM) with an interface to CPsuperH to calculate the spectrum. Routine to calculate the electric dipole moment of the electron in the CPV-MSSM. In the NMSSM, new interface compatible with NMHDECAY2.1. Typical running time:0.2 sec Unusual features of the program:Depending on the parameters of the model, the program generates additional new code, compiles it and loads it dynamically.

Generating series for GUE correlators

NASA Astrophysics Data System (ADS)

Dubrovin, Boris; Yang, Di

2017-11-01

We extend to the Toda lattice hierarchy the approach of Bertola et al. (Phys D Nonlinear Phenom 327:30-57, 2016; IMRN, 2016) to computation of logarithmic derivatives of tau-functions in terms of the so-called matrix resolvents of the corresponding difference Lax operator. As a particular application we obtain explicit generating series for connected GUE correlators. On this basis an efficient recursive procedure for computing the correlators in full genera is developed.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Umino, Satoru; Takahashi, Hideaki, E-mail: hideaki@m.tohoku.ac.jp; Morita, Akihiro

In a recent work, we developed a method [H. Takahashi et al., J. Chem. Phys. 143, 084104 (2015)] referred to as exchange-core function (ECF) approach, to compute exchange repulsion E{sub ex} between solute and solvent in the framework of the quantum mechanical (QM)/molecular mechanical (MM) method. The ECF, represented with a Slater function, plays an essential role in determining E{sub ex} on the basis of the overlap model. In the work of Takahashi et al. [J. Chem. Phys. 143, 084104 (2015)], it was demonstrated that our approach is successful in computing the hydrogen bond energies of minimal QM/MM systems includingmore » a cationic QM solute. We provide in this paper the extension of the ECF approach to the free energy calculation in condensed phase QM/MM systems by combining the ECF and the QM/MM-ER approach [H. Takahashi et al., J. Chem. Phys. 121, 3989 (2004)]. By virtue of the theory of solutions in energy representation, the free energy contribution δμ{sub ex} from the exchange repulsion was naturally formulated. We found that the ECF approach in combination with QM/MM-ER gives a substantial improvement on the calculation of the hydration free energy of a hydronium ion. This can be attributed to the fact that the ECF reasonably realizes the contraction of the electron density of the cation due to the deficit of an electron.« less

Implementing Simulation Design of Experiments and Remote Execution on a High Performance Computing Cluster

DTIC Science & Technology

2007-09-01

example, an application developed in Sun’s Netbeans [2007] integrated development environment (IDE) uses Swing class object for graphical user... Netbeans Version 5.5.1 [Computer Software]. Santa Clara, CA: Sun Microsystems. Process Modeler Version 7.0 [Computer Software]. Santa Clara, Ca

VACTIV: A graphical dialog based program for an automatic processing of line and band spectra

NASA Astrophysics Data System (ADS)

Zlokazov, V. B.

2013-05-01

The program VACTIV-Visual ACTIV-has been developed for an automatic analysis of spectrum-like distributions, in particular gamma-ray spectra or alpha-spectra and is a standard graphical dialog based Windows XX application, driven by a menu, mouse and keyboard. On the one hand, it was a conversion of an existing Fortran program ACTIV [1] to the DELPHI language; on the other hand, it is a transformation of the sequential syntax of Fortran programming to a new object-oriented style, based on the organization of event interactions. New features implemented in the algorithms of both the versions consisted in the following as peak model both an analytical function and a graphical curve could be used; the peak search algorithm was able to recognize not only Gauss peaks but also peaks with an irregular form; both narrow peaks (2-4 channels) and broad ones (50-100 channels); the regularization technique in the fitting guaranteed a stable solution in the most complicated cases of strongly overlapping or weak peaks. The graphical dialog interface of VACTIV is much more convenient than the batch mode of ACTIV. [1] V.B. Zlokazov, Computer Physics Communications, 28 (1982) 27-37. NEW VERSION PROGRAM SUMMARYProgram Title: VACTIV Catalogue identifier: ABAC_v2_0 Licensing provisions: no Programming language: DELPHI 5-7 Pascal. Computer: IBM PC series. Operating system: Windows XX. RAM: 1 MB Keywords: Nuclear physics, spectrum decomposition, least squares analysis, graphical dialog, object-oriented programming. Classification: 17.6. Catalogue identifier of previous version: ABAC_v1_0 Journal reference of previous version: Comput. Phys. Commun. 28 (1982) 27 Does the new version supersede the previous version?: Yes. Nature of problem: Program VACTIV is intended for precise analysis of arbitrary spectrum-like distributions, e.g. gamma-ray and X-ray spectra and allows the user to carry out the full cycle of automatic processing of such spectra, i.e. calibration, automatic peak search and estimation of parameters of interest. VACTIV can run on any standard modern laptop. Reasons for the new version: At the time of its creation (1999) VACTIV was seemingly the first attempt to apply the newest programming languages and styles to systems of spectrum analysis. Its goal was to both get a convenient and efficient technique for data processing, and to elaborate the formalism of spectrum analysis in terms of classes, their properties, their methods and events of an object-oriented programming language. Summary of revisions: Compared with ACTIV, VACTIV preserves all the mathematical algorithms, but provides the user with all the benefits of an interface, based on a graphical dialog. It allows him to make a quick intervention in the work of the program; in particular, to carry out the on-line control of the fitting process: depending on the intermediate results and using the visual form of data representation, to change the conditions for the fitting and so achieve the optimum performance, selecting the optimum strategy. To find the best conditions for the fitting one can compress the spectrum, delete the blunders from it, smooth it using a high-frequency spline filter and build the background using a low-frequency spline filter; use not only automatic methods for the blunder deletion, the peak search, the peak model forming and the calibration, but also use manual mouse clicking on the spectrum graph. Restrictions: To enhance the reliability and portability of the program the majority of the most important arrays have a static allocation; all the arrays are allocated with a surplus, and the total pool of the program is restricted only by the size of the computer virtual memory. A spectrum has the static size of 32 K real words. The maximum size of the least-square matrix is 314 (the maximum number of fitted parameters per one analyzed spectrum interval, not for the whole spectrum), from which it follows that the maximum number of peaks in one spectrum interval is 154. The maximum total number of peaks in the spectrum is not restricted. Running time: The calculation time is negligibly small compared with the time for the dialog; using ini-files the program can be partly used in a semi-dialog mode.

tweezercalib 2.1: Faster version of MatLab package for precise calibration of optical tweezers

NASA Astrophysics Data System (ADS)

Hansen, Poul Martin; Tolic-Nørrelykke, Iva Marija; Flyvbjerg, Henrik; Berg-Sørensen, Kirstine

2006-10-01

New version program summaryTitle of program: tweezercalib Catalogue identifier:ADTV_v2_1 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADTV_v2_1 Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Licensing provisions:no No. of lines in distributed program, including test data, etc.: 134 188 No. of bytes in distributed program, including test data, etc.: 1 050 368 Distribution format: tar.gz Programming language: MatLab (Mathworks Inc.), standard license Computer:General computer running MatLab (Mathworks Inc.) Operating system:Windows2000, Windows-XP, Linux RAM:Of order four times the size of the data file Classification:3, 4.14, 18, 23 Catalogue identifier of previous version: ADTV_v2_0 Journal reference of previous version: Comput. Phys. Comm. 174 (2006) 518 Does the new version supersede the previous version?: yes Nature of problem:Calibrate optical tweezers with precision by fitting theory to experimental power spectrum of position of bead doing Brownian motion in incompressible fluid, possibly near microscope cover slip, while trapped in optical tweezers. Thereby determine spring constant of optical trap and conversion factor for arbitrary-units-to-nanometers for detection system. The theoretical underpinnings of the procedure may be found in Ref. [3]. Solution method:Elimination of cross-talk between quadrant photo-diodes, output channels for positions (optional). Check that distribution of recorded positions agrees with Boltzmann distribution of bead in harmonic trap. Data compression and noise reduction by blocking method applied to power spectrum. Full accounting for hydrodynamic effects; Frequency-dependent drag force and interaction with nearby cover slip (optional). Full accounting for electronic filters (optional), for "virtual filtering" caused by detection system (optional). Full accounting for aliasing caused by finite sampling rate (optional). Standard non-linear least-squares fitting with custom written routines based on Refs. [1,2]. Statistical support for fit is given, with several plots facilitating inspection of consistency and quality of data and fit. Reasons for the new version:Recent progress in the field has demonstrated a better approximation of the formula for the theoretical power spectrum with corrections due to frequency dependence of motion and distance to a surface nearby. Summary of revisions:The expression for the theoretical power spectrum when accounting for corrections to Stokes law, P(f), has been updated to agree with a better approximation of the theoretical spectrum, as discussed in Ref. [4] The units of the kinematic viscosity applied in the program is now stated in the input window. Greek letters and exponents are inserted in the input window. The graphical output has improved: The figures now bear a meaningful title and four figures that test the quality of the fit are now combined in one figure with four parts. Restrictions: Data should be positions of bead doing Brownian motion while held by optical tweezers. For high precision in final results, data should be time series measured over a long time, with sufficiently high experimental sampling rate; The sampling rate should be well above the characteristic frequency of the trap, the so-called corner frequency. Thus, the sampling frequency should typically be larger than 10 kHz. The Fast Fourier Transform used works optimally when the time series contain 2 data points, and long measurement time is obtained with n>12-15. Finally, the optics should be set to ensure a harmonic trapping potential in the range of positions visited by the bead. The fitting procedure checks for harmonic potential. Running time:seconds ReferencesJ. Nocedal, Y.x. Yuan, Combining trust region and line search techniques, Technical Report OTC 98/04, Optimization Technology Center, 1998. W.H. Press, B.P. Flannery, S.A. Teukolsky, W.T. Vetterling, Numerical Recipes. The Art of Scientific Computing, Cambridge University Press, Cambridge, 1986. (The theoretical underpinnings for the procedure) K. Berg-Sørensen and Henrik Flyvbjerg, Power spectrum analysis for optical tweezers, Rev. Sci. Ins. 75 (2004) 594-612. S.F. Tolic-Nørrelykke, et al., Calibration of optical tweezers with positions detection in the back-focal-plane, arXiv:physics/0603037 v2, 2006.

Feasibility study for using an extended three-wave model to simulate plasma-based backward Raman amplification in one spatial dimension

NASA Astrophysics Data System (ADS)

Wang, T.-L.; Michta, D.; Lindberg, R. R.; Charman, A. E.; Martins, S. F.; Wurtele, J. S.

2009-12-01

Results are reported of a one-dimensional simulation study comparing the modeling capability of a recently formulated extended three-wave model [R. R. Lindberg, A. E. Charman, and J. S. Wurtele, Phys. Plasmas 14, 122103 (2007); Phys. Plasmas 15, 055911 (2008)] to that of a particle-in-cell (PIC) code, as well as to a more conventional three-wave model, in the context of the plasma-based backward Raman amplification (PBRA) [G. Shvets, N. J. Fisch, A. Pukhov et al., Phys. Rev. Lett. 81, 4879 (1998); V. M. Malkin, G. Shvets, and N. J. Fisch, Phys. Rev. Lett. 82, 4448 (1999); Phys. Rev. Lett. 84, 1208 (2000)]. The extended three-wave model performs essentially as well as or better than a conventional three-wave description in all temperature regimes tested, and significantly better at the higher temperatures studied, while the computational savings afforded by the extended three-wave model make it a potentially attractive tool that can be used prior to or in conjunction with PIC simulations to model the kinetic effects of PBRA for nonrelativistic laser pulses interacting with underdense thermal plasmas. Very fast but reasonably accurate at moderate plasma temperatures, this model may be used to perform wide-ranging parameter scans or other exploratory analyses quickly and efficiently, in order to guide subsequent simulation via more accurate if intensive PIC techniques or other algorithms approximating the full Vlasov-Maxwell equations.

Short-pulse laser amplification and saturation using stimulated Raman scattering

NASA Astrophysics Data System (ADS)

Dodd, E. S.; Ren, J.; Kwan, T. J. T.; Schmitt, M. J.; Lundquist, P. B.; Sarkisyan, S.; Nelson-Melby, E.

2010-11-01

Recent theoretical and experimental work has focused on using backward-stimulated Raman scattering (BSRS) in plasmas as a means of laser pulse amplification and compression [1,2,3]. We present initial computational and experimental work on SRS amplification in a capillary-discharge generated Xe plasma. The experimental set-up uses a 200 ps pump pulse with an 800 nm wavelength seeded by a 100 fs pulse from a broadband source and counter-propagates the pulses through a plasma of length 1 cm and diameter 0.1 cm. Results from initial experiments characterizing the plasma and on short-pulse amplification will be presented. Additionally, we present results from calculations using pF3d [4], and discuss the role of SRS saturation and determine the possible significance of electron trapping with a model implemented in pF3d [5]. [1] G. Shvets, N. J. Fisch, A. Pukhov, and J. Meyer-ter-Vehn, Phys. Rev. Lett. 81 4879 (1998). [2] V. M. Malkin, G. Shvets, and N. J. Fisch, Phys. Rev. Lett. 82 4448 (1999). [3] R. K. Kirkwood, E. Dewald, and C. Niemann, et al., Phys. Plasmas 14 113109 (2007). [4] R. L. Berger, B. F. Lasinski, T. B. Kaiser, et al., Phys. Fluids B 5 2243 (1993). [5] H. X. Vu, D. F. DuBois, and B. Bezzerides, Phys. Plasmas 14 012702 (2007). Supported by US DOE and LANS, LLC under contract DE-AC52-06NA25396. LA-UR-10-04787

FMM-Yukawa: An adaptive fast multipole method for screened Coulomb interactions

NASA Astrophysics Data System (ADS)

Huang, Jingfang; Jia, Jun; Zhang, Bo

2009-11-01

A Fortran program package is introduced for the rapid evaluation of the screened Coulomb interactions of N particles in three dimensions. The method utilizes an adaptive oct-tree structure, and is based on the new version of fast multipole method in which the exponential expansions are used to diagonalize the multipole-to-local translations. The program and its full description, as well as several closely related packages are also available at http://www.fastmultipole.org/. This paper is a brief review of the program and its performance. Catalogue identifier: AEEQ_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEEQ_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GPL 2.0 No. of lines in distributed program, including test data, etc.: 12 385 No. of bytes in distributed program, including test data, etc.: 79 222 Distribution format: tar.gz Programming language: Fortran77 and Fortran90 Computer: Any Operating system: Any RAM: Depends on the number of particles, their distribution, and the adaptive tree structure Classification: 4.8, 4.12 Nature of problem: To evaluate the screened Coulomb potential and force field of N charged particles, and to evaluate a convolution type integral where the Green's function is the fundamental solution of the modified Helmholtz equation. Solution method: An adaptive oct-tree is generated, and a new version of fast multipole method is applied in which the "multipole-to-local" translation operator is diagonalized. Restrictions: Only three and six significant digits accuracy options are provided in this version. Unusual features: Most of the codes are written in Fortran77. Functions for memory allocation from Fortran90 and above are used in one subroutine. Additional comments: For supplementary information see http://www.fastmultipole.org/ Running time: The running time varies depending on the number of particles (denoted by N) in the system and their distribution. The running time scales linearly as a function of N for nearly uniform particle distributions. For three digits accuracy, the solver breaks even with direct summation method at about N = 750. References: [1] L. Greengard, J. Huang, A new version of the fast multipole method for screened Coulomb interactions in three dimensions, J. Comput. Phys. 180 (2002) 642-658.

Hai Long | NREL

Science.gov Websites

research interests are broadly in computational modeling for renewable energy generation and energy ions transport in fuel cell and bioenergetics enzymes, and functional membrane structure modeling and University Featured Publications Hydroxide Degradation Pathways for Imidazolium Cations: A DFT Study, J. Phys

Modifications of the IBM personal computer synchronous communications support programs for use with the Multics

USGS Publications Warehouse

Kork, John O.

1983-01-01

Version 1.00 of the Asynchronous Communications Support supplied with the IBM Personal Computer must be modified to be used for communications with Multics. Version 2.00 can be used as supplied, but error checking and screen printing capabilities can be added by using modifications very similar to those required for Version 1.00. This paper describes and lists required programs on Multics and appropriate modifications to both Versions 1.00 and 2.00 of the programs supplied by IBM.

Continuous time limits of the utterance selection model

NASA Astrophysics Data System (ADS)

Michaud, Jérôme

2017-02-01

In this paper we derive alternative continuous time limits of the utterance selection model (USM) for language change [G. J. Baxter et al., Phys. Rev. E 73, 046118 (2006), 10.1103/PhysRevE.73.046118]. This is motivated by the fact that the Fokker-Planck continuous time limit derived in the original version of the USM is only valid for a small range of parameters. We investigate the consequences of relaxing these constraints on parameters. Using the normal approximation of the multinomial approximation, we derive a continuous time limit of the USM in the form of a weak-noise stochastic differential equation. We argue that this weak noise, not captured by the Kramers-Moyal expansion, cannot be neglected. We then propose a coarse-graining procedure, which takes the form of a stochastic version of the heterogeneous mean field approximation. This approximation groups the behavior of nodes of the same degree, reducing the complexity of the problem. With the help of this approximation, we study in detail two simple families of networks: the regular networks and the star-shaped networks. The analysis reveals and quantifies a finite-size effect of the dynamics. If we increase the size of the network by keeping all the other parameters constant, we transition from a state where conventions emerge to a state where no convention emerges. Furthermore, we show that the degree of a node acts as a time scale. For heterogeneous networks such as star-shaped networks, the time scale difference can become very large, leading to a noisier behavior of highly connected nodes.

Raptor: An Enterprise Knowledge Discovery Engine Version 2.0

DOE Office of Scientific and Technical Information (OSTI.GOV)

2011-08-31

The Raptor Version 2.0 computer code uses a set of documents as seed documents to recommend documents of interest from a large, target set of documents. The computer code provides results that show the recommended documents with the highest similarity to the seed documents. Version 2.0 was specifically developed to work with SharePoint 2007 and MS SQL server.

Advances in Quantum Trajectory Approaches to Dynamics

NASA Astrophysics Data System (ADS)

Askar, Attila

2001-03-01

The quantum fluid dynamics (QFD) formulation is based on the separation of the amplitude and phase of the complex wave function in Schrodinger's equation. The approach leads to conservation laws for an equivalent "gas continuum". The Lagrangian [1] representation corresponds to following the particles of the fluid continuum, i. e. calculating "quantum trajectories". The Eulerian [2] representation on the other hand, amounts to observing the dynamics of the gas continuum at the points of a fixed coordinate frame. The combination of several factors leads to a most encouraging computational efficiency. QFD enables the numerical analysis to deal with near monotonic amplitude and phase functions. The Lagrangian description concentrates the computation effort to regions of highest probability as an optimal adaptive grid. The Eulerian representation allows the study of multi-coordinate problems as a set of one-dimensional problems within an alternating direction methodology. An explicit time integrator limits the increase in computational effort with the number of discrete points to linear. Discretization of the space via local finite elements [1,2] and global radial functions [3] will be discussed. Applications include wave packets in four-dimensional quadratic potentials and two coordinate photo-dissociation problems for NOCl and NO2. [1] "Quantum fluid dynamics (QFD) in the Lagrangian representation with applications to photo-dissociation problems", F. Sales, A. Askar and H. A. Rabitz, J. Chem. Phys. 11, 2423 (1999) [2] "Multidimensional wave-packet dynamics within the fluid dynamical formulation of the Schrodinger equation", B. Dey, A. Askar and H. A. Rabitz, J. Chem. Phys. 109, 8770 (1998) [3] "Solution of the quantum fluid dynamics equations with radial basis function interpolation", Xu-Guang Hu, Tak-San Ho, H. A. Rabitz and A. Askar, Phys. Rev. E. 61, 5967 (2000)

Breathing Mode in Complex Plasmas

NASA Astrophysics Data System (ADS)

Fujioka, K.; Henning, C.; Ludwig, P.; Bonitz, M.; Melzer, A.; Vitkalov, S.

2007-11-01

The breathing mode is a fundamental normal mode present in Coulomb systems, and may have utility in identifying particle charge and the Debye length of certain systems. The question remains whether this mode can be extended to strongly coupled Yukawa balls [1]. These systems are characterized by particles confined within a parabolic potential well and interacting through a shielded Coulomb potential [2,3]. The breathing modes for a variety of systems in 1, 2, and 3 dimensions are computed by solving the eigenvalue problem given by the dynamical (Hesse) matrix. These results are compared to theoretical investigations that assume a strict definition for a breathing mode within the system, and an analysis is made of the most fitting model to utilize in the study of particular systems of complex plasmas [1,4]. References [1] T.E. Sheridan, Phys. of Plasmas. 13, 022106 (2006)[2] C. Henning et al., Phys. Rev. E 74, 056403 (2006)[3] M. Bonitz et al., Phys. Rev. Lett. 96, 075001 (2006)[4] C. Henning et al., submitted for publication

Quantum-tunneling isotope-exchange reaction H2+D-→HD +H-

NASA Astrophysics Data System (ADS)

Yuen, Chi Hong; Ayouz, Mehdi; Endres, Eric S.; Lakhamanskaya, Olga; Wester, Roland; Kokoouline, Viatcheslav

2018-02-01

The tunneling reaction H2+D-→HD +H- was studied in a recent experimental work at low temperatures (10, 19, and 23 K) by Endres et al. [Phys. Rev. A 95, 022706 (2017), 10.1103/PhysRevA.95.022706]. An upper limit of the rate coefficient was found to be about 10-18cm3 /s. In the present study, reaction probabilities are determined using the ABC program developed by Skouteris et al. [Comput. Phys. Commun. 133, 128 (2000), 10.1016/S0010-4655(00)00167-3]. The probabilities for ortho-H2 and para-H2 in their ground rovibrational states are obtained numerically at collision energies above 50 meV with the total angular momentum J =0 -15 and extrapolated below 50 meV using a WKB approach. Thermally averaged rate coefficients for ortho- and para-H2 are obtained; the largest one, for ortho-H2, is about 3.1 ×10-20cm3 /s, which agrees with the experimental results.

Spin-orbit effects on reflectance anisotropy spectroscopy of aclean CdTe(001) surface

NASA Astrophysics Data System (ADS)

Vázquez-Nava, Raül A.

2005-03-01

The spectroscopical reflectance anisotropy (RA) response of a clean (001) surface of CdTe, which exhibits a c(2 x2) surface reconstruction, is studied using a microscopic formulation based on a semi-empirical tight binding approach (SETB) which includes the spin-orbit (SO) interaction. Following Ref. 1, we apply an unitary transformation to the usual SETB sp^3s^* basis to describe the electronic states in terms of a set of atomic states which are eigenstates of the total angular momentum (TAM). These states are better suited to treat the SO interaction in this model, and their use in the computation of the RA signal is straightforward [1]. We show how the RA changes when SO is taken into account and compare our theoretical results with experimental measurements of Ref. 2. [1] R.A. V'azquez-Nava, B.S. Mendoza and C. Castillo, Phys. Rev. B 70, 165306 (2004). [2] J. R. Molina and R. Espinosa-Luna, J. Phys. D: Appl. Phys. (2004), accepted.

Predict-first experimental analysis using automated and integrated magnetohydrodynamic modeling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lyons, B. C.; Paz-Soldan, C.; Meneghini, O.

An integrated-modeling workflow has been developed in this paper for the purpose of performing predict-first analysis of transient-stability experiments. Starting from an existing equilibrium reconstruction from a past experiment, the workflow couples together the EFIT Grad-Shafranov solver [L. Lao et al., Fusion Sci. Technol. 48, 968 (2005)], the EPED model for the pedestal structure [P. B. Snyder et al., Phys. Plasmas 16, 056118 (2009)], and the NEO drift-kinetic-equation solver [E. A. Belli and J. Candy, Plasma Phys. Controlled Fusion 54, 015015 (2012)] (for bootstrap current calculations) in order to generate equilibria with self-consistent pedestal structures as the plasma shape andmore » various scalar parameters (e.g., normalized β, pedestal density, and edge safety factor [q 95]) are changed. These equilibria are then analyzed using automated M3D-C1 extended-magnetohydrodynamic modeling [S. C. Jardin et al., Comput. Sci. Discovery 5, 014002 (2012)] to compute the plasma response to three-dimensional magnetic perturbations. This workflow was created in conjunction with a DIII-D experiment examining the effect of triangularity on the 3D plasma response. Several versions of the workflow were developed, and the initial ones were used to help guide experimental planning (e.g., determining the plasma current necessary to maintain the constant edge safety factor in various shapes). Subsequent validation with the experimental results was then used to revise the workflow, ultimately resulting in the complete model presented here. We show that quantitative agreement was achieved between the M3D-C1 plasma response calculated for equilibria generated by the final workflow and equilibria reconstructed from experimental data. A comparison of results from earlier workflows is used to show the importance of properly matching certain experimental parameters in the generated equilibria, including the normalized β, pedestal density, and q 95. On the other hand, the details of the pedestal current did not significantly impact the plasma response in these equilibria. A comparison to the experimentally measured plasma response shows mixed agreement, indicating that while the equilibria are predicted well, additional analysis tools may be needed. In conclusion, we note the implications that these results have for the success of future predict-first studies, particularly the need for scans of uncertain parameters and for close collaboration between experimentalists and theorists.« less

Predict-first experimental analysis using automated and integrated magnetohydrodynamic modeling

DOE PAGES

Lyons, B. C.; Paz-Soldan, C.; Meneghini, O.; ...

2018-05-07

An integrated-modeling workflow has been developed in this paper for the purpose of performing predict-first analysis of transient-stability experiments. Starting from an existing equilibrium reconstruction from a past experiment, the workflow couples together the EFIT Grad-Shafranov solver [L. Lao et al., Fusion Sci. Technol. 48, 968 (2005)], the EPED model for the pedestal structure [P. B. Snyder et al., Phys. Plasmas 16, 056118 (2009)], and the NEO drift-kinetic-equation solver [E. A. Belli and J. Candy, Plasma Phys. Controlled Fusion 54, 015015 (2012)] (for bootstrap current calculations) in order to generate equilibria with self-consistent pedestal structures as the plasma shape andmore » various scalar parameters (e.g., normalized β, pedestal density, and edge safety factor [q 95]) are changed. These equilibria are then analyzed using automated M3D-C1 extended-magnetohydrodynamic modeling [S. C. Jardin et al., Comput. Sci. Discovery 5, 014002 (2012)] to compute the plasma response to three-dimensional magnetic perturbations. This workflow was created in conjunction with a DIII-D experiment examining the effect of triangularity on the 3D plasma response. Several versions of the workflow were developed, and the initial ones were used to help guide experimental planning (e.g., determining the plasma current necessary to maintain the constant edge safety factor in various shapes). Subsequent validation with the experimental results was then used to revise the workflow, ultimately resulting in the complete model presented here. We show that quantitative agreement was achieved between the M3D-C1 plasma response calculated for equilibria generated by the final workflow and equilibria reconstructed from experimental data. A comparison of results from earlier workflows is used to show the importance of properly matching certain experimental parameters in the generated equilibria, including the normalized β, pedestal density, and q 95. On the other hand, the details of the pedestal current did not significantly impact the plasma response in these equilibria. A comparison to the experimentally measured plasma response shows mixed agreement, indicating that while the equilibria are predicted well, additional analysis tools may be needed. In conclusion, we note the implications that these results have for the success of future predict-first studies, particularly the need for scans of uncertain parameters and for close collaboration between experimentalists and theorists.« less

Predict-first experimental analysis using automated and integrated magnetohydrodynamic modeling

NASA Astrophysics Data System (ADS)

Lyons, B. C.; Paz-Soldan, C.; Meneghini, O.; Lao, L. L.; Weisberg, D. B.; Belli, E. A.; Evans, T. E.; Ferraro, N. M.; Snyder, P. B.

2018-05-01

An integrated-modeling workflow has been developed for the purpose of performing predict-first analysis of transient-stability experiments. Starting from an existing equilibrium reconstruction from a past experiment, the workflow couples together the EFIT Grad-Shafranov solver [L. Lao et al., Fusion Sci. Technol. 48, 968 (2005)], the EPED model for the pedestal structure [P. B. Snyder et al., Phys. Plasmas 16, 056118 (2009)], and the NEO drift-kinetic-equation solver [E. A. Belli and J. Candy, Plasma Phys. Controlled Fusion 54, 015015 (2012)] (for bootstrap current calculations) in order to generate equilibria with self-consistent pedestal structures as the plasma shape and various scalar parameters (e.g., normalized β, pedestal density, and edge safety factor [q95]) are changed. These equilibria are then analyzed using automated M3D-C1 extended-magnetohydrodynamic modeling [S. C. Jardin et al., Comput. Sci. Discovery 5, 014002 (2012)] to compute the plasma response to three-dimensional magnetic perturbations. This workflow was created in conjunction with a DIII-D experiment examining the effect of triangularity on the 3D plasma response. Several versions of the workflow were developed, and the initial ones were used to help guide experimental planning (e.g., determining the plasma current necessary to maintain the constant edge safety factor in various shapes). Subsequent validation with the experimental results was then used to revise the workflow, ultimately resulting in the complete model presented here. We show that quantitative agreement was achieved between the M3D-C1 plasma response calculated for equilibria generated by the final workflow and equilibria reconstructed from experimental data. A comparison of results from earlier workflows is used to show the importance of properly matching certain experimental parameters in the generated equilibria, including the normalized β, pedestal density, and q95. On the other hand, the details of the pedestal current did not significantly impact the plasma response in these equilibria. A comparison to the experimentally measured plasma response shows mixed agreement, indicating that while the equilibria are predicted well, additional analysis tools may be needed. Finally, we note the implications that these results have for the success of future predict-first studies, particularly the need for scans of uncertain parameters and for close collaboration between experimentalists and theorists.

Numerical Arc Segmentation Algorithm for a Radio Conference-NASARC (version 4.0) technical manual

NASA Technical Reports Server (NTRS)

Whyte, Wayne A., Jr.; Heyward, Ann O.; Ponchak, Denise S.; Spence, Rodney L.; Zuzek, John E.

1988-01-01

The information contained in the NASARC (Version 4.0) Technical Manual and NASARC (Version 4.0) User's Manual relates to the Numerical Arc Segmentation Algorithm for a Radio Conference (NASARC) software development through November 1, 1988. The Technical Manual describes the NASARC concept and the algorithms used to implement the concept. The User's Manual provides information on computer system considerations, installation instructions, description of input files, and program operation instructions. Significant revisions were incorporated in the Version 4.0 software over prior versions. These revisions have further enhanced the modeling capabilities of the NASARC procedure and provide improved arrangements of predetermined arcs within the geostationary orbits. Array dimensions within the software were structured to fit within the currently available 12 megabyte memory capacity of the International Frequency Registration Board (IFRB) computer facility. A piecewise approach to predetermined arc generation in NASARC (Version 4.0) allows worldwide planning problem scenarios to be accommodated within computer run time and memory constraints with enhanced likelihood and ease of solution.

STAR adaptation of QR algorithm. [program for solving over-determined systems of linear equations

NASA Technical Reports Server (NTRS)

Shah, S. N.

1981-01-01

The QR algorithm used on a serial computer and executed on the Control Data Corporation 6000 Computer was adapted to execute efficiently on the Control Data STAR-100 computer. How the scalar program was adapted for the STAR-100 and why these adaptations yielded an efficient STAR program is described. Program listings of the old scalar version and the vectorized SL/1 version are presented in the appendices. Execution times for the two versions applied to the same system of linear equations, are compared.

Comments on "Including the effects of temperature-dependent opacities in the implicit Monte Carlo algorithm" by N.A. Gentile [J. Comput. Phys. 230 (2011) 5100-5114

NASA Astrophysics Data System (ADS)

Ghosh, Karabi

2017-02-01

We briefly comment on a paper by N.A. Gentile [J. Comput. Phys. 230 (2011) 5100-5114] in which the Fleck factor has been modified to include the effects of temperature-dependent opacities in the implicit Monte Carlo algorithm developed by Fleck and Cummings [1,2]. Instead of the Fleck factor, f = 1 / (1 + βcΔtσP), the author derived the modified Fleck factor g = 1 / (1 + βcΔtσP - min [σP‧ (aTr4 - aT4)cΔt/ρCV, 0 ]) to be used in the Implicit Monte Carlo (IMC) algorithm in order to obtain more accurate solutions with much larger time steps. Here β = 4 aT3 / ρCV, σP is the Planck opacity and the derivative of Planck opacity w.r.t. the material temperature is σP‧ = dσP / dT.

Computing the sensitivity of drag and lift in flow past a circular cylinder: Time-stepping versus self-consistent analysis

NASA Astrophysics Data System (ADS)

Meliga, Philippe

2017-07-01

We provide in-depth scrutiny of two methods making use of adjoint-based gradients to compute the sensitivity of drag in the two-dimensional, periodic flow past a circular cylinder (Re≲189 ): first, the time-stepping analysis used in Meliga et al. [Phys. Fluids 26, 104101 (2014), 10.1063/1.4896941] that relies on classical Navier-Stokes modeling and determines the sensitivity to any generic control force from time-dependent adjoint equations marched backwards in time; and, second, a self-consistent approach building on the model of Mantič-Lugo et al. [Phys. Rev. Lett. 113, 084501 (2014), 10.1103/PhysRevLett.113.084501] to compute semilinear approximations of the sensitivity to the mean and fluctuating components of the force. Both approaches are applied to open-loop control by a small secondary cylinder and allow identifying the sensitive regions without knowledge of the controlled states. The theoretical predictions obtained by time-stepping analysis reproduce well the results obtained by direct numerical simulation of the two-cylinder system. So do the predictions obtained by self-consistent analysis, which corroborates the relevance of the approach as a guideline for efficient and systematic control design in the attempt to reduce drag, even though the Reynolds number is not close to the instability threshold and the oscillation amplitude is not small. This is because, unlike simpler approaches relying on linear stability analysis to predict the main features of the flow unsteadiness, the semilinear framework encompasses rigorously the effect of the control on the mean flow, as well as on the finite-amplitude fluctuation that feeds back nonlinearly onto the mean flow via the formation of Reynolds stresses. Such results are especially promising as the self-consistent approach determines the sensitivity from time-independent equations that can be solved iteratively, which makes it generally less computationally demanding. We ultimately discuss the extent to which relevant information can be gained from a hybrid modeling computing self-consistent sensitivities from the postprocessing of DNS data. Application to alternative control objectives such as increasing the lift and alleviating the fluctuating drag and lift is also discussed.

An immersed boundary-simplified sphere function-based gas kinetic scheme for simulation of 3D incompressible flows

NASA Astrophysics Data System (ADS)

Yang, L. M.; Shu, C.; Yang, W. M.; Wang, Y.; Wu, J.

2017-08-01

In this work, an immersed boundary-simplified sphere function-based gas kinetic scheme (SGKS) is presented for the simulation of 3D incompressible flows with curved and moving boundaries. At first, the SGKS [Yang et al., "A three-dimensional explicit sphere function-based gas-kinetic flux solver for simulation of inviscid compressible flows," J. Comput. Phys. 295, 322 (2015) and Yang et al., "Development of discrete gas kinetic scheme for simulation of 3D viscous incompressible and compressible flows," J. Comput. Phys. 319, 129 (2016)], which is often applied for the simulation of compressible flows, is simplified to improve the computational efficiency for the simulation of incompressible flows. In the original SGKS, the integral domain along the spherical surface for computing conservative variables and numerical fluxes is usually not symmetric at the cell interface. This leads the expression of numerical fluxes at the cell interface to be relatively complicated. For incompressible flows, the sphere at the cell interface can be approximately considered to be symmetric as shown in this work. Besides that, the energy equation is usually not needed for the simulation of incompressible isothermal flows. With all these simplifications, the simple and explicit formulations for the conservative variables and numerical fluxes at the cell interface can be obtained. Second, to effectively implement the no-slip boundary condition for fluid flow problems with complex geometry as well as moving boundary, the implicit boundary condition-enforced immersed boundary method [Wu and Shu, "Implicit velocity correction-based immersed boundary-lattice Boltzmann method and its applications," J. Comput. Phys. 228, 1963 (2009)] is introduced into the simplified SGKS. That is, the flow field is solved by the simplified SGKS without considering the presence of an immersed body and the no-slip boundary condition is implemented by the immersed boundary method. The accuracy and efficiency of the present scheme are validated by simulating the decaying vortex flow, flow past a stationary and rotating sphere, flow past a stationary torus, and flows over dragonfly flight.

Theory comparison and numerical benchmarking on neoclassical toroidal viscosity torque

NASA Astrophysics Data System (ADS)

Wang, Zhirui; Park, Jong-Kyu; Liu, Yueqiang; Logan, Nikolas; Kim, Kimin; Menard, Jonathan E.

2014-04-01

Systematic comparison and numerical benchmarking have been successfully carried out among three different approaches of neoclassical toroidal viscosity (NTV) theory and the corresponding codes: IPEC-PENT is developed based on the combined NTV theory but without geometric simplifications [Park et al., Phys. Rev. Lett. 102, 065002 (2009)]; MARS-Q includes smoothly connected NTV formula [Shaing et al., Nucl. Fusion 50, 025022 (2010)] based on Shaing's analytic formulation in various collisionality regimes; MARS-K, originally computing the drift kinetic energy, is upgraded to compute the NTV torque based on the equivalence between drift kinetic energy and NTV torque [J.-K. Park, Phys. Plasma 18, 110702 (2011)]. The derivation and numerical results both indicate that the imaginary part of drift kinetic energy computed by MARS-K is equivalent to the NTV torque in IPEC-PENT. In the benchmark of precession resonance between MARS-Q and MARS-K/IPEC-PENT, the agreement and correlation between the connected NTV formula and the combined NTV theory in different collisionality regimes are shown for the first time. Additionally, both IPEC-PENT and MARS-K indicate the importance of the bounce harmonic resonance which can greatly enhance the NTV torque when E ×B drift frequency reaches the bounce resonance condition.

Sublattice parallel replica dynamics.

PubMed

Martínez, Enrique; Uberuaga, Blas P; Voter, Arthur F

2014-06-01

Exascale computing presents a challenge for the scientific community as new algorithms must be developed to take full advantage of the new computing paradigm. Atomistic simulation methods that offer full fidelity to the underlying potential, i.e., molecular dynamics (MD) and parallel replica dynamics, fail to use the whole machine speedup, leaving a region in time and sample size space that is unattainable with current algorithms. In this paper, we present an extension of the parallel replica dynamics algorithm [A. F. Voter, Phys. Rev. B 57, R13985 (1998)] by combining it with the synchronous sublattice approach of Shim and Amar [ and , Phys. Rev. B 71, 125432 (2005)], thereby exploiting event locality to improve the algorithm scalability. This algorithm is based on a domain decomposition in which events happen independently in different regions in the sample. We develop an analytical expression for the speedup given by this sublattice parallel replica dynamics algorithm and compare it with parallel MD and traditional parallel replica dynamics. We demonstrate how this algorithm, which introduces a slight additional approximation of event locality, enables the study of physical systems unreachable with traditional methodologies and promises to better utilize the resources of current high performance and future exascale computers.

First principles calculation of finite temperature magnetism in Fe and Fe3C

NASA Astrophysics Data System (ADS)

Eisenbach, M.; Nicholson, D. M.; Rusanu, A.; Brown, G.

2011-04-01

Density functional calculations have proven to be a useful tool in the study of ground state properties of many materials. The investigation of finite temperature magnetism, on the other hand, has to rely usually on the usage of empirical models that allow the large number of evaluations of the systems Hamiltonian that are required to obtain the phase space sampling needed to obtain the free energy, specific heat, magnetization, susceptibility, and other quantities as function of temperature. We have demonstrated a solution to this problem that harnesses the computational power of today's large massively parallel computers by combining a classical Wang-Landau Monte-Carlo calculation [F. Wang and D. P. Landau, Phys. Rev. Lett. 86, 2050 (2001)] with our first principles multiple scattering electronic structure code [Y. Wang et al., Phys. Rev. Lett. 75, 2867 (1995)] that allows the energy calculation of constrained magnetic states [M. Eisenbach et al., Proceedings of the Conference on High Performance Computing, Networking, Storage and Analysis (ACM, New York, 2009)]. We present our calculations of finite temperature properties of Fe and Fe3C using this approach and we find the Curie temperatures to be 980 and 425K, respectively.

Quantum protocols within Spekkens' toy model

NASA Astrophysics Data System (ADS)

Disilvestro, Leonardo; Markham, Damian

2017-05-01

Quantum mechanics is known to provide significant improvements in information processing tasks when compared to classical models. These advantages range from computational speedups to security improvements. A key question is where these advantages come from. The toy model developed by Spekkens [R. W. Spekkens, Phys. Rev. A 75, 032110 (2007), 10.1103/PhysRevA.75.032110] mimics many of the features of quantum mechanics, such as entanglement and no cloning, regarded as being important in this regard, despite being a local hidden variable theory. In this work, we study several protocols within Spekkens' toy model where we see it can also mimic the advantages and limitations shown in the quantum case. We first provide explicit proofs for the impossibility of toy bit commitment and the existence of a toy error correction protocol and consequent k -threshold secret sharing. Then, defining a toy computational model based on the quantum one-way computer, we prove the existence of blind and verified protocols. Importantly, these two last quantum protocols are known to achieve a better-than-classical security. Our results suggest that such quantum improvements need not arise from any Bell-type nonlocality or contextuality, but rather as a consequence of steering correlations.

Measurement-device-independent quantum digital signatures

NASA Astrophysics Data System (ADS)

Puthoor, Ittoop Vergheese; Amiri, Ryan; Wallden, Petros; Curty, Marcos; Andersson, Erika

2016-08-01

Digital signatures play an important role in software distribution, modern communication, and financial transactions, where it is important to detect forgery and tampering. Signatures are a cryptographic technique for validating the authenticity and integrity of messages, software, or digital documents. The security of currently used classical schemes relies on computational assumptions. Quantum digital signatures (QDS), on the other hand, provide information-theoretic security based on the laws of quantum physics. Recent work on QDS Amiri et al., Phys. Rev. A 93, 032325 (2016);, 10.1103/PhysRevA.93.032325 Yin, Fu, and Zeng-Bing, Phys. Rev. A 93, 032316 (2016), 10.1103/PhysRevA.93.032316 shows that such schemes do not require trusted quantum channels and are unconditionally secure against general coherent attacks. However, in practical QDS, just as in quantum key distribution (QKD), the detectors can be subjected to side-channel attacks, which can make the actual implementations insecure. Motivated by the idea of measurement-device-independent quantum key distribution (MDI-QKD), we present a measurement-device-independent QDS (MDI-QDS) scheme, which is secure against all detector side-channel attacks. Based on the rapid development of practical MDI-QKD, our MDI-QDS protocol could also be experimentally implemented, since it requires a similar experimental setup.

MPI implementation of PHOENICS: A general purpose computational fluid dynamics code

NASA Astrophysics Data System (ADS)

Simunovic, S.; Zacharia, T.; Baltas, N.; Spalding, D. B.

1995-03-01

PHOENICS is a suite of computational analysis programs that are used for simulation of fluid flow, heat transfer, and dynamical reaction processes. The parallel version of the solver EARTH for the Computational Fluid Dynamics (CFD) program PHOENICS has been implemented using Message Passing Interface (MPI) standard. Implementation of MPI version of PHOENICS makes this computational tool portable to a wide range of parallel machines and enables the use of high performance computing for large scale computational simulations. MPI libraries are available on several parallel architectures making the program usable across different architectures as well as on heterogeneous computer networks. The Intel Paragon NX and MPI versions of the program have been developed and tested on massively parallel supercomputers Intel Paragon XP/S 5, XP/S 35, and Kendall Square Research, and on the multiprocessor SGI Onyx computer at Oak Ridge National Laboratory. The preliminary testing results of the developed program have shown scalable performance for reasonably sized computational domains.

MPI implementation of PHOENICS: A general purpose computational fluid dynamics code

DOE Office of Scientific and Technical Information (OSTI.GOV)

Simunovic, S.; Zacharia, T.; Baltas, N.

1995-04-01

PHOENICS is a suite of computational analysis programs that are used for simulation of fluid flow, heat transfer, and dynamical reaction processes. The parallel version of the solver EARTH for the Computational Fluid Dynamics (CFD) program PHOENICS has been implemented using Message Passing Interface (MPI) standard. Implementation of MPI version of PHOENICS makes this computational tool portable to a wide range of parallel machines and enables the use of high performance computing for large scale computational simulations. MPI libraries are available on several parallel architectures making the program usable across different architectures as well as on heterogeneous computer networks. Themore » Intel Paragon NX and MPI versions of the program have been developed and tested on massively parallel supercomputers Intel Paragon XP/S 5, XP/S 35, and Kendall Square Research, and on the multiprocessor SGI Onyx computer at Oak Ridge National Laboratory. The preliminary testing results of the developed program have shown scalable performance for reasonably sized computational domains.« less

A scalable PC-based parallel computer for lattice QCD

NASA Astrophysics Data System (ADS)

Fodor, Z.; Katz, S. D.; Pappa, G.

2003-05-01

A PC-based parallel computer for medium/large scale lattice QCD simulations is suggested. The Eo¨tvo¨s Univ., Inst. Theor. Phys. cluster consists of 137 Intel P4-1.7GHz nodes. Gigabit Ethernet cards are used for nearest neighbor communication in a two-dimensional mesh. The sustained performance for dynamical staggered (wilson) quarks on large lattices is around 70(110) GFlops. The exceptional price/performance ratio is below $1/Mflop.

Computer program modifications of Open-file report 82-1065; a comprehensive system for interpreting seismic-refraction and arrival-time data using interactive computer methods

USGS Publications Warehouse

Ackermann, Hans D.; Pankratz, Leroy W.; Dansereau, Danny A.

1983-01-01

The computer programs published in Open-File Report 82-1065, A comprehensive system for interpreting seismic-refraction arrival-time data using interactive computer methods (Ackermann, Pankratz, and Dansereau, 1982), have been modified to run on a mini-computer. The new version uses approximately 1/10 of the memory of the initial version, is more efficient and gives the same results.

A Macroscopic Multifractal Analysis of Parabolic Stochastic PDEs

NASA Astrophysics Data System (ADS)

Khoshnevisan, Davar; Kim, Kunwoo; Xiao, Yimin

2018-05-01

It is generally argued that the solution to a stochastic PDE with multiplicative noise—such as \\dot{u}= 1/2 u''+uξ, where {ξ} denotes space-time white noise—routinely produces exceptionally-large peaks that are "macroscopically multifractal." See, for example, Gibbon and Doering (Arch Ration Mech Anal 177:115-150, 2005), Gibbon and Titi (Proc R Soc A 461:3089-3097, 2005), and Zimmermann et al. (Phys Rev Lett 85(17):3612-3615, 2000). A few years ago, we proved that the spatial peaks of the solution to the mentioned stochastic PDE indeed form a random multifractal in the macroscopic sense of Barlow and Taylor (J Phys A 22(13):2621-2626, 1989; Proc Lond Math Soc (3) 64:125-152, 1992). The main result of the present paper is a proof of a rigorous formulation of the assertion that the spatio-temporal peaks of the solution form infinitely-many different multifractals on infinitely-many different scales, which we sometimes refer to as "stretch factors." A simpler, though still complex, such structure is shown to also exist for the constant-coefficient version of the said stochastic PDE.

Electron Impact Ionization of Atoms and Ions

NASA Astrophysics Data System (ADS)

Saha, B. C.; Basak, A. K.

2006-10-01

Electron impact ionization cross sections are at the heart of many active fields ranging from astro- to medical- physics. These applications require cross sections for a wide range of species as a function of projectile energies. This demand, however, is very hard to fulfill neither by experiments nor ab initio calculations. Various analytical and semi-classical models are commonly used to generate such a vast ionization cross sections. We recently applied a modified version [1] of the Bell et. al. equations [2] including both the ionic and relativistic corrections. We will show in this presentation how to generalize the much-needed MBELL parameters for treating the orbital quantum numbers nl dependency; comparing our results with experimental findings tests the accuracy of this procedure; very good agreements are obtained even in relativistic energies. Details will be presented at the meeting. [1] A. K. F. Haque, M. A. Uddin, A. K. Basak, K. R. Karim and B. C. Saha, Phys. Rev. A73, 052703 (2006). [2] K. L. Bell, H. B. Gilbody, J. G. Hughes, A. E. Kingston, and F. J. Smith, J. Phys. Chem. Ref. Data 12, 891 (1983).

Quantum collapse of dust shells in 2 + 1 gravity

NASA Astrophysics Data System (ADS)

Ortíz, L.; Ryan, M. P.

2007-08-01

This paper considers the quantum collapse of infinitesimally thin dust shells in 2 + 1 gravity. In 2 + 1 gravity a shell is no longer a sphere, but a ring of matter. The classical equation of motion of such shells in terms of variables defined on the shell has been considered by Peleg and Steif (Phys Rev D 51:3992, 1995), using the 2 + 1 version of the original formulation of Israel (Nuovo Cimento B 44:1, 1966), and Crisóstomo and Olea (Phys Rev D 69:104023, 2004), using canonical methods. The minisuperspace quantum problem can be reduced to that of a harmonic oscillator in terms of the curvature radius of the shell, which allows us to use well-known methods to find the motion of coherent wave packets that give the quantum collapse of the shell. Classically, as the radius of the shell falls below a certain point, a horizon forms. In the quantum problem one can define various quantities that give “indications” of horizon formation. Without a proper definition of a “horizon” in quantum gravity, these can be nothing but indications.

A Macroscopic Multifractal Analysis of Parabolic Stochastic PDEs

NASA Astrophysics Data System (ADS)

Khoshnevisan, Davar; Kim, Kunwoo; Xiao, Yimin

2018-04-01

It is generally argued that the solution to a stochastic PDE with multiplicative noise—such as \\dot{u}= 1/2 u''+uξ, where {ξ} denotes space-time white noise—routinely produces exceptionally-large peaks that are "macroscopically multifractal." See, for example, Gibbon and Doering (Arch Ration Mech Anal 177:115-150, 2005), Gibbon and Titi (Proc R Soc A 461:3089-3097, 2005), and Zimmermann et al. (Phys Rev Lett 85(17):3612-3615, 2000). A few years ago, we proved that the spatial peaks of the solution to the mentioned stochastic PDE indeed form a random multifractal in the macroscopic sense of Barlow and Taylor (J Phys A 22(13):2621-2626, 1989; Proc Lond Math Soc (3) 64:125-152, 1992). The main result of the present paper is a proof of a rigorous formulation of the assertion that the spatio-temporal peaks of the solution form infinitely-many different multifractals on infinitely-many different scales, which we sometimes refer to as "stretch factors." A simpler, though still complex, such structure is shown to also exist for the constant-coefficient version of the said stochastic PDE.

Numerical arc segmentation algorithm for a radio conference-NASARC (version 2.0) technical manual

NASA Technical Reports Server (NTRS)

Whyte, Wayne A., Jr.; Heyward, Ann O.; Ponchak, Denise S.; Spence, Rodney L.; Zuzek, John E.

1987-01-01

The information contained in the NASARC (Version 2.0) Technical Manual (NASA TM-100160) and NASARC (Version 2.0) User's Manual (NASA TM-100161) relates to the state of NASARC software development through October 16, 1987. The Technical Manual describes the Numerical Arc Segmentation Algorithm for a Radio Conference (NASARC) concept and the algorithms used to implement the concept. The User's Manual provides information on computer system considerations, installation instructions, description of input files, and program operating instructions. Significant revisions have been incorporated in the Version 2.0 software. These revisions have enhanced the modeling capabilities of the NASARC procedure while greatly reducing the computer run time and memory requirements. Array dimensions within the software have been structured to fit within the currently available 6-megabyte memory capacity of the International Frequency Registration Board (IFRB) computer facility. A piecewise approach to predetermined arc generation in NASARC (Version 2.0) allows worldwide scenarios to be accommodated within these memory constraints while at the same time effecting an overall reduction in computer run time.

Matching Microscopic and Macroscopic Responses in Glasses.

PubMed

Baity-Jesi, M; Calore, E; Cruz, A; Fernandez, L A; Gil-Narvion, J M; Gordillo-Guerrero, A; Iñiguez, D; Maiorano, A; Marinari, E; Martin-Mayor, V; Monforte-Garcia, J; Muñoz-Sudupe, A; Navarro, D; Parisi, G; Perez-Gaviro, S; Ricci-Tersenghi, F; Ruiz-Lorenzo, J J; Schifano, S F; Seoane, B; Tarancon, A; Tripiccione, R; Yllanes, D

2017-04-14

We first reproduce on the Janus and Janus II computers a milestone experiment that measures the spin-glass coherence length through the lowering of free-energy barriers induced by the Zeeman effect. Secondly, we determine the scaling behavior that allows a quantitative analysis of a new experiment reported in the companion Letter [S. Guchhait and R. Orbach, Phys. Rev. Lett. 118, 157203 (2017)].PRLTAO0031-900710.1103/PhysRevLett.118.157203 The value of the coherence length estimated through the analysis of microscopic correlation functions turns out to be quantitatively consistent with its measurement through macroscopic response functions. Further, nonlinear susceptibilities, recently measured in glass-forming liquids, scale as powers of the same microscopic length.

Finite Larmor radius effects on the (m = 2, n = 1) cylindrical tearing mode

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Y.; Chowdhury, J.; Parker, S. E.

2015-04-15

New field solvers are developed in the gyrokinetic code GEM [Chen and Parker, J. Comput. Phys. 220, 839 (2007)] to simulate low-n modes. A novel discretization is developed for the ion polarization term in the gyrokinetic vorticity equation. An eigenmode analysis with finite Larmor radius effects is developed to study the linear resistive tearing mode. The mode growth rate is shown to scale with resistivity as γ ∼ η{sup 1∕3}, the same as the semi-collisional regime in previous kinetic treatments [Drake and Lee, Phys. Fluids 20, 1341 (1977)]. Tearing mode simulations with gyrokinetic ions are verified with the eigenmode calculation.

Differential conductance and defect states in the heavy-fermion superconductor CeCoIn 5

DOE PAGES

John S. Van Dyke; Davis, James C.; Morr, Dirk K.

2016-01-22

We demonstrate that the electronic band structure extracted from quasiparticle interference spectroscopy [Nat. Phys. 9, 468 (2013)] and the theoretically computed form of the superconducting gaps [Proc. Natl. Acad. Sci. USA 111, 11663 (2014)] can be used to understand the dI/dV line shape measured in the normal and superconducting state of CeCoIn5 [Nat. Phys. 9, 474 (2013)]. In particular, the dI/dV line shape, and the spatial structure of defect-induced impurity states, reflects the existence of multiple superconducting gaps of d x2–y2 symmetry. As a result, these results strongly support a recently proposed microscopic origin of the unconventional superconducting state.

A Scalable Implementation of Van der Waals Density Functionals

NASA Astrophysics Data System (ADS)

Wu, Jun; Gygi, Francois

2010-03-01

Recently developed Van der Waals density functionals[1] offer the promise to account for weak intermolecular interactions that are not described accurately by local exchange-correlation density functionals. In spite of recent progress [2], the computational cost of such calculations remains high. We present a scalable parallel implementation of the functional proposed by Dion et al.[1]. The method is implemented in the Qbox first-principles simulation code (http://eslab.ucdavis.edu/software/qbox). Application to large molecular systems will be presented. [4pt] [1] M. Dion et al. Phys. Rev. Lett. 92, 246401 (2004).[0pt] [2] G. Roman-Perez and J. M. Soler, Phys. Rev. Lett. 103, 096102 (2009).

NCRETURN Computer Program for Evaluating Investments Revised to Provide Additional Information

Treesearch

Allen L. Lundgren; Dennis L. Schweitzer

1971-01-01

Reports a modified version of NCRETURN, a computer program for evauating forestry investments. The revised version, RETURN, provides additional information about each investment, including future net worths and benefit-cost ratios, with no added input.

Second law of thermodynamics and quantum feedback control: Maxwell's demon with weak measurements

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jacobs, Kurt

2009-07-15

Recently Sagawa and Ueda [Phys. Rev. Lett. 100, 080403 (2008)] derived a bound on the work that can be extracted from a quantum system with the use of feedback control. For many quantum measurements their bound was not tight. We show that a tight version of this bound follows straightforwardly from recent work on Maxwell's demon by Alicki et al. [Open Syst. Inf. Dyn. 11, 205 (2004)], for both discrete and continuous feedback control. Our analysis also shows that bare, efficient measurements always do non-negative work on a system in equilibrium, but do not add heat.

Relativistic central-field Green's functions for the RATIP package

NASA Astrophysics Data System (ADS)

Koval, Peter; Fritzsche, Stephan

2005-11-01

From perturbation theory, Green's functions are known for providing a simple and convenient access to the (complete) spectrum of atoms and ions. Having these functions available, they may help carry out perturbation expansions to any order beyond the first one. For most realistic potentials, however, the Green's functions need to be calculated numerically since an analytic form is known only for free electrons or for their motion in a pure Coulomb field. Therefore, in order to facilitate the use of Green's functions also for atoms and ions other than the hydrogen-like ions, here we provide an extension to the RATIP program which supports the computation of relativistic (one-electron) Green's functions in an—arbitrarily given—central-field potential V(r). Different computational modes have been implemented to define these effective potentials and to generate the radial Green's functions for all bound-state energies E<0. In addition, care has been taken to provide a user-friendly component of the RATIP package by utilizing features of the Fortran 90/95 standard such as data structures, allocatable arrays, or a module-oriented design. Program summaryTitle of program:XGREENS Catalogue number: ADWM Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADWM Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Licensing provisions:None Computer for which the new version has been tested: PC Pentium II, III, IV, Athlon Installations: University of Kassel (Germany) Operating systems: SuSE Linux 8.2, SuSE Linux 9.0 Program language used in the new version: ANSI standard Fortran 90/95 Memory required to execute with typical data: On a standard grid (400 nodes), one central-field Green's function requires about 50 kBytes in RAM while approximately 3 MBytes are needed if saved as two-dimensional array on some external disc space No. of bits in a word: Real variables of double- and quad-precision are used Peripheral used: Disk for input/output CPU time required to execute test data: 2 min on a 450 MHz Pentium III processor No. of lines in distributed program, including test data etc.: 82 042 No. of bytes in distributed program, including test data etc.: 814 096 Distribution format: tar.gz Nature of the physical problem: In atomic perturbation theory, Green's functions may help carry out the summation over the complete spectrum of atom and ions, including the (summation over the) bound states as well as an integration over the continuum [R.A. Swainson, G.W.F. Drake, J. Phys. A 24 (1991) 95]. Analytically, however, these functions are known only for free electrons ( V(r)≡0) and for electrons in a pure Coulomb field ( V(r)=-Z/r). For all other choices of the potential, in contrast, the Green's functions must be determined numerically. Method of solution: Relativistic Green's functions are generated for an arbitrary central-field potential V(r)=-Z(r)/r by using a piecewise linear approximation of the effective nuclear charge function Z(r) on some grid r(i=1,…,N): Z(r)=Z0i+Z1ir. Then, following McGuire's algorithm [E.J. McGuire, Phys. Rev. A 23 (1981) 186], the radial Green's functions are constructed from the (two) linear-independent solutions of the homogeneous equation [P. Morse, H. Feshbach, Methods of Theoretical Physics, McGraw-Hill, New York 1953 (Part 1, p. 825)]. In the computation of these radial functions, the Kummer and Tricomi functions [J. Spanier, B. Keith, An Atlas of Functions, Springer, New York, 1987] are used extensively. Restrictions onto the complexity of the problem: The main restrictions of the program concern the shape of the effective nuclear charge Z(r)=-rV(r), i.e. the choice of the potential, and the allowed energies. Apart from obeying the proper boundary conditions for a point-like nucleus, namely, Z(r→0)=Z>0 and Z(r→∞)=Z-N⩾0, the first derivative of the charge function Z(r) must be smaller than the (absolute value of the) energy of the Green's function, {∂Z(r)}/{∂r}<|E|. Unusual features of the program:XGREENS has been designed as a part of the RATIP package [S. Fritzsche, J. Elec. Spec. Rel. Phen. 114-116 (2001) 1155] for the calculation of relativistic atomic transition and ionization properties. In a short dialog at the beginning of the execution, the user can specify the choice of the potential as well as the energies and the symmetries of the radial Green's functions to be calculated. Apart from central-field Green's functions, of course, the Coulomb Green's function [P. Koval, S. Fritzsche, Comput. Phys. Comm. 152 (2003) 191] can also be computed by selecting a constant nuclear charge Z(r)=Z. In order to test the generated Green's functions, moreover, we compare the two lowest bound-state orbitals which are calculated from the Green's functions with those as generated separately for the given potential. Like the other components of the RATIP package, XGREENS makes careful use of the Fortran 90/95 standard.

Collision-induced dipoles and polarizabilities of pairs of hydrogen molecules: Ab initio calculations and results from spherical tensor analysis

NASA Astrophysics Data System (ADS)

Li, Xiaoping; Harrison, James F.; Gustafsson, Magnus; Wang, Fei; Abel, Martin; Frommhold, Lothar; Hunt, Katharine L. C.

2012-12-01

New ab initio results are reported for the interaction-induced changes in the dipole moments and polarizabilities of pairs of hydrogen molecules, computed using finite-field coupled-cluster methods in MOLPRO 2000 and GAMESS, with an aug-cc-pV5Z (spdf) basis set. Earlier work by X. Li, C. Ahuja, J. F. Harrison, and K. L. C. Hunt, J. Chem. Phys. 126, 214302 (2007), on collision-induced polarizabilities Δα has been extended with 170 additional geometrical configurations of the H2 pairs. In calculations of Δα, we have used a "random field" technique, with up to 120 different field strengths, having components that range from 0.001 to 0.01 a.u. Numerical tests show that the pair dipoles Δμ can be obtained accurately from calculations limited to 6 values of the field in each direction, so this approach has been used to compute Δμ by X. Li, K. L. C. Hunt, F. Wang, M. Abel, and L. Frommhold, Int. J. Spectroscopy 2010, 371201 (2010). We have evaluated the collision-induced dipoles of H2 pairs for 28 combinations of bond lengths (ranging from 0.942 a.u. to 2.801 a.u.), 7 intermolecular separations R, and 17 different relative orientations. In our work on Δα, the bond lengths are fixed at 1.449 a.u. Our results agree well with the previous ab initio work of W. Meyer, A. Borysow, and L. Frommhold, Phys. Rev. A 40, 6931 (1989), and of Y. Fu, C. G. Zheng and A. Borysow, J. Quant. Spectroscopy and Rad. Transfer, 67, 303 (2000)-where those data exist-for Δμ of H2 pairs. For Δα, our results agree well with the CCSD(T) results obtained by G. Maroulis, J. Phys. Chem. A 104, 4772 (2000) for two pair orientations and fixed R. The pair polarizability anisotropies also agree well with the small-basis self-consistent field results of D. G. Bounds, Mol. Phys. 38, 2099 (1979), although the trace of the polarizability differs by factors of 2 or more from Bounds' results. We have determined the expansion coefficients for Δμ and Δα, expressed as series in the spherical harmonics of the orientation angles of the intermolecular vector and of unit vectors along the molecular axes. The leading coefficients converge at long range to the predictions from perturbation theory, derived by J. E. Bohr and K. L. C. Hunt, J. Chem. Phys. 87, 3821 (1987); T. Bancewicz, W. G.az, and S. Kielich, Chem. Phys. 128, 321 (1988); and X. Li and K. L. C. Hunt, J. Chem. Phys. 100, 7875 (1994); ibid, 9276 (1994). Based on our results for Δμ, we find excellent agreement for the binary rototranslational absorption spectrum of H2 at 297.5 K as calculated by X. Li, K. L. C. Hunt, F. Wang, M. Abel, and L. Frommhold, Int. J. Spectroscopy 2010, 371201 (2010) and as determined experimentally by G. Bachet, E. R. Cohen, P. Dore, and G. Birnbaum, Can. J. Phys. 61, 591 (1983), out to ˜1500 cm-1. We have also calculated the vibrational spectra out to 20,000 cm-1, at T = 600 K, 1000 K, and 2000 K, for which there are no experimental data. We are currently working to extend the temperature range in the calculations to 7000 K, for application in modeling the spectra of cool white dwarf stars. We have used the results for Δα to calculate collision-induced rototranslational Raman spectra for H2 pairs [M. Gustafsson, L. Frommhold, X. Li, and K. L. C. Hunt, J. Chem. Phys. 130, 164314 (2009)]. Experimental results for the Raman spectra have been reported by U. Bafile, M. Zoppi, F. Barocchi, M. S. Brown, and L. Frommhold, Phys. Rev. A 40, 1654 (1989); U. Bafile, L. Ulivi, M. Zoppi, F. Barocchi, M. Moraldi, and A. Borysow, Phys. Rev. A 42, 6916 (1990); and M. S. Brown, S.-K. Wang, and L. Frommhold, Phys. Rev. A 40, 2276 (1989). Agreement between our calculations and experiment is good for both the polarized and depolarized spectra, with the remaining discrepancies probably attributable to the difference between the static (calculated) and frequency-dependent (experimental) values of Δα.

KANTBP: A program for computing energy levels, reaction matrix and radial wave functions in the coupled-channel hyperspherical adiabatic approach

NASA Astrophysics Data System (ADS)

Chuluunbaatar, O.; Gusev, A. A.; Abrashkevich, A. G.; Amaya-Tapia, A.; Kaschiev, M. S.; Larsen, S. Y.; Vinitsky, S. I.

2007-10-01

A FORTRAN 77 program is presented which calculates energy values, reaction matrix and corresponding radial wave functions in a coupled-channel approximation of the hyperspherical adiabatic approach. In this approach, a multi-dimensional Schrödinger equation is reduced to a system of the coupled second-order ordinary differential equations on the finite interval with homogeneous boundary conditions of the third type. The resulting system of radial equations which contains the potential matrix elements and first-derivative coupling terms is solved using high-order accuracy approximations of the finite-element method. As a test desk, the program is applied to the calculation of the energy values and reaction matrix for an exactly solvable 2D-model of three identical particles on a line with pair zero-range potentials. Program summaryProgram title: KANTBP Catalogue identifier: ADZH_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADZH_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 4224 No. of bytes in distributed program, including test data, etc.: 31 232 Distribution format: tar.gz Programming language: FORTRAN 77 Computer: Intel Xeon EM64T, Alpha 21264A, AMD Athlon MP, Pentium IV Xeon, Opteron 248, Intel Pentium IV Operating system: OC Linux, Unix AIX 5.3, SunOS 5.8, Solaris, Windows XP RAM: depends on (a) the number of differential equations; (b) the number and order of finite-elements; (c) the number of hyperradial points; and (d) the number of eigensolutions required. Test run requires 30 MB Classification: 2.1, 2.4 External routines: GAULEG and GAUSSJ [W.H. Press, B.F. Flanery, S.A. Teukolsky, W.T. Vetterley, Numerical Recipes: The Art of Scientific Computing, Cambridge University Press, Cambridge, 1986] Nature of problem: In the hyperspherical adiabatic approach [J. Macek, J. Phys. B 1 (1968) 831-843; U. Fano, Rep. Progr. Phys. 46 (1983) 97-165; C.D. Lin, Adv. Atom. Mol. Phys. 22 (1986) 77-142], a multi-dimensional Schrödinger equation for a two-electron system [A.G. Abrashkevich, D.G. Abrashkevich, M. Shapiro, Comput. Phys. Comm. 90 (1995) 311-339] or a hydrogen atom in magnetic field [M.G. Dimova, M.S. Kaschiev, S.I. Vinitsky, J. Phys. B 38 (2005) 2337-2352] is reduced by separating the radial coordinate ρ from the angular variables to a system of second-order ordinary differential equations which contain potential matrix elements and first-derivative coupling terms. The purpose of this paper is to present the finite-element method procedure based on the use of high-order accuracy approximations for calculating approximate eigensolutions for such systems of coupled differential equations. Solution method: The boundary problems for coupled differential equations are solved by the finite-element method using high-order accuracy approximations [A.G. Abrashkevich, D.G. Abrashkevich, M.S. Kaschiev, I.V. Puzynin, Comput. Phys. Comm. 85 (1995) 40-64]. The generalized algebraic eigenvalue problem AF=EBF with respect to pair unknowns ( E,F) arising after the replacement of the differential problem by the finite-element approximation is solved by the subspace iteration method using the SSPACE program [K.J. Bathe, Finite Element Procedures in Engineering Analysis, Englewood Cliffs, Prentice-Hall, New York, 1982]. The generalized algebraic eigenvalue problem (A-EB)F=λDF with respect to pair unknowns (λ,F) arising after the corresponding replacement of the scattering boundary problem in open channels at fixed energy value, E, is solved by the LDL factorization of symmetric matrix and back-substitution methods using the DECOMP and REDBAK programs, respectively [K.J. Bathe, Finite Element Procedures in Engineering Analysis, Englewood Cliffs, Prentice-Hall, New York, 1982]. As a test desk, the program is applied to the calculation of the energy values and reaction matrix for an exactly solvable 2D-model of three identical particles on a line with pair zero-range potentials described in [Yu. A. Kuperin, P.B. Kurasov, Yu.B. Melnikov, S.P. Merkuriev, Ann. Phys. 205 (1991) 330-361; O. Chuluunbaatar, A.A. Gusev, S.Y. Larsen, S.I. Vinitsky, J. Phys. A 35 (2002) L513-L525; N.P. Mehta, J.R. Shepard, Phys. Rev. A 72 (2005) 032728-1-11; O. Chuluunbaatar, A.A. Gusev, M.S. Kaschiev, V.A. Kaschieva, A. Amaya-Tapia, S.Y. Larsen, S.I. Vinitsky, J. Phys. B 39 (2006) 243-269]. For this benchmark model the needed analytical expressions for the potential matrix elements and first-derivative coupling terms, their asymptotics and asymptotics of radial solutions of the boundary problems for coupled differential equations have been produced with help of a MAPLE computer algebra system. Restrictions: The computer memory requirements depend on: (a) the number of differential equations; (b) the number and order of finite-elements; (c) the total number of hyperradial points; and (d) the number of eigensolutions required. Restrictions due to dimension sizes may be easily alleviated by altering PARAMETER statements (see Long Write-Up and listing for details). The user must also supply subroutine POTCAL for evaluating potential matrix elements. The user should supply subroutines ASYMEV (when solving the eigenvalue problem) or ASYMSC (when solving the scattering problem) that evaluate the asymptotics of the radial wave functions at the right boundary point in case of a boundary condition of the third type, respectively. Running time: The running time depends critically upon: (a) the number of differential equations; (b) the number and order of finite-elements; (c) the total number of hyperradial points on interval [0,ρ]; and (d) the number of eigensolutions required. The test run which accompanies this paper took 28.48 s without calculation of matrix potentials on the Intel Pentium IV 2.4 GHz.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nielsen, Michael A.; School of Information Technology and Electrical Engineering, University of Queensland, Brisbane, Queensland 4072; Dawson, Christopher M.

The one-way quantum computing model introduced by Raussendorf and Briegel [Phys. Rev. Lett. 86, 5188 (2001)] shows that it is possible to quantum compute using only a fixed entangled resource known as a cluster state, and adaptive single-qubit measurements. This model is the basis for several practical proposals for quantum computation, including a promising proposal for optical quantum computation based on cluster states [M. A. Nielsen, Phys. Rev. Lett. (to be published), quant-ph/0402005]. A significant open question is whether such proposals are scalable in the presence of physically realistic noise. In this paper we prove two threshold theorems which showmore » that scalable fault-tolerant quantum computation may be achieved in implementations based on cluster states, provided the noise in the implementations is below some constant threshold value. Our first threshold theorem applies to a class of implementations in which entangling gates are applied deterministically, but with a small amount of noise. We expect this threshold to be applicable in a wide variety of physical systems. Our second threshold theorem is specifically adapted to proposals such as the optical cluster-state proposal, in which nondeterministic entangling gates are used. A critical technical component of our proofs is two powerful theorems which relate the properties of noisy unitary operations restricted to act on a subspace of state space to extensions of those operations acting on the entire state space. We expect these theorems to have a variety of applications in other areas of quantum-information science.« less

ISICS2011, an updated version of ISICS: A program for calculation K-, L-, and M-shell cross sections from PWBA and ECPSSR theories using a personal computer

NASA Astrophysics Data System (ADS)

Cipolla, Sam J.

2011-11-01

In this new version of ISICS, called ISICS2011, a few omissions and incorrect entries in the built-in file of electron binding energies have been corrected; operational situations leading to un-physical behavior have been identified and flagged. New version program summaryProgram title: ISICS2011 Catalogue identifier: ADDS_v5_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADDS_v5_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 6011 No. of bytes in distributed program, including test data, etc.: 130 587 Distribution format: tar.gz Programming language: C Computer: 80486 or higher-level PCs Operating system: WINDOWS XP and all earlier operating systems Classification: 16.7 Catalogue identifier of previous version: ADDS_v4_0 Journal reference of previous version: Comput. Phys. Commun. 180 (2009) 1716. Does the new version supersede the previous version?: Yes Nature of problem: Ionization and X-ray production cross section calculations for ion-atom collisions. Solution method: Numerical integration of form factor using a logarithmic transform and Gaussian quadrature, plus exact integration limits. Reasons for new version: General need for higher precision in output format for projectile energies; some built-in binding energies needed correcting; some anomalous results occur due to faulty read-in data or calculated parameters becoming un-physical; erroneous calculations could result for the L and M shells when restricted K-shell options are inadvertently chosen; to achieve general compatibility with ISICSoo, a companion C++ version that is portable to Linux and MacOS platforms, has been submitted for publication in the CPC Program Library approximately at the same time as this present new standalone version of ISICS [1]. Summary of revisions: The format field for projectile energies in the output has been expanded from two to four decimal places in order to distinguish between closely spaced energy values. There were a few entries in the executable binding energy file that needed correcting; K shell of Eu, M shells of Zn, M1 shell of Kr. The corrected values were also entered in the ENERGY.DAT file. In addition, an alternate data file of binding energies is included, called ENERGY_GW.DAT, which is more up-to-date [2]. Likewise, an alternate atomic parameters data file is now included, called FLOURE_JC.DAT, which is more up-to-date [3] fluorescence yields for the K and L shells and Coster-Kronig parameters for the L shell. Both data files can be read in using the -f usage option. To do this, the original energy file should be renamed and saved (e.g., ENERGY_BB.DAT) and the new file (ENERGY_GW.DAT ) should be duplicated as ENERGY.DAT to be read in using the -f option. Similarly for reading in an alternate FLOURE.DAT file. As with previous versions, the user can also simply input different values of any input quantity by invoking the "specify your own parameters" option from the main menu. You can also use this option to simply check the values of the built-in values of the parameters. If it still happens that a zero binding energy for a particular sub-shell is read in, the program will not completely abort, but will calculate results for the other sub-shells while setting the affected sub-shell output to zero. In calculating the Coulomb deflection factor, if the quantity inside the radical sign of the parameter z z=√{(1} becomes zero or negative, to prevent the program from aborting, the PWBA cross sections are still calculated while the ECPSSR cross sections are set to zero. This situation can happen for very low energy collisions, such as were noticed for helium ions on copper at energies of E⩽11.2 keV. It was observed during the engineering of ISICSoo [1] that erroneous calculations could result for the L- and M-shell cases when restricted K-shell R or HSR scaling options were inappropriately chosen. The program has now been fixed so that these inappropriate options are ignored for the L and M shells. In the previous versions, the usage for inputting a batch data file was incorrectly stated in the Users Manual as -Bxxx; the correct designation is -Fxxx, or alternatively, -Ixxx, as indicated on the usage screen in running the program. A revised Users Manual is also available. Restrictions: The consumed CPU time increases with the atomic shell (K, L, M), but execution is still very fast. Running time: This depends on which shell and the number of different energies to be used in the calculation. The running time is not significantly changed from the previous version.

EDITORIAL: Annual prizes for best papers

NASA Astrophysics Data System (ADS)

2006-09-01

2005 Roberts Prize The publishers of Physics in Medicine and Biology (PMB) in association with the Institute of Physics and Engineering in Medicine (IPEM) jointly award an annual prize for an article published in PMB during the previous year. The following 14 articles, listed below in chronological order, were rated the best of 2005 based on the (two or three) referees' assessments: P Kundrát et al 2005 Probabilistic two-stage model of cell inactivation by ionizing particles Phys. Med. Biol. 50 1433-47 D Arora et al 2005 Direct thermal dose control of constrained focused ultrasound treatments: phantom and in vivo evaluation Phys. Med. Biol. 50 1919-35 J S Dysart et al 2005 Characterization of Photofrin photobleaching for singlet oxygen dose estimation during photodynamic therapy of MLL cells in vitro Phys. Med. Biol. 50 2597-616 M Defrise et al 2005 Fourier rebinning of time-of-flight PET data Phys. Med. Biol. 50 2749-63 Z Su et al 2005 Systematic investigation of the signal properties of polycrystalline HgI2 detectors under mammographic, radiographic, fluoroscopic and radiotherapy irradiation conditions Phys. Med. Biol. 50 2907-28 E Bräuer-Krisch et al 2005 New irradiation geometry for microbeam radiation therapy Phys. Med. Biol. 50 3103-11 H C Pyo et al 2005 Identification of current density distribution in electrically conducting subject with anisotropic conductivity distribution Phys. Med. Biol. 50 3183-96 R P Findlay et al 2005 Effects of posture on FDTD calculations of specific absorption rate in a voxel model of the human body Phys. Med. Biol. 50 3825-35 G Alexandrakis et al 2005 Tomographic bioluminescence imaging by use of a combined optical-PET (OPET) system: a computer simulation feasibility study Phys. Med. Biol. 50 4225-41 J Keshvari et al 2005 Comparison of radio frequency energy absorption in ear and eye region of children and adults at 900, 1800 and 2450 MHz Phys. Med. Biol. 50 4355-69 J Laufer et al 2005 In vitro measurements of absolute blood oxygen saturation using pulsed near-infrared photoacoustic spectroscopy: accuracy and resolution Phys. Med. Biol. 50 4409-28 Z Cao et al 2005 Optimal number of pinholes in multi-pinhole SPECT for mouse brain imaging---a simulation study Phys. Med. Biol. 50 4609-24 R Dharmakumar et al 2005 A novel microbubble construct for intracardiac or intravascular MR manometry: a theoretical study Phys. Med. Biol. 50 4745-62 R Chopra et al 2005 Method for MRI-guided conformal thermal therapy of prostate with planar transurethral ultrasound heating applicators Phys. Med. Biol. 50 4957-75 The IPEM Publications Committee then assessed and rated these papers in order to choose a winner. We have much pleasure in advising readers that the 2005 Roberts Prize is awarded to: J S Dysart and M S Patterson 2005 Characterization of Photofrin photobleaching for singlet oxygen dose estimation during photodynamic therapy of MLL cells in vitro Phys. Med. Biol. 50 2597-616 2006 Prize for the Highest Cited Paper The annual prize for the most highly cited paper is awarded by the journal publishers to the article published in PMB that has received the most citations1 in the previous 5 years (in this case for the period 2001 to 2005 inclusive). We have much pleasure in advising readers that the 2006 prize is awarded to: P J Keall, V R Kini, S S Vedam and R Mohan 2001 Motion adaptive x-ray therapy: a feasibility study Phys. Med. Biol. 46 1-10 Simon Harris, Publisher Steve Webb, Editor-in-Chief 1 Figures taken from Thomson/ISI

Restoring the consistency with the contact density theorem of a classical density functional theory of ions at a planar electrical double layer.

PubMed

Gillespie, Dirk

2014-11-01

Classical density functional theory (DFT) of fluids is a fast and efficient theory to compute the structure of the electrical double layer in the primitive model of ions where ions are modeled as charged, hard spheres in a background dielectric. While the hard-core repulsive component of this ion-ion interaction can be accurately computed using well-established DFTs, the electrostatic component is less accurate. Moreover, many electrostatic functionals fail to satisfy a basic theorem, the contact density theorem, that relates the bulk pressure, surface charge, and ion densities at their distances of closest approach for ions in equilibrium at a smooth, hard, planar wall. One popular electrostatic functional that fails to satisfy the contact density theorem is a perturbation approach developed by Kierlik and Rosinberg [Phys. Rev. A 44, 5025 (1991)PLRAAN1050-294710.1103/PhysRevA.44.5025] and Rosenfeld [J. Chem. Phys. 98, 8126 (1993)JCPSA60021-960610.1063/1.464569], where the full free-energy functional is Taylor-expanded around a bulk (homogeneous) reference fluid. Here, it is shown that this functional fails to satisfy the contact density theorem because it also fails to satisfy the known low-density limit. When the functional is corrected to satisfy this limit, a corrected bulk pressure is derived and it is shown that with this pressure both the contact density theorem and the Gibbs adsorption theorem are satisfied.

Assessment of the Equivalence of Conventional versus Computer Administration of the Test of Workplace Essential Skills

ERIC Educational Resources Information Center

Whiting, Hal; Kline, Theresa J. B.

2006-01-01

This study examined the equivalency of computer and conventional versions of the Test of Workplace Essential Skills (TOWES), a test of adult literacy skills in Reading Text, Document Use and Numeracy. Seventy-three college students completed the computer version, and their scores were compared with those who had taken the test in the conventional…

Can a numerically stable subgrid-scale model for turbulent flow computation be ideally accurate?: a preliminary theoretical study for the Gaussian filtered Navier-Stokes equations.

PubMed

Ida, Masato; Taniguchi, Nobuyuki

2003-09-01

This paper introduces a candidate for the origin of the numerical instabilities in large eddy simulation repeatedly observed in academic and practical industrial flow computations. Without resorting to any subgrid-scale modeling, but based on a simple assumption regarding the streamwise component of flow velocity, it is shown theoretically that in a channel-flow computation, the application of the Gaussian filtering to the incompressible Navier-Stokes equations yields a numerically unstable term, a cross-derivative term, which is similar to one appearing in the Gaussian filtered Vlasov equation derived by Klimas [J. Comput. Phys. 68, 202 (1987)] and also to one derived recently by Kobayashi and Shimomura [Phys. Fluids 15, L29 (2003)] from the tensor-diffusivity subgrid-scale term in a dynamic mixed model. The present result predicts that not only the numerical methods and the subgrid-scale models employed but also only the applied filtering process can be a seed of this numerical instability. An investigation concerning the relationship between the turbulent energy scattering and the unstable term shows that the instability of the term does not necessarily represent the backscatter of kinetic energy which has been considered a possible origin of numerical instabilities in large eddy simulation. The present findings raise the question whether a numerically stable subgrid-scale model can be ideally accurate.

Numerical Arc Segmentation Algorithm for a Radio Conference (NASARC), version 4.0: User's manual

NASA Technical Reports Server (NTRS)

Whyte, Wayne A., Jr.; Heyward, Ann O.; Ponchak, Denise S.; Spence, Rodney L.; Zuzek, John E.

1988-01-01

The information in the NASARC (Version 4.0) Technical Manual (NASA-TM-101453) and NASARC (Version 4.0) User's Manual (NASA-TM-101454) relates to the state of Numerical Arc Segmentation Algorithm for a Radio Conference (NASARC) software development through November 1, 1988. The Technical Manual describes the NASARC concept and the algorithms used to implement the concept. The User's Manual provides information on computer system considerations, installation instructions, description of input files, and program operation instructions. Significant revisions were incorporated in the Version 4.0 software over prior versions. These revisions have further enhanced the modeling capabilities of the NASARC procedure and provide improved arrangements of predetermined arcs within the geostationary orbit. Array dimensions within the software were structured to fit within the currently available 12-megabyte memory capacity of the International Frequency Registration Board (IFRB) computer facility. A piecewise approach to predetermined arc generation in NASARC (Version 4.) allows worldwide planning problem scenarios to be accommodated within computer run time and memory constraints with enhanced likelihood and ease of solution.

Numerical study of a Vlasov equation for systems with interacting particles

DOE Office of Scientific and Technical Information (OSTI.GOV)

Herrera, Dianela; Curilef, Sergio

2015-03-10

We solve numerically the Vlasov equation for the self-gravitating sheet model. We used the method introduced by Cheng and Knorr [Comput Phys 22, 330-351 (1976)]. We discuss the quasi-stationary state for some thermodynamical observables, specifically the kinetic energy, whose trend is depicted for early evolution.

How quantum are non-negative wavefunctions?

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hastings, M. B.

2016-01-15

We consider wavefunctions which are non-negative in some tensor product basis. We study what possible teleportation can occur in such wavefunctions, giving a complete answer in some cases (when one system is a qubit) and partial answers elsewhere. We use this to show that a one-dimensional wavefunction which is non-negative and has zero correlation length can be written in a “coherent Gibbs state” form, as explained later. We conjecture that such holds in higher dimensions. Additionally, some results are provided on possible teleportation in general wavefunctions, explaining how Schmidt coefficients before measurement limit the possible Schmidt coefficients after measurement, andmore » on the absence of a “generalized area law” [D. Aharonov et al., in Proceedings of Foundations of Computer Science (FOCS) (IEEE, 2014), p. 246; e-print arXiv.org:1410.0951] even for Hamiltonians with no sign problem. One of the motivations for this work is an attempt to prove a conjecture about ground state wavefunctions which have an “intrinsic” sign problem that cannot be removed by any quantum circuit. We show a weaker version of this, showing that the sign problem is intrinsic for commuting Hamiltonians in the same phase as the double semion model under the technical assumption that TQO-2 holds [S. Bravyi et al., J. Math. Phys. 51, 093512 (2010)].« less

Higher-spin theory and holography

NASA Astrophysics Data System (ADS)

Gaberdiel, Matthias; Vasiliev, Mikhail

2013-05-01

This special issue of Journal of Physics A: Mathematical and Theoretical reviews recent developments in higher-spin gauge theories and their applications to holographic dualities. The analysis of higher-spin theories has a very long history, but it took until the mid 1980s for the first consistent higher-spin interactions to be constructed by Bengtsson, Bengtsson and Brink [1] and Berends, Burgers and van Dam [2]. Somewhat later it was shown by Fradkin and Vasiliev [3] that consistent higher-spin gauge theories that involve gravity should necessarily be defined on a curved background. The first consistent interacting higher-spin theories were then formulated at the classical level by Vasiliev in the early 1990s [4]. These higher-spin theories involve an infinite number of massless higher-spin fields that support higher-spin gauge symmetries, and indeed, are largely characterized by this underlying gauge symmetry. The simplest examples are provided by higher-spin theories on (anti)-de Sitter spaces, and in a sense, this anticipated the AdS/CFT correspondence. Indeed, in the tensionless limit of string theory, the massive excitations of string theory become massless, and hence define higher-spin gauge fields. On the other hand, from the dual gauge theory perspective, this is the limit in which the field theory becomes free, and therefore has many conserved higher-spin currents. By the usual AdS/CFT dictionary, these are dual to the higher-spin gauge symmetries of the bulk description. Following this line of argument, Sundborg [5] and Witten [6] suggested in 2001 that a duality relating a higher-spin theory on AdSd to a weakly coupled (d - 1)-dimensional conformal field theory should exist. A concrete proposal was then made by Klebanov and Polyakov [7] who conjectured that the simplest version of a higher-spin gauge theory on AdS4 should be dual to the 3d O(N ) vector model. Recently, much support for this conjecture was obtained by Giombi and Yin [8], and in turn, this has triggered a significant amount of activity in this general area. Among other things, the constraints that are implied by the higher-spin symmetries were analysed (see the paper by Maldacena and Zhiboedov in this issue [9]), and a fairly concrete proposal for how higher-spin theories are related to string theory was made (see the paper by Chang, Minwalla, Sharma and Yin in this issue [10]). Furthermore, a lower dimensional version of the conjecture was put forward by Gaberdiel and Gopakumar [11] that was subsequently also checked in some detail. These dualities hold the promise of offering insights into the inner workings of the AdS/CFT correspondence since they are complex enough to capture the essence of the duality, while at the same time being sufficiently simple in order to allow for a detailed analysis. Moreover, the methods specifically developed in higher-spin theory may be useful for understanding a general mechanism underlying holography, both in higher-spin models and beyond (see the paper by Vasiliev in this issue [12]). Another fascinating aspect of these higher-spin theories lies in the fact that the higher-spin symmetries mix generically fields of different spin, and in particular, the spin-2 metric and higher-spin excitations are related to one another by gauge transformations. As a result, higher-spin theories require a modification of the standard framework of Riemannian geometry since the usual diffeomorphism-invariant tensors are not gauge invariant any longer. In particular, higher-spin theories may therefore open the way towards understanding fundamental concepts of space-time geometry; for example, they may well have key lessons in store for how string theory resolves space-time singularities. In this issue we have collected together a number of review papers, summarizing the aforementioned recent developments, as well as research papers indicating current directions of interest in the study of higher-spin gauge theories. We hope that it will be useful, both for beginners interested in an introduction to the subject, and for experts already working in the field. Three of the reviews deal with the holographic dualities mentioned above: the paper by Giombi and Yin [13] reviews the situation for AdS4/CFT3, while the review by Gaberdiel and Gopakumar [14] deals with the lower-dimensional AdS3/CFT2 version. In addition, the review by Jevicki, Jin and Ye [15] explains a possible way of proving the duality using collective fields. There are two reviews on the construction of black holes in higher-spin gauge theories: the review by Iazeolla and Sundell [16] reviews the situation for 4d higher-spin theories, while the review by Ammon, Gutperle, Kraus and Perlmutter [17] deals with the three-dimensional case for which much progress has been made recently. Finally, the review of Sagnotti [18] explains various general aspects of higher-spin gauge theories. The research papers deal with different aspects of current developments; some are concerned with the holographic duality, while others develop the general theory of higher-spin fields. References [1] Bengtsson A K H, Bengtsson I and Brink L 1983 Cubic interaction terms for arbitrarily extended supermultiplets Nucl. Phys. B 227 41 [2] Berends F A, Burgers G J H Van Dam H 1984 On spin three self interactions Z. Phys. C 24 247 [3] Fradkin E S Vasiliev M A 1987 On the gravitational interaction of massless higher-spin fields Phys. Lett. B 189 89 [4] Vasiliev M A 1992 More on equations of motion for interacting massless fields of all spins in 3+1 dimensions Phys. Lett. B 285 225 [5] Sundborg B 2001 Stringy gravity, interacting tensionless strings and massless higher spins Nucl. Phys. Proc. Suppl. 102 113 (arXiv:hep-th/0103247) [6] Witten E 2001 Spacetime reconstruction Talk at the John Schwarz 60th Birthday Symp. (http://theory.caltech.edu/jhs60/witten/1.html) [7] Klebanov I R Polyakov A M 2002 AdS dual of the critical O (N ) vector model Phys. Lett. B 550 213 (arXiv:hep-th/0210114) [8] Giombi S Yin X 2010 Higher spin gauge theory and holography: the three-point functions J. High Energy Phys. JHEP09(2010)115 (arXiv:0912.3462 [hep-th]) [9] Maldacena J Zhiboedov A 2013 Constraining conformal field theories with a higher spin symmetry J. Phys. A: Math. Theor. 46 214011 (arXiv:1204.3882 [hep-th]) [10] Chang C-M, Minwalla A, Sharma T Yin X 2013 ABJ triality: from higher spin fields to strings J. Phys. A: Math. Theor. 46 214009 (arXiv:1207.4485 [hep-th]) [11] Gaberdiel M R Gopakumar R 2011 An AdS3 dual for minimal model CFTs Phys. Rev. D 83 066007 (arXiv:1011.2986 [hep-th]) [12] Vasiliev M A 2013 Holography, unfolding and higher-spin theory J. Phys. A: Math. Theor. 46 214013 (arXiv:1203.5554 [hep-th]) [13] Giombi S Yin X 2013 The higher spin/vector model duality J. Phys. A: Math. Theor. 46 214003 (arXiv:1208.4036 [hep-th]) [14] Gaberdiel M R Gopakumar R 2013 Minimal model holography J. Phys. A: Math. Theor. 46 214002 (arXiv:1207.6697 [hep-th]) [15] Jevicki A, Jin K Ye Q 2013 Perturbative and non-perturbative aspects in vector model/higher spin duality J. Phys. A: Math. Theor. 46 214005 (arXiv:1212.5215 [hep-th]) [16] Iazeolla C Sundell P 2013 Biaxially symmetric solutions to 4D higher-spin gravity J. Phys. A: Math. Theor. 46 214004 (arXiv:1208.4077 [hep-th]) [17] Ammon M, Gutperle M, Kraus P Perlmutter E 2013 Black holes in three dimensional higher spin gravity: a review J. Phys. A: Math. Theor. 46 214001 (arXiv:1208.5182 [hep-th]) [18] Sagnotti A 2013 Notes on strings and higher spins J. Phys. A: Math. Theor. 46 214006 (arXiv:1112.4285 [hep-th])

Tomography of atomic number and density of materials using dual-energy imaging and the Alvarez and Macovski attenuation model

NASA Astrophysics Data System (ADS)

Paziresh, M.; Kingston, A. M.; Latham, S. J.; Fullagar, W. K.; Myers, G. M.

2016-06-01

Dual-energy computed tomography and the Alvarez and Macovski [Phys. Med. Biol. 21, 733 (1976)] transmitted intensity (AMTI) model were used in this study to estimate the maps of density (ρ) and atomic number (Z) of mineralogical samples. In this method, the attenuation coefficients are represented [Alvarez and Macovski, Phys. Med. Biol. 21, 733 (1976)] in the form of the two most important interactions of X-rays with atoms that is, photoelectric absorption (PE) and Compton scattering (CS). This enables material discrimination as PE and CS are, respectively, dependent on the atomic number (Z) and density (ρ) of materials [Alvarez and Macovski, Phys. Med. Biol. 21, 733 (1976)]. Dual-energy imaging is able to identify sample materials even if the materials have similar attenuation coefficients at single-energy spectrum. We use the full model rather than applying one of several applied simplified forms [Alvarez and Macovski, Phys. Med. Biol. 21, 733 (1976); Siddiqui et al., SPE Annual Technical Conference and Exhibition (Society of Petroleum Engineers, 2004); Derzhi, U.S. patent application 13/527,660 (2012); Heismann et al., J. Appl. Phys. 94, 2073-2079 (2003); Park and Kim, J. Korean Phys. Soc. 59, 2709 (2011); Abudurexiti et al., Radiol. Phys. Technol. 3, 127-135 (2010); and Kaewkhao et al., J. Quant. Spectrosc. Radiat. Transfer 109, 1260-1265 (2008)]. This paper describes the tomographic reconstruction of ρ and Z maps of mineralogical samples using the AMTI model. The full model requires precise knowledge of the X-ray energy spectra and calibration of PE and CS constants and exponents of atomic number and energy that were estimated based on fits to simulations and calibration measurements. The estimated ρ and Z images of the samples used in this paper yield average relative errors of 2.62% and 1.19% and maximum relative errors of 2.64% and 7.85%, respectively. Furthermore, we demonstrate that the method accounts for the beam hardening effect in density (ρ) and atomic number (Z) reconstructions to a significant extent.

Influence of the Renner-Teller Coupling in CO+H Collision Dynamics

NASA Astrophysics Data System (ADS)

Ndengue, Steve Alexandre; Dawes, Richard

2017-06-01

Carbon monoxide is after molecular hydrogen the second most abundant molecule in the universe and an important molecule for processes occurring in the atmosphere, hydrocarbon combustion and the interstellar medium. The rate coefficients of CO in collision with dominant species like H, H_2, He, etc are necessary to understand the CO emission spectrum or to model combustion chemistry processes. The inelastic scattering of CO with H has been intensively studied theoretically in the past decades,^1 mostly using the so-called WKS PES^6 developed by Werner et al. or recently a modified version by Song et al.^2 Though the spectroscopic agreement of the WKS surface with experiment is quite good, so far the studies of scattering dynamics have neglected coupling to an electronic excited state. We present new results on a set of HCO surfaces of the ground and the excited Renner-Teller coupled electronic states^3 with the principal objective of studying the influence of the Renner-Teller coupling on the inelastic scattering of CO+H. Our calculations done using the MCTDH^4 algorithm in the 0-2 eV energy range allow evaluation of the contribution of the Renner-Teller coupling on the rovibrationally inelastic scattering and discuss the relevance and reliability of the calculations. References:} 1. N. Balakrishnan, M. Yan and A. Dalgarno, Astrophys. J. 568, 443 (2002); B.C. Shepler et al, Astron. & Astroph. 475, L15 (2007); L. Song et al, J. Chem. Phys. 142, 204303 (2015); K.M. Walker et al, Astroph. J. 811, 27 (2015). 2. L. Song et al, Astrophys. J. 813, 96 (2015). 3. H.-M. Keller et al, J. Chem. Phys. 105, 4983 (1996). 4. S. Ndengue, R. Dawes and H. Guo, J. Chem. Phys. 144, 244301 (2016). 5. M.H. Beck et al., Phys. Rep. 324, 1 (2000).

A computationally tractable version of the collective model

NASA Astrophysics Data System (ADS)

Rowe, D. J.

2004-05-01

A computationally tractable version of the Bohr-Mottelson collective model is presented which makes it possible to diagonalize realistic collective models and obtain convergent results in relatively small appropriately chosen subspaces of the collective model Hilbert space. Special features of the proposed model are that it makes use of the beta wave functions given analytically by the softened-beta version of the Wilets-Jean model, proposed by Elliott et al., and a simple algorithm for computing SO(5)⊃SO(3) spherical harmonics. The latter has much in common with the methods of Chacon, Moshinsky, and Sharp but is conceptually and computationally simpler. Results are presented for collective models ranging from the spherical vibrator to the Wilets-Jean and axially symmetric rotor-vibrator models.

Star adaptation for two-algorithms used on serial computers

NASA Technical Reports Server (NTRS)

Howser, L. M.; Lambiotte, J. J., Jr.

1974-01-01

Two representative algorithms used on a serial computer and presently executed on the Control Data Corporation 6000 computer were adapted to execute efficiently on the Control Data STAR-100 computer. Gaussian elimination for the solution of simultaneous linear equations and the Gauss-Legendre quadrature formula for the approximation of an integral are the two algorithms discussed. A description is given of how the programs were adapted for STAR and why these adaptations were necessary to obtain an efficient STAR program. Some points to consider when adapting an algorithm for STAR are discussed. Program listings of the 6000 version coded in 6000 FORTRAN, the adapted STAR version coded in 6000 FORTRAN, and the STAR version coded in STAR FORTRAN are presented in the appendices.

Student Assistant for Learning from Text (SALT): a hypermedia reading aid.

PubMed

MacArthur, C A; Haynes, J B

1995-03-01

Student Assistant for Learning from Text (SALT) is a software system for developing hypermedia versions of textbooks designed to help students with learning disabilities and other low-achieving students to compensate for their reading difficulties. In the present study, 10 students with learning disabilities (3 young women and 7 young men ages 15 to 17) in Grades 9 and 10 read passages from a science textbook using a basic computer version and an enhanced computer version. The basic version included the components found in the printed textbook (text, graphics, outline, and questions) and a notebook. The enhanced version added speech synthesis, an on-line glossary, links between questions and text, highlighting of main ideas, and supplementary explanations that summarized important ideas. Students received significantly higher comprehension scores using the enhanced version. Furthermore, students preferred the enhanced version and thought it helped them learn the material better.

Sensitivity of a computer adaptive assessment for measuring functional mobility changes in children enrolled in a community fitness programme.

PubMed

Haley, Stephen M; Fragala-Pinkham, Maria; Ni, Pengsheng

2006-07-01

To examine the relative sensitivity to detect functional mobility changes with a full-length parent questionnaire compared with a computerized adaptive testing version of the questionnaire after a 16-week group fitness programme. Prospective, pre- and posttest study with a 16-week group fitness intervention. Three community-based fitness centres. Convenience sample of children (n = 28) with physical or developmental disabilities. A 16-week group exercise programme held twice a week in a community setting. A full-length (161 items) paper version of a mobility parent questionnaire based on the Pediatric Evaluation of Disability Inventory, but expanded to include expected skills of children up to 15 years old was compared with a 15-item computer adaptive testing version. Both measures were administered at pre- and posttest intervals. Both the full-length Pediatric Evaluation of Disability Inventory and the 15-item computer adaptive testing version detected significant changes between pre- and posttest scores, had large effect sizes, and standardized response means, with a modest decrease in the computer adaptive test as compared with the 161-item paper version. Correlations between the computer adaptive and paper formats across pre- and posttest scores ranged from r = 0.76 to 0.86. Both functional mobility test versions were able to detect positive functional changes at the end of the intervention period. Greater variability in score estimates was generated by the computerized adaptive testing version, which led to a relative reduction in sensitivity as defined by the standardized response mean. Extreme scores were generally more difficult for the computer adaptive format to estimate with as much accuracy as scores in the mid-range of the scale. However, the reduction in accuracy and sensitivity, which did not influence the group effect results in this study, is counterbalanced by the large reduction in testing burden.

Multithreaded transactions in scientific computing: New versions of a computer program for kinematical calculations of RHEED intensity oscillations

NASA Astrophysics Data System (ADS)

Brzuszek, Marcin; Daniluk, Andrzej

2006-11-01

Writing a concurrent program can be more difficult than writing a sequential program. Programmer needs to think about synchronisation, race conditions and shared variables. Transactions help reduce the inconvenience of using threads. A transaction is an abstraction, which allows programmers to group a sequence of actions on the program into a logical, higher-level computation unit. This paper presents multithreaded versions of the GROWTH program, which allow to calculate the layer coverages during the growth of thin epitaxial films and the corresponding RHEED intensities according to the kinematical approximation. The presented programs also contain graphical user interfaces, which enable displaying program data at run-time. New version program summaryTitles of programs:GROWTHGr, GROWTH06 Catalogue identifier:ADVL_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADVL_v2_0 Program obtainable from:CPC Program Library, Queen's University of Belfast, N. Ireland Catalogue identifier of previous version:ADVL Does the new version supersede the original program:No Computer for which the new version is designed and others on which it has been tested: Pentium-based PC Operating systems or monitors under which the new version has been tested: Windows 9x, XP, NT Programming language used:Object Pascal Memory required to execute with typical data:More than 1 MB Number of bits in a word:64 bits Number of processors used:1 No. of lines in distributed program, including test data, etc.:20 931 Number of bytes in distributed program, including test data, etc.: 1 311 268 Distribution format:tar.gz Nature of physical problem: The programs compute the RHEED intensities during the growth of thin epitaxial structures prepared using the molecular beam epitaxy (MBE). The computations are based on the use of kinematical diffraction theory [P.I. Cohen, G.S. Petrich, P.R. Pukite, G.J. Whaley, A.S. Arrott, Surf. Sci. 216 (1989) 222. [1

Implementation of a Message Passing Interface into a Cloud-Resolving Model for Massively Parallel Computing

NASA Technical Reports Server (NTRS)

Juang, Hann-Ming Henry; Tao, Wei-Kuo; Zeng, Xi-Ping; Shie, Chung-Lin; Simpson, Joanne; Lang, Steve

2004-01-01

The capability for massively parallel programming (MPP) using a message passing interface (MPI) has been implemented into a three-dimensional version of the Goddard Cumulus Ensemble (GCE) model. The design for the MPP with MPI uses the concept of maintaining similar code structure between the whole domain as well as the portions after decomposition. Hence the model follows the same integration for single and multiple tasks (CPUs). Also, it provides for minimal changes to the original code, so it is easily modified and/or managed by the model developers and users who have little knowledge of MPP. The entire model domain could be sliced into one- or two-dimensional decomposition with a halo regime, which is overlaid on partial domains. The halo regime requires that no data be fetched across tasks during the computational stage, but it must be updated before the next computational stage through data exchange via MPI. For reproducible purposes, transposing data among tasks is required for spectral transform (Fast Fourier Transform, FFT), which is used in the anelastic version of the model for solving the pressure equation. The performance of the MPI-implemented codes (i.e., the compressible and anelastic versions) was tested on three different computing platforms. The major results are: 1) both versions have speedups of about 99% up to 256 tasks but not for 512 tasks; 2) the anelastic version has better speedup and efficiency because it requires more computations than that of the compressible version; 3) equal or approximately-equal numbers of slices between the x- and y- directions provide the fastest integration due to fewer data exchanges; and 4) one-dimensional slices in the x-direction result in the slowest integration due to the need for more memory relocation for computation.

EDITORIAL: Annual prizes for best papers

NASA Astrophysics Data System (ADS)

2007-07-01

2006 Roberts Prize The publishers of Physics in Medicine and Biology (PMB) in association with the Institute of Physics and Engineering in Medicine (IPEM) jointly award an annual prize for an article published in PMB during the previous year. The following ten articles, listed below in chronological order, were rated the best of 2006 based on the (two or three) referees' assessments: D W Mundy et al 2006 Radiation binary targeted therapy for HER-2 positive breast cancers: assumptions, theoretical assessment and future directions Phys. Med. Biol. 51 1377-91 Y Yang et al 2006 Investigation of optical coherence tomography as an imaging modality in tissue engineering Phys. Med. Biol. 51 1649-59 M Krämer and M Scholz 2006 Rapid calculation of biological effects in ion radiotherapy Phys. Med. Biol. 51 1959-70 P Crespo et al 2006 On the detector arrangement for in-beam PET for hadron therapy monitoring Phys. Med. Biol. 51 2143-63 R J Senden et al 2006 Polymer gel dosimeters with reduced toxicity: a preliminary investigation of the NMR and optical dose-response using different monomers Phys. Med. Biol. 51 3301-14 J Wang et al 2006 FDTD calculation of whole-body average SAR in adult and child models for frequencies from 30 MHz to 3 GHz Phys. Med. Biol. 51 4119-27 C A T Van den Berg et al 2006 The use of MR B+1 imaging for validation of FDTD electromagnetic simulations of human anatomies Phys. Med. Biol. 51 4735-46 S Qin and K W Ferrara 2006 Acoustic response of compliable microvessels containing ultrasound contrast agents Phys. Med. Biol. 51 5065-88 R Kramer et al 2006 Skeletal dosimetry in the MAX06 and the FAX06 phantoms for external exposure to photons based on vertebral 3D-microCT images Phys. Med. Biol. 51 6265-89 R Leiderman et al 2006 Coupling between elastic strain and interstitial fluid flow: ramifications for poroelastic imaging Phys. Med. Biol. 51 6291-313 An IPEM college of jurors then assessed and rated these papers in order to choose a winner. We have much pleasure in advising readers that the 2006 Roberts Prize is awarded to: M Krämer and M Scholz 2006 Rapid calculation of biological effects in ion radiotherapy Phys. Med. Biol. 51 1959-70 2007 Prize for the Highest Cited Paper The annual prize for the most highly cited paper is awarded by the journal publishers (IOP Publishing) to the article published in PMB that has received the most citations1 in the previous 5 years (in this case for the period 2002 to 2006 inclusive). We have much pleasure in advising readers that the 2007 prize is awarded to: S S Vedam, P J Keall, V R Kini, H Mostafavi, H P Shukla and R Mohan 2003 Acquiring a four-dimensional computed tomography dataset using an external respiratory signal Phys. Med. Biol. 48 45-62 Simon Harris, Publisher Steve Webb, Editor-in-Chief 1 Figures taken from Thomson/ISI

The NASA Ames PAH IR Spectroscopic Database: Computational Version 3.00 with Updated Content and the Introduction of Multiple Scaling Factors

NASA Astrophysics Data System (ADS)

Bauschlicher, Charles W., Jr.; Ricca, A.; Boersma, C.; Allamandola, L. J.

2018-02-01

Version 3.00 of the library of computed spectra in the NASA Ames PAH IR Spectroscopic Database (PAHdb) is described. Version 3.00 introduces the use of multiple scale factors, instead of the single scaling factor used previously, to align the theoretical harmonic frequencies with the experimental fundamentals. The use of multiple scale factors permits the use of a variety of basis sets; this allows new PAH species to be included in the database, such as those containing oxygen, and yields an improved treatment of strained species and those containing nitrogen. In addition, the computed spectra of 2439 new PAH species have been added. The impact of these changes on the analysis of an astronomical spectrum through database-fitting is considered and compared with a fit using Version 2.00 of the library of computed spectra. Finally, astronomical constraints are defined for the PAH spectral libraries in PAHdb.

Perpetual extraction of work from a nonequilibrium dynamical system under Markovian feedback control

NASA Astrophysics Data System (ADS)

Kosugi, Taichi

2013-09-01

By treating both control parameters and dynamical variables as probabilistic variables, we develop a succinct theory of perpetual extraction of work from a generic classical nonequilibrium system subject to a heat bath via repeated measurements under a Markovian feedback control. It is demonstrated that a problem for perpetual extraction of work in a nonequilibrium system is reduced to a problem of Markov chain in the higher-dimensional phase space. We derive a version of the detailed fluctuation theorem, which was originally derived for classical nonequilibrium systems by Horowitz and Vaikuntanathan [Phys. Rev. EPLEEE81539-375510.1103/PhysRevE.82.061120 82, 061120 (2010)], in a form suitable for the analyses of perpetual extraction of work. Since our theory is formulated for generic dynamics of probability distribution function in phase space, its application to a physical system is straightforward. As simple applications of the theory, two exactly solvable models are analyzed. The one is a nonequilibrium two-state system and the other is a particle confined to a one-dimensional harmonic potential in thermal equilibrium. For the former example, it is demonstrated that the observer on the transitory steps to the stationary state can lose energy and that work larger than that achieved in the stationary state can be extracted. For the latter example, it is demonstrated that the optimal protocol for the extraction of work via repeated measurements can differ from that via a single measurement. The validity of our version of the detailed fluctuation theorem, which determines the upper bound of the expected work in the stationary state, is also confirmed for both examples. These observations provide useful insights into exploration for realistic modeling of a machine that extracts work from its environment.

Collisional Quenching of Highly-Excited H2 due to H2 Collisions

NASA Astrophysics Data System (ADS)

Wan, Yier; Yang, Benhui H.; Stancil, Phillip C.; Naduvalath, Balakrishnan; Forrey, Robert C.; This work was partially support by Hubble grant HST-AT-13899. We thank Kyle Walkerassistance with vrrmm.

2017-06-01

Collision-induced energy transfer involving H2 molecules are of significant interest, since H2 is the most abundant molecular species in the universe. Collisional de-excitation rate coefficients of the H2-H2 system are necessary to produce accurate models of astrophysical environments. However, accurate calculations of collisional energy transfer are still a challenging problem, especially for highly-excited H2 because a large number of levels must be included in the calculation.Currently, most data are limited to initial rotational levels j up to 8 or initial vibrational levels up to 3. The vast majority of these results involve some form of a reduced-dimensional approach which may be of questionable accuracy. A reliable and accurate four-dimensional PES computed by Patkowski et al. is used in this work along with two quantum scattering programs (MOLSCAT and vrrmm). Another accurate full-dimensional PES has been reported for the H2-H2 system by Hinde.Not all transitions will be explicitly calculated. A zero-energy scaling technique (ZEST) is used to estimate some intermediate transitions from calculated rate coefficients. New inelastic quenching cross section for para-H2+para-H2 collisions with initial level j= 10, 12, 14, 18, 24 are calculated. Calculations for other de-excitation transitions from higher initial levels and collisions involving other spin isomer of hydrogen, ortho-H2+para-H2, ortho-H2+ortho-H2 and para-H2+ortho-H2 are in progress. The coupled- states approximation is also applied to obtain cross sections at high energy.K. Patkowski, et al., J. Chem. Phys. 129, 094304 (2008).J. M. Hutson and S. Green, MOLSCAT Computer code, v14 (1994).K. Walker, 2013, VRRMM: Vibrational/Rotational Rich Man’s MOLSCAT v3.1.K. Walker, Song, L., Yang, B. H.,et al. 2015, ApJ, \\811,27.S. Green, J. Chem. Phys. 62, 2271 (1975).Flower, D. R., Roueff, E. 1998, J. Phys. B, 31, 2935.T. -G. Lee, N. Balakrishnan, R. C. Forrey, P. C. Stancil, G. Shaw, D. R. Schultz, and G. J. Ferland. 2008, ApJ, 689, 1105-1111.P. Diep and J. K. Johnson, J. Chem. Phys. 112, 4465 (2000).R. J. Hinde, J. Chem. Phys. 128, 154308 (2008).R. V. Krems, TwoBC, Univ. British Columbia, Vancouver, CA (2006).

f1: a code to compute Appell's F1 hypergeometric function

NASA Astrophysics Data System (ADS)

Colavecchia, F. D.; Gasaneo, G.

2004-02-01

In this work we present the FORTRAN code to compute the hypergeometric function F1( α, β1, β2, γ, x, y) of Appell. The program can compute the F1 function for real values of the variables { x, y}, and complex values of the parameters { α, β1, β2, γ}. The code uses different strategies to calculate the function according to the ideas outlined in [F.D. Colavecchia et al., Comput. Phys. Comm. 138 (1) (2001) 29]. Program summaryTitle of the program: f1 Catalogue identifier: ADSJ Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADSJ Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Licensing provisions: none Computers: PC compatibles, SGI Origin2∗ Operating system under which the program has been tested: Linux, IRIX Programming language used: Fortran 90 Memory required to execute with typical data: 4 kbytes No. of bits in a word: 32 No. of bytes in distributed program, including test data, etc.: 52 325 Distribution format: tar gzip file External subprograms used: Numerical Recipes hypgeo [W.H. Press et al., Numerical Recipes in Fortran 77, Cambridge Univ. Press, 1996] or chyp routine of R.C. Forrey [J. Comput. Phys. 137 (1997) 79], rkf45 [L.F. Shampine and H.H. Watts, Rep. SAND76-0585, 1976]. Keywords: Numerical methods, special functions, hypergeometric functions, Appell functions, Gauss function Nature of the physical problem: Computing the Appell F1 function is relevant in atomic collisions and elementary particle physics. It is usually the result of multidimensional integrals involving Coulomb continuum states. Method of solution: The F1 function has a convergent-series definition for | x|<1 and | y|<1, and several analytic continuations for other regions of the variable space. The code tests the values of the variables and selects one of the precedent cases. In the convergence region the program uses the series definition near the origin of coordinates, and a numerical integration of the third-order differential parametric equation for the F1 function. Also detects several special cases according to the values of the parameters. Restrictions on the complexity of the problem: The code is restricted to real values of the variables { x, y}. Also, there are some parameter domains that are not covered. These usually imply differences between integer parameters that lead to negative integer arguments of Gamma functions. Typical running time: Depends basically on the variables. The computation of Table 4 of [F.D. Colavecchia et al., Comput. Phys. Comm. 138 (1) (2001) 29] (64 functions) requires approximately 0.33 s in a Athlon 900 MHz processor.

Classical simulation of infinite-size quantum lattice systems in two spatial dimensions.

PubMed

Jordan, J; Orús, R; Vidal, G; Verstraete, F; Cirac, J I

2008-12-19

We present an algorithm to simulate two-dimensional quantum lattice systems in the thermodynamic limit. Our approach builds on the projected entangled-pair state algorithm for finite lattice systems [F. Verstraete and J. I. Cirac, arxiv:cond-mat/0407066] and the infinite time-evolving block decimation algorithm for infinite one-dimensional lattice systems [G. Vidal, Phys. Rev. Lett. 98, 070201 (2007)10.1103/PhysRevLett.98.070201]. The present algorithm allows for the computation of the ground state and the simulation of time evolution in infinite two-dimensional systems that are invariant under translations. We demonstrate its performance by obtaining the ground state of the quantum Ising model and analyzing its second order quantum phase transition.

Large-Scale Semidefinite Programming for Many-Electron Quantum Mechanics

NASA Astrophysics Data System (ADS)

Mazziotti, David A.

2011-02-01

The energy of a many-electron quantum system can be approximated by a constrained optimization of the two-electron reduced density matrix (2-RDM) that is solvable in polynomial time by semidefinite programming (SDP). Here we develop a SDP method for computing strongly correlated 2-RDMs that is 10-20 times faster than previous methods [D. A. Mazziotti, Phys. Rev. Lett. 93, 213001 (2004)PRLTAO0031-900710.1103/PhysRevLett.93.213001]. We illustrate with (i) the dissociation of N2 and (ii) the metal-to-insulator transition of H50. For H50 the SDP problem has 9.4×106 variables. This advance also expands the feasibility of large-scale applications in quantum information, control, statistics, and economics.

Spin-orbit precession along eccentric orbits: Improving the knowledge of self-force corrections and of their effective-one-body counterparts

NASA Astrophysics Data System (ADS)

Bini, Donato; Damour, Thibault; Geralico, Andrea

2018-05-01

The (first-order) gravitational self-force correction to the spin-orbit precession of a spinning compact body along a slightly eccentric orbit around a Schwarzschild black hole is computed through the ninth post-Newtonian order and to second order in the eccentricity, improving recent results by Kavanagh et al. [Phys. Rev. D 96, 064012 (2017), 10.1103/PhysRevD.96.064012]. We show that our higher-accurate theoretical estimates of the spin precession exhibits an improved agreement with corresponding numerical self-force data. We convert our new theoretical results into its corresponding effective-one-body counterpart, thereby determining several new post-Newtonian terms in the gyrogravitomagnetic ratio gS * .

Quantum correlations in a family of bipartite separable qubit states

NASA Astrophysics Data System (ADS)

Xie, Chuanmei; Liu, Yimin; Chen, Jianlan; Zhang, Zhanjun

2017-03-01

Quantum correlations (QCs) in some separable states have been proposed as a key resource for certain quantum communication tasks and quantum computational models without entanglement. In this paper, a family of nine-parameter separable states, obtained from arbitrary mixture of two sets of bi-qubit product pure states, is considered. QCs in these separable states are studied analytically or numerically using four QC quantifiers, i.e., measurement-induced disturbance (Luo in Phys Rev A77:022301, 2008), ameliorated MID (Girolami et al. in J Phys A Math Theor 44:352002, 2011),quantum dissonance (DN) (Modi et al. in Phys Rev Lett 104:080501, 2010), and new quantum dissonance (Rulli in Phys Rev A 84:042109, 2011), respectively. First, an inherent symmetry in the concerned separable states is revealed, that is, any nine-parameter separable states concerned in this paper can be transformed to a three-parameter kernel state via some certain local unitary operation. Then, four different QC expressions are concretely derived with the four QC quantifiers. Furthermore, some comparative studies of the QCs are presented, discussed and analyzed, and some distinct features about them are exposed. We find that, in the framework of all the four QC quantifiers, the more mixed the original two pure product states, the bigger QCs the separable states own. Our results reveal some intrinsic features of QCs in separable systems in quantum information.

Interaction of Fast Ions with Global Plasma Modes in the C-2 Field Reversed Configuration Experiment

NASA Astrophysics Data System (ADS)

Smirnov, Artem; Dettrick, Sean; Clary, Ryan; Korepanov, Sergey; Thompson, Matthew; Trask, Erik; Tuszewski, Michel

2012-10-01

A high-confinement operating regime [1] with plasma lifetimes significantly exceeding past empirical scaling laws was recently obtained by combining plasma gun edge biasing and tangential Neutral Beam Injection (NBI) in the C-2 field-reversed configuration (FRC) experiment [2, 3]. We present experimental and computational results on the interaction of fast ions with the n=2 rotational and n=1 wobble modes in the C-2 FRC. It is found that the n=2 mode is similar to quadrupole magnetic fields in its detrimental effect on the fast ion transport due to symmetry breaking. The plasma gun generates an inward radial electric field, thus stabilizing the n=2 rotational instability without applying the quadrupole magnetic fields. The resultant FRCs are nearly axisymmetric, which enables fast ion confinement. The NBI further suppresses the n=2 mode, improves the plasma confinement characteristics, and increases the plasma configuration lifetime [4]. The n=1 wobble mode has relatively little effect on the fast ion transport, likely due to the approximate axisymmetry about the displaced plasma column. [4pt] [1] M. Tuszewski et al., Phys. Rev. Lett. 108, 255008 (2012).[0pt] [2] M. Binderbauer et al., Phys. Rev. Lett. 105, 045003 (2010).[0pt] [3] H.Y. Guo et al., Phys. Plasmas 18, 056110 (2011).[0pt] [4] M. Tuszewski et al., Phys. Plasmas 19, 056108 (2012)

Semiclassical Wigner theory of photodissociation in three dimensions: Shedding light on its basis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Arbelo-González, W.; CNRS, Institut des Sciences Moléculaires, UMR 5255, 33405 Talence; Université Bordeaux, Institut des Sciences Moléculaires, UMR 5255, 33405 Talence

2015-04-07

The semiclassical Wigner theory (SCWT) of photodissociation dynamics, initially proposed by Brown and Heller [J. Chem. Phys. 75, 186 (1981)] in order to describe state distributions in the products of direct collinear photodissociations, was recently extended to realistic three-dimensional triatomic processes of the same type [Arbelo-González et al., Phys. Chem. Chem. Phys. 15, 9994 (2013)]. The resulting approach, which takes into account rotational motions in addition to vibrational and translational ones, was applied to a triatomic-like model of methyl iodide photodissociation and its predictions were found to be in nearly quantitative agreement with rigorous quantum results, but at a muchmore » lower computational cost, making thereby SCWT a potential tool for the study of polyatomic reaction dynamics. Here, we analyse the main reasons for this agreement by means of an elementary model of fragmentation explicitly dealing with the rotational motion only. We show that our formulation of SCWT makes it a semiclassical approximation to an approximate planar quantum treatment of the dynamics, both of sufficient quality for the whole treatment to be satisfying.« less

Spherical crystals in dusty plasmas - Simulation and theory

NASA Astrophysics Data System (ADS)

Bonitz, M.; Henning, C.; Golubnychiy, V.; Baumgartner, H.; Ludwig, P.; Arp, O.; Block, D.; Piel, A.; Melzer, A.; Kraeft, W. D.

2006-10-01

Coulomb crystals in spherically symmetric traps have been found in trapped cold ions and, recently, in dusty plasmas at room temperature [1] allowing for precision measurements, including individual particle positions and trajectories. Thus, for the first time, strong correlation phenomena can be studied directly on the microscopic level which allows for detailed comparisons with theoretical results and computer simulations. We present molecular dynamics and Monte Carlo simulations of Coulomb crystals in the range from 10 to 10,000 particles which agree very well with the measurements [3]. The results include the ground state shell configurations and symmetry properties [2,3], the crystal stability and melting behavior. Finally, a thermodynamic theory is developed and compared to simpler models, such as shell models [4]. [1] O. Arp, D. Block, A. Piel, and A. Melzer, Phys. Rev. Lett. 93, 165004 (2004). [2] P. Ludwig, S. Kosse, and M. Bonitz, Phys. Rev. E 71, 046403 (2005). [3] M. Bonitz, D. Block, O. Arp, V. Golubnychiy, H. Baumgartner, P. Ludwig, A. Piel, and A. Filinov, Phys. Rev. Lett. 96, 075001 (2006). [4] C. Henning et al., submitted for publication.

Cross-cultural Adaptation and Validation of the Victorian Institute of Sport Assessment-Patella Questionnaire for French-Speaking Patients With Patellar Tendinopathy.

PubMed

Kaux, Jean-François; Delvaux, François; Oppong-Kyei, Julian; Beaudart, Charlotte; Buckinx, Fanny; Croisier, Jean-Louis; Forthomme, Bénédicte; Crielaard, Jean-Michel; Bruyère, Olivier

2016-05-01

Study Design Clinical measurement study. Background The Victorian Institute of Sport Assessment-Patella (VISA-P), originally developed in English, assesses the severity of patellar tendinopathy symptoms. To date, no French version of the questionnaire exists. Objectives The aim of our study was to translate the VISA-P into French and verify its psychometric properties. Methods The translation and cultural adaptation were performed according to international recommendations in 6 steps: initial translation, translation merging, back translation to the original language, use of an expert committee to reach a prefinal version, test of the prefinal version, and expert committee appraisal of a final version. Afterward, the psychometric properties of the final French version (VISA-PF) were assessed in 92 subjects, divided into 3 groups: pathological subjects (n = 28), asymptomatic subjects (n = 22), and sports-risk subjects (n = 42). Results All members of the expert committee agreed with the final version. On a scale ranging from 0 to 100, with 100 representing an asymptomatic subject, the average ± SD scores on the VISA-PF were 53 ± 17 for the pathological group, 99 ± 2 for the healthy group, and 86 ± 14 for the sports-risk group. The test-retest reliability of the VISA-PF was excellent, with good internal consistency. Correlations between the VISA-PF and divergent validity of the Medical Outcomes Study 36-Item Short-Form Health Survey (SF-36) were low, and the correlation coefficient values measured between the VISA-PF scores and converged items of the SF-36 were higher. Conclusion The VISA-PF is understandable, valid, and suitable for French-speaking patients with patellar tendinopathy. J Orthop Sports Phys Ther 2016;46(5):384-390. Epub 21 Mar 2016. doi:10.2519/jospt.2016.5937.

A massively parallel computational approach to coupled thermoelastic/porous gas flow problems

NASA Technical Reports Server (NTRS)

Shia, David; Mcmanus, Hugh L.

1995-01-01

A new computational scheme for coupled thermoelastic/porous gas flow problems is presented. Heat transfer, gas flow, and dynamic thermoelastic governing equations are expressed in fully explicit form, and solved on a massively parallel computer. The transpiration cooling problem is used as an example problem. The numerical solutions have been verified by comparison to available analytical solutions. Transient temperature, pressure, and stress distributions have been obtained. Small spatial oscillations in pressure and stress have been observed, which would be impractical to predict with previously available schemes. Comparisons between serial and massively parallel versions of the scheme have also been made. The results indicate that for small scale problems the serial and parallel versions use practically the same amount of CPU time. However, as the problem size increases the parallel version becomes more efficient than the serial version.

Rotary engine performance computer program (RCEMAP and RCEMAPPC): User's guide

NASA Technical Reports Server (NTRS)

Bartrand, Timothy A.; Willis, Edward A.

1993-01-01

This report is a user's guide for a computer code that simulates the performance of several rotary combustion engine configurations. It is intended to assist prospective users in getting started with RCEMAP and/or RCEMAPPC. RCEMAP (Rotary Combustion Engine performance MAP generating code) is the mainframe version, while RCEMAPPC is a simplified subset designed for the personal computer, or PC, environment. Both versions are based on an open, zero-dimensional combustion system model for the prediction of instantaneous pressures, temperature, chemical composition and other in-chamber thermodynamic properties. Both versions predict overall engine performance and thermal characteristics, including bmep, bsfc, exhaust gas temperature, average material temperatures, and turbocharger operating conditions. Required inputs include engine geometry, materials, constants for use in the combustion heat release model, and turbomachinery maps. Illustrative examples and sample input files for both versions are included.

PLNoise: a package for exact numerical simulation of power-law noises

NASA Astrophysics Data System (ADS)

Milotti, Edoardo

2006-08-01

Many simulations of stochastic processes require colored noises: here I describe a small program library that generates samples with a tunable power-law spectral density: the algorithm can be modified to generate more general colored noises, and is exact for all time steps, even when they are unevenly spaced (as may often happen in the case of astronomical data, see e.g. [N.R. Lomb, Astrophys. Space Sci. 39 (1976) 447]. The method is exact in the sense that it reproduces a process that is theoretically guaranteed to produce a range-limited power-law spectrum 1/f with -1<β⩽1. The algorithm has a well-behaved computational complexity, it produces a nearly perfect Gaussian noise, and its computational efficiency depends on the required degree of noise Gaussianity. Program summaryTitle of program: PLNoise Catalogue identifier:ADXV_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADXV_v1_0.html Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Licensing provisions: none Programming language used: ANSI C Computer: Any computer with an ANSI C compiler: the package has been tested with gcc version 3.2.3 on Red Hat Linux 3.2.3-52 and gcc version 4.0.0 and 4.0.1 on Apple Mac OS X-10.4 Operating system: All operating systems capable of running an ANSI C compiler No. of lines in distributed program, including test data, etc.:6238 No. of bytes in distributed program, including test data, etc.:52 387 Distribution format:tar.gz RAM: The code of the test program is very compact (about 50 Kbytes), but the program works with list management and allocates memory dynamically; in a typical run (like the one discussed in Section 4 in the long write-up) with average list length 2ṡ10, the RAM taken by the list is 200 Kbytes. External routines: The package needs external routines to generate uniform and exponential deviates. The implementation described here uses the random number generation library ranlib freely available from Netlib [B.W. Brown, J. Lovato, K. Russell, ranlib, available from Netlib, http://www.netlib.org/random/index.html, select the C version ranlib.c], but it has also been successfully tested with the random number routines in Numerical Recipes [W.H. Press, S.A. Teulkolsky, W.T. Vetterling, B.P. Flannery, Numerical Recipes in C: The Art of Scientific Computing, second ed., Cambridge Univ. Press, Cambridge, 1992, pp. 274-290]. Notice that ranlib requires a pair of routines from the linear algebra package LINPACK, and that the distribution of ranlib includes the C source of these routines, in case LINPACK is not installed on the target machine. Nature of problem: Exact generation of different types of Gaussian colored noise. Solution method: Random superposition of relaxation processes [E. Milotti, Phys. Rev. E 72 (2005) 056701]. Unusual features: The algorithm is theoretically guaranteed to be exact, and unlike all other existing generators it can generate samples with uneven spacing. Additional comments: The program requires an initialization step; for some parameter sets this may become rather heavy. Running time: Running time varies widely with different input parameters, however in a test run like the one in Section 4 in this work, the generation routine took on average about 7 ms for each sample.

Computation of the radiation amplitude of oscillons

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fodor, Gyula; Forgacs, Peter; LMPT, CNRS-UMR 6083, Universite de Tours, Parc de Grandmont, 37200 Tours

2009-03-15

The radiation loss of small-amplitude oscillons (very long-living, spatially localized, time-dependent solutions) in one-dimensional scalar field theories is computed in the small-amplitude expansion analytically using matched asymptotic series expansions and Borel summation. The amplitude of the radiation is beyond all orders in perturbation theory and the method used has been developed by Segur and Kruskal in Phys. Rev. Lett. 58, 747 (1987). Our results are in good agreement with those of long-time numerical simulations of oscillons.

Supporting ontology adaptation and versioning based on a graph of relevance

NASA Astrophysics Data System (ADS)

Sassi, Najla; Jaziri, Wassim; Alharbi, Saad

2016-11-01

Ontologies recently have become a topic of interest in computer science since they are seen as a semantic support to explicit and enrich data-models as well as to ensure interoperability of data. Moreover, supporting ontology adaptation becomes essential and extremely important, mainly when using ontologies in changing environments. An important issue when dealing with ontology adaptation is the management of several versions. Ontology versioning is a complex and multifaceted problem as it should take into account change management, versions storage and access, consistency issues, etc. The purpose of this paper is to propose an approach and tool for ontology adaptation and versioning. A series of techniques are proposed to 'safely' evolve a given ontology and produce a new consistent version. The ontology versions are ordered in a graph according to their relevance. The relevance is computed based on four criteria: conceptualisation, usage frequency, abstraction and completeness. The techniques to carry out the versioning process are implemented in the Consistology tool, which has been developed to assist users in expressing adaptation requirements and managing ontology versions.

Theory comparison and numerical benchmarking on neoclassical toroidal viscosity torque

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Zhirui; Park, Jong-Kyu; Logan, Nikolas

Systematic comparison and numerical benchmarking have been successfully carried out among three different approaches of neoclassical toroidal viscosity (NTV) theory and the corresponding codes: IPEC-PENT is developed based on the combined NTV theory but without geometric simplifications [Park et al., Phys. Rev. Lett. 102, 065002 (2009)]; MARS-Q includes smoothly connected NTV formula [Shaing et al., Nucl. Fusion 50, 025022 (2010)] based on Shaing's analytic formulation in various collisionality regimes; MARS-K, originally computing the drift kinetic energy, is upgraded to compute the NTV torque based on the equivalence between drift kinetic energy and NTV torque [J.-K. Park, Phys. Plasma 18, 110702more » (2011)]. The derivation and numerical results both indicate that the imaginary part of drift kinetic energy computed by MARS-K is equivalent to the NTV torque in IPEC-PENT. In the benchmark of precession resonance between MARS-Q and MARS-K/IPEC-PENT, the agreement and correlation between the connected NTV formula and the combined NTV theory in different collisionality regimes are shown for the first time. Additionally, both IPEC-PENT and MARS-K indicate the importance of the bounce harmonic resonance which can greatly enhance the NTV torque when E×B drift frequency reaches the bounce resonance condition.« less

The liquid-liquid transition in supercooled ST2 water: a comparison between umbrella sampling and well-tempered metadynamics.

PubMed

Palmer, Jeremy C; Car, Roberto; Debenedetti, Pablo G

2013-01-01

We investigate the metastable phase behaviour of the ST2 water model under deeply supercooled conditions. The phase behaviour is examined using umbrella sampling (US) and well-tempered metadynamics (WT-MetaD) simulations to compute the reversible free energy surface parameterized by density and bond-orientation order. We find that free energy surfaces computed with both techniques clearly show two liquid phases in coexistence, in agreement with our earlier US and grand canonical Monte Carlo calculations [Y. Liu, J. C. Palmer, A. Z. Panagiotopoulos and P. G. Debenedetti, J Chem Phys, 2012, 137, 214505; Y. Liu, A. Z. Panagiotopoulos and P. G. Debenedetti, J Chem Phys, 2009, 131, 104508]. While we demonstrate that US and WT-MetaD produce consistent results, the latter technique is estimated to be more computationally efficient by an order of magnitude. As a result, we show that WT-MetaD can be used to study the finite-size scaling behaviour of the free energy barrier separating the two liquids for systems containing 192, 300 and 400 ST2 molecules. Although our results are consistent with the expected N(2/3) scaling law, we conclude that larger systems must be examined to provide conclusive evidence of a first-order phase transition and associated second critical point.

Properties of Organic Liquids when Simulated with Long-Range Lennard-Jones Interactions.

PubMed

Fischer, Nina M; van Maaren, Paul J; Ditz, Jonas C; Yildirim, Ahmet; van der Spoel, David

2015-07-14

In order to increase the accuracy of classical computer simulations, existing methodologies may need to be adapted. Hitherto, most force fields employ a truncated potential function to model van der Waals interactions, sometimes augmented with an analytical correction. Although such corrections are accurate for homogeneous systems with a long cutoff, they should not be used in inherently inhomogeneous systems such as biomolecular and interface systems. For such cases, a variant of the particle mesh Ewald algorithm (Lennard-Jones PME) was already proposed 20 years ago (Essmann et al. J. Chem. Phys. 1995, 103, 8577-8593), but it was implemented only recently (Wennberg et al. J. Chem. Theory Comput. 2013, 9, 3527-3537) in a major simulation code (GROMACS). The availability of this method allows surface tensions of liquids as well as bulk properties to be established, such as density and enthalpy of vaporization, without approximations due to truncation. Here, we report on simulations of ≈150 liquids (taken from a force field benchmark: Caleman et al. J. Chem. Theory Comput. 2012, 8, 61-74) using three different force fields and compare simulations with and without explicit long-range van der Waals interactions. We find that the density and enthalpy of vaporization increase for most liquids using the generalized Amber force field (GAFF, Wang et al. J. Comput. Chem. 2004, 25, 1157-1174) and the Charmm generalized force field (CGenFF, Vanommeslaeghe et al. J. Comput. Chem. 2010, 31, 671-690) but less so for OPLS/AA (Jorgensen and Tirado-Rives, Proc. Natl. Acad. Sci. U.S.A. 2005, 102, 6665-6670), which was parametrized with an analytical correction to the van der Waals potential. The surface tension increases by ≈10(-2) N/m for all force fields. These results suggest that van der Waals attractions in force fields are too strong, in particular for the GAFF and CGenFF. In addition to the simulation results, we introduce a new version of a web server, http://virtualchemistry.org, aimed at facilitating sharing and reuse of input files for molecular simulations.

Doing It Right: 366 answers to computing questions you didn't know you had

DOE Office of Scientific and Technical Information (OSTI.GOV)

Herring, Stuart Davis

Slides include information on history: version control, version control: branches, version control: Git, releases, requirements, readability, readability control flow, global variables, architecture, architecture redundancy, processes, input/output, unix, etcetera.

Relativistic R -matrix calculations for the electron-impact excitation of neutral molybdenum

NASA Astrophysics Data System (ADS)

Smyth, R. T.; Johnson, C. A.; Ennis, D. A.; Loch, S. D.; Ramsbottom, C. A.; Ballance, C. P.

2017-10-01

A recent PISCES-B Mod experiment [Nishijima et al., J. Phys. B 43, 225701 (2010), 10.1088/0953-4075/43/22/225701] has revealed up to a factor of 5 discrepancy between measurement and the two existing theoretical models [Badnell et al., J. Phys. B 29, 3683 (1996), 10.1088/0953-4075/29/16/014; Bartschat et al., J. Phys. B 35, 2899 (2002), 10.1088/0953-4075/35/13/305], providing important diagnostics for Mo i. In the following paper we address this issue by employing a relativistic atomic structure and R -matrix scattering calculations to improve upon the available models for future applications and benchmark results against a recent Compact Toroidal Hybrid experiment [Hartwell et al., Fusion Sci. Technol. 72, 76 (2017), 10.1080/15361055.2017.1291046]. We determine the atomic structure of Mo i using grasp0, which implements the multiconfigurational Dirac-Fock method. Fine structure energies and radiative transition rates are presented and compared to existing experimental and theoretical values. The electron-impact excitation of Mo i is investigated using the relativistic R -matrix method and the parallel versions of the Dirac atomic R -matrix codes. Electron-impact excitation cross sections are presented and compared to the few available theoretical cross sections. Throughout, our emphasis is on improving the results for the z 1,2,3o5P →a S52,z 2,3,4o7P → a S73 and y 2,3,4o7P → a S73 electric dipole transitions of particular relevance for diagnostic work.

Testing validity of the Kirkwood approximation using an extended Sznajd model

NASA Astrophysics Data System (ADS)

Timpanaro, André M.; Galam, Serge

2015-12-01

We revisit the deduction of the exit probability of the one-dimensional Sznajd model through the Kirkwood approximation [F. Slanina et al., Europhys. Lett. 82, 18006 (2008), 10.1209/0295-5075/82/18006]. This approximation is peculiar in that, in spite of the agreement with simulation results [F. Slanina et al., Europhys. Lett. 82, 18006 (2008), 10.1209/0295-5075/82/18006; R. Lambiotte and S. Redner, Europhys. Lett. 82, 18007 (2008), 10.1209/0295-5075/82/18007; A. M. Timpanaro and C. P. C. Prado, Phys. Rev. E 89, 052808 (2014), 10.1103/PhysRevE.89.052808], the hypothesis about the correlation lengths behind it are inconsistent and fixing these inconsistencies leads to the same results as a simple mean field. We use an extended version of the Sznajd model to test the Kirkwood approximation in a wider context. This model includes the voter, Sznajd, and "United we stand, divided we fall" models [R. A. Holley and T. M. Liggett, Ann. Prob. 3, 643 (1975), 10.1214/aop/1176996306; K. Sznajd-Weron and J. Sznajd, Int. J. Mod. Phys. C 11, 1157 (2000), 10.1142/S0129183100000936] as different parameter combinations, meaning that some analytical results from these models can be used to evaluate the performance of the Kirkwood approximation. We also compare the predicted exit probability with simulation results for networks with 103 sites. The results show clearly the regions in parameter space where the approximation gives accurate predictions, as well as where it starts failing, leading to a better understanding of its reliability.

Program CALIB. [for computing noise levels for helicopter version of S-191 filter wheel spectrometer

NASA Technical Reports Server (NTRS)

Mendlowitz, M. A.

1973-01-01

The program CALIB, which was written to compute noise levels and average signal levels of aperture radiance for the helicopter version of the S-191 filter wheel spectrometer is described. The program functions, and input description are included along with a compiled program listing.

Simulation of the Physics of Flight

ERIC Educational Resources Information Center

Lane, W. Brian

2013-01-01

Computer simulations continue to prove to be a valuable tool in physics education. Based on the needs of an Aviation Physics course, we developed the PHYSics of FLIght Simulator (PhysFliS), which numerically solves Newton's second law for an airplane in flight based on standard aerodynamics relationships. The simulation can be used to pique…

Vibrational effects in x-ray absorption and resonant inelastic x-ray scattering using a semiclassical scheme

NASA Astrophysics Data System (ADS)

Ljungberg, Mathias P.

2017-12-01

A method is presented for describing vibrational effects in x-ray absorption spectroscopy and resonant inelastic x-ray scattering (RIXS) using a combination of the classical Franck-Condon (FC) approximation and classical trajectories run on the core-excited state. The formulation of RIXS is an extension of the semiclassical Kramers-Heisenberg formalism of Ljungberg et al. [Phys. Rev. B 82, 245115 (2010), 10.1103/PhysRevB.82.245115] to the resonant case, retaining approximately the same computational cost. To overcome difficulties with connecting the absorption and emission processes in RIXS, the classical FC approximation is used for the absorption, which is seen to work well provided that a zero-point-energy correction is included. In the case of core-excited states with dissociative character, the method is capable of closely reproducing the main features for one-dimensional test systems, compared to the quantum-mechanical formulation. Due to the good accuracy combined with the relatively low computational cost, the method has great potential of being used for complex systems with many degrees of freedom, such as liquids and surface adsorbates.

A novel feedback algorithm for simulating controlled dynamics and confinement in the advanced reversed-field pinch

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dahlin, J.-E.; Scheffel, J.

2005-06-15

In the advanced reversed-field pinch (RFP), the current density profile is externally controlled to diminish tearing instabilities. Thus the scaling of energy confinement time with plasma current and density is improved substantially as compared to the conventional RFP. This may be numerically simulated by introducing an ad hoc electric field, adjusted to generate a tearing mode stable parallel current density profile. In the present work a current profile control algorithm, based on feedback of the fluctuating electric field in Ohm's law, is introduced into the resistive magnetohydrodynamic code DEBSP [D. D. Schnack and D. C. Baxter, J. Comput. Phys. 55,more » 485 (1984); D. D. Schnack, D. C. Barnes, Z. Mikic, D. S. Marneal, E. J. Caramana, and R. A. Nebel, Comput. Phys. Commun. 43, 17 (1986)]. The resulting radial magnetic field is decreased considerably, causing an increase in energy confinement time and poloidal {beta}. It is found that the parallel current density profile spontaneously becomes hollow, and that a formation, being related to persisting resistive g modes, appears close to the reversal surface.« less

Monolayer Adsorption of Ar and Kr on Graphite: Theoretical Isotherms and Spreading Pressures

PubMed

Mulero; Cuadros

1997-02-01

The validity of analytical equations for two-dimensional fluids in the prediction of monolayer adsorption isotherms and spreading pressures of rare gases on graphite is analyzed. The statistical mechanical theory of Steele is used to relate the properties of the adsorbed and two-dimensional fluids. In such theory the model of graphite is a perfectly flat surface, which means that only the first order contribution of the fluid-solid interactions are taken into account. Two analytical equations for two-dimensional Lennard-Jones fluids are used: one proposed by Reddy-O'Shea, based in the fit on pressure and potential energy computer simulated results, and other proposed by Cuadros-Mulero, based in the fit of the Helmholtz free energy calculated from computer simulated results of the radial distribution function. The theoretical results are compared with experimental results of Constabaris et al. (J. Chem. Phys. 37, 915 (1962)) for Ar and of Putnam and Fort (J. Phys. Chem. 79, 459 (1975)) for Kr. Good agreement is found using both equations in both cases.

Testing the Porcelli Sawtooth Trigger Module

NASA Astrophysics Data System (ADS)

Bateman, G.; Nave, M. F. F.; Parail, V.

2005-10-01

The Porcelli sawtooth trigger model [1] is implemented as a module for the National Transport Code Collaboration Module Library [2] and is tested using BALDUR and JETTO integrated modeling simulations of JET and other tokamak discharges. Statistical techniques are used to compute the average sawtooth period and the random scatter in sawtooth periods obtained during selected time intervals in the simulations compared with the corresponding statistical measures obtained from experimental data. It is found that the results are affected systematically by the fraction of magnetic reconnection during each sawtooth crash and by the model that is used for transport within the sawtooth mixing region. The physical processes that affect the sawtooth cycle in the simulations are found to involve an interaction among magnetic diffusion, reheating within the sawtooth mixing region, the instabilities that trigger a sawtooth crash in the Porcelli model, and the magnetic reconnection produced by each sawtooth crash. [1] F. Porcelli, et al., Plasma Phys. Contol. Fusion 38 (1996) 2163. [2] A.H. Kritz, et al., Comput. Phys. Commun. 164 (2004) 108; http://w3.pppl.gov/NTCC. Supported by DOE DE-FG02-92-ER-54141.

Numerical studies of the reversed-field pinch at high aspect ratio

NASA Astrophysics Data System (ADS)

Sätherblom, H.-E.; Drake, J. R.

1998-10-01

The reversed field pinch (RFP) configuration at an aspect ratio of 8.8 is studied numerically by means of the three-dimensional magnetohydrodynamic code DEBS [D. D. Schnack et al., J. Comput. Phys. 70, 330 (1987)]. This aspect ratio is equal to that of the Extrap T1 experiment [S. Mazur et al., Nucl. Fusion 34, 427 (1994)]. A numerical study of a RFP with this level of aspect ratio requires extensive computer achievements and has hitherto not been performed. The results are compared with previous studies [Y. L. Ho et al., Phys. Plasmas 2, 3407 (1995)] of lower aspect ratio RFP configurations. In particular, an evaluation of the extrapolation to the aspect ratio of 8.8 made in this previous study shows that the extrapolation of the spectral spread, as well as most of the other findings, are confirmed. An important exception, however, is the magnetic diffusion coefficient, which is found to decrease with aspect ratio. Furthermore, an aspect ratio dependence of the magnetic energy and of the helicity of the RFP is found.

Orbital-Optimized MP3 and MP2.5 with Density-Fitting and Cholesky Decomposition Approximations.

PubMed

Bozkaya, Uğur

2016-03-08

Efficient implementations of the orbital-optimized MP3 and MP2.5 methods with the density-fitting (DF-OMP3 and DF-OMP2.5) and Cholesky decomposition (CD-OMP3 and CD-OMP2.5) approaches are presented. The DF/CD-OMP3 and DF/CD-OMP2.5 methods are applied to a set of alkanes to compare the computational cost with the conventional orbital-optimized MP3 (OMP3) [Bozkaya J. Chem. Phys. 2011, 135, 224103] and the orbital-optimized MP2.5 (OMP2.5) [Bozkaya and Sherrill J. Chem. Phys. 2014, 141, 204105]. Our results demonstrate that the DF-OMP3 and DF-OMP2.5 methods provide considerably lower computational costs than OMP3 and OMP2.5. Further application results show that the orbital-optimized methods are very helpful for the study of open-shell noncovalent interactions, aromatic bond dissociation energies, and hydrogen transfer reactions. We conclude that the DF-OMP3 and DF-OMP2.5 methods are very promising for molecular systems with challenging electronic structures.

Realistic inversion of diffraction data for an amorphous solid: The case of amorphous silicon

NASA Astrophysics Data System (ADS)

Pandey, Anup; Biswas, Parthapratim; Bhattarai, Bishal; Drabold, D. A.

2016-12-01

We apply a method called "force-enhanced atomic refinement" (FEAR) to create a computer model of amorphous silicon (a -Si) based upon the highly precise x-ray diffraction experiments of Laaziri et al. [Phys. Rev. Lett. 82, 3460 (1999), 10.1103/PhysRevLett.82.3460]. The logic underlying our calculation is to estimate the structure of a real sample a -Si using experimental data and chemical information included in a nonbiased way, starting from random coordinates. The model is in close agreement with experiment and also sits at a suitable energy minimum according to density-functional calculations. In agreement with experiments, we find a small concentration of coordination defects that we discuss, including their electronic consequences. The gap states in the FEAR model are delocalized compared to a continuous random network model. The method is more efficient and accurate, in the sense of fitting the diffraction data, than conventional melt-quench methods. We compute the vibrational density of states and the specific heat, and we find that both compare favorably to experiments.

Efficient implementation of one- and two-component analytical energy gradients in exact two-component theory

NASA Astrophysics Data System (ADS)

Franzke, Yannick J.; Middendorf, Nils; Weigend, Florian

2018-03-01

We present an efficient algorithm for one- and two-component analytical energy gradients with respect to nuclear displacements in the exact two-component decoupling approach to the one-electron Dirac equation (X2C). Our approach is a generalization of the spin-free ansatz by Cheng and Gauss [J. Chem. Phys. 135, 084114 (2011)], where the perturbed one-electron Hamiltonian is calculated by solving a first-order response equation. Computational costs are drastically reduced by applying the diagonal local approximation to the unitary decoupling transformation (DLU) [D. Peng and M. Reiher, J. Chem. Phys. 136, 244108 (2012)] to the X2C Hamiltonian. The introduced error is found to be almost negligible as the mean absolute error of the optimized structures amounts to only 0.01 pm. Our implementation in TURBOMOLE is also available within the finite nucleus model based on a Gaussian charge distribution. For a X2C/DLU gradient calculation, computational effort scales cubically with the molecular size, while storage increases quadratically. The efficiency is demonstrated in calculations of large silver clusters and organometallic iridium complexes.

The photon identification loophole in EPRB experiments: computer models with single-wing selection

NASA Astrophysics Data System (ADS)

De Raedt, Hans; Michielsen, Kristel; Hess, Karl

2017-11-01

Recent Einstein-Podolsky-Rosen-Bohm experiments [M. Giustina et al. Phys. Rev. Lett. 115, 250401 (2015); L. K. Shalm et al. Phys. Rev. Lett. 115, 250402 (2015)] that claim to be loophole free are scrutinized. The combination of a digital computer and discrete-event simulation is used to construct a minimal but faithful model of the most perfected realization of these laboratory experiments. In contrast to prior simulations, all photon selections are strictly made, as they are in the actual experiments, at the local station and no other "post-selection" is involved. The simulation results demonstrate that a manifestly non-quantum model that identifies photons in the same local manner as in these experiments can produce correlations that are in excellent agreement with those of the quantum theoretical description of the corresponding thought experiment, in conflict with Bell's theorem which states that this is impossible. The failure of Bell's theorem is possible because of our recognition of the photon identification loophole. Such identification measurement-procedures are necessarily included in all actual experiments but are not included in the theory of Bell and his followers.

Improved non-local electron thermal transport model for two-dimensional radiation hydrodynamics simulations

NASA Astrophysics Data System (ADS)

Cao, Duc; Moses, Gregory; Delettrez, Jacques

2015-08-01

An implicit, non-local thermal conduction algorithm based on the algorithm developed by Schurtz, Nicolai, and Busquet (SNB) [Schurtz et al., Phys. Plasmas 7, 4238 (2000)] for non-local electron transport is presented and has been implemented in the radiation-hydrodynamics code DRACO. To study the model's effect on DRACO's predictive capability, simulations of shot 60 303 from OMEGA are completed using the iSNB model, and the computed shock speed vs. time is compared to experiment. Temperature outputs from the iSNB model are compared with the non-local transport model of Goncharov et al. [Phys. Plasmas 13, 012702 (2006)]. Effects on adiabat are also examined in a polar drive surrogate simulation. Results show that the iSNB model is not only capable of flux-limitation but also preheat prediction while remaining numerically robust and sacrificing little computational speed. Additionally, the results provide strong incentive to further modify key parameters within the SNB theory, namely, the newly introduced non-local mean free path. This research was supported by the Laboratory for Laser Energetics of the University of Rochester.

Hybrid-exchange density-functional theory study of the electronic structure of MnV2O4 : Exotic orbital ordering in the cubic structure

NASA Astrophysics Data System (ADS)

Wu, Wei

2015-05-01

The electronic structures of cubic and tetragonal MnV2O4 have been studied using hybrid-exchange density-functional theory. The computed electronic structure of the tetragonal phase shows an antiferro-orbital ordering on V sites and a ferrimagnetic ground state (the spins on V and Mn are antialigned). These results are in good agreement with the previous theoretical result obtained from the local-density approximation + U methods [S. Sarkar et al., Phys. Rev. Lett. 102, 216405 (2009), 10.1103/PhysRevLett.102.216405]. Moreover, the electronic structure, especially the projected density of states of the cubic phase, has been predicted with good agreement with the recent soft x-ray spectroscopy experiment. Similar to the tetragonal phase, the spins on V and Mn in the cubic structure favor a ferrimagnetic configuration. Most interesting is that the computed charge densities of the spin-carrying orbitals on V in the cubic phase show an exotic orbital ordering, i.e., a ferro-orbital ordering along [110] but an antiferro-orbital ordering along [1 ¯10 ] .

TSARINA: A Computer Model for Assessing Conventional and Chemical Attacks on Airbases

DTIC Science & Technology

1990-09-01

IV, and has been updated to FORTRAN 77; it has been adapted to various computer systems, as was the widely used AIDA model and the previous versions of...conventional and chemical attacks on sortie generation. In the first version of TSARINA [1 2], several key additions were made to the AIDA model so that (1...various on-base resources, in addition to the estimates of hits and facility damage that are generated by the original AIDA model . The second version

Optics Program Modified for Multithreaded Parallel Computing

NASA Technical Reports Server (NTRS)

Lou, John; Bedding, Dave; Basinger, Scott

2006-01-01

A powerful high-performance computer program for simulating and analyzing adaptive and controlled optical systems has been developed by modifying the serial version of the Modeling and Analysis for Controlled Optical Systems (MACOS) program to impart capabilities for multithreaded parallel processing on computing systems ranging from supercomputers down to Symmetric Multiprocessing (SMP) personal computers. The modifications included the incorporation of OpenMP, a portable and widely supported application interface software, that can be used to explicitly add multithreaded parallelism to an application program under a shared-memory programming model. OpenMP was applied to parallelize ray-tracing calculations, one of the major computing components in MACOS. Multithreading is also used in the diffraction propagation of light in MACOS based on pthreads [POSIX Thread, (where "POSIX" signifies a portable operating system for UNIX)]. In tests of the parallelized version of MACOS, the speedup in ray-tracing calculations was found to be linear, or proportional to the number of processors, while the speedup in diffraction calculations ranged from 50 to 60 percent, depending on the type and number of processors. The parallelized version of MACOS is portable, and, to the user, its interface is basically the same as that of the original serial version of MACOS.

PyPele Rewritten To Use MPI

NASA Technical Reports Server (NTRS)

Hockney, George; Lee, Seungwon

2008-01-01

A computer program known as PyPele, originally written as a Pythonlanguage extension module of a C++ language program, has been rewritten in pure Python language. The original version of PyPele dispatches and coordinates parallel-processing tasks on cluster computers and provides a conceptual framework for spacecraft-mission- design and -analysis software tools to run in an embarrassingly parallel mode. The original version of PyPele uses SSH (Secure Shell a set of standards and an associated network protocol for establishing a secure channel between a local and a remote computer) to coordinate parallel processing. Instead of SSH, the present Python version of PyPele uses Message Passing Interface (MPI) [an unofficial de-facto standard language-independent application programming interface for message- passing on a parallel computer] while keeping the same user interface. The use of MPI instead of SSH and the preservation of the original PyPele user interface make it possible for parallel application programs written previously for the original version of PyPele to run on MPI-based cluster computers. As a result, engineers using the previously written application programs can take advantage of embarrassing parallelism without need to rewrite those programs.

Quantum adiabatic computation and adiabatic conditions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wei Zhaohui; Ying Mingsheng

2007-08-15

Recently, quantum adiabatic computation has attracted more and more attention in the literature. It is a novel quantum computation model based on adiabatic approximation, and the analysis of a quantum adiabatic algorithm depends highly on the adiabatic conditions. However, it has been pointed out that the traditional adiabatic conditions are problematic. Thus, results obtained previously should be checked and sufficient adiabatic conditions applicable to adiabatic computation should be proposed. Based on a result of Tong et al. [Phys. Rev. Lett. 98, 150402 (2007)], we propose a modified adiabatic criterion which is more applicable to the analysis of adiabatic algorithms. Asmore » an example, we prove the validity of the local adiabatic search algorithm by employing our criterion.« less

Computing energy levels of CH4, CHD3, CH3D, and CH3F with a direct product basis and coordinates based on the methyl subsystem.

PubMed

Zhao, Zhiqiang; Chen, Jun; Zhang, Zhaojun; Zhang, Dong H; Wang, Xiao-Gang; Carrington, Tucker; Gatti, Fabien

2018-02-21

Quantum mechanical calculations of ro-vibrational energies of CH 4 , CHD 3 , CH 3 D, and CH 3 F were made with two different numerical approaches. Both use polyspherical coordinates. The computed energy levels agree, confirming the accuracy of the methods. In the first approach, for all the molecules, the coordinates are defined using three Radau vectors for the CH 3 subsystem and a Jacobi vector between the remaining atom and the centre of mass of CH 3 . Euler angles specifying the orientation of a frame attached to CH 3 with respect to a frame attached to the Jacobi vector are used as vibrational coordinates. A direct product potential-optimized discrete variable vibrational basis is used to build a Hamiltonian matrix. Ro-vibrational energies are computed using a re-started Arnoldi eigensolver. In the second approach, the coordinates are the spherical coordinates associated with four Radau vectors or three Radau vectors and a Jacobi vector, and the frame is an Eckart frame. Vibrational basis functions are products of contracted stretch and bend functions, and eigenvalues are computed with the Lanczos algorithm. For CH 4 , CHD 3 , and CH 3 D, we report the first J > 0 energy levels computed on the Wang-Carrington potential energy surface [X.-G. Wang and T. Carrington, J. Chem. Phys. 141(15), 154106 (2014)]. For CH 3 F, the potential energy surface of Zhao et al. [J. Chem. Phys. 144, 204302 (2016)] was used. All the results are in good agreement with experimental data.

Computing energy levels of CH4, CHD3, CH3D, and CH3F with a direct product basis and coordinates based on the methyl subsystem

NASA Astrophysics Data System (ADS)

Zhao, Zhiqiang; Chen, Jun; Zhang, Zhaojun; Zhang, Dong H.; Wang, Xiao-Gang; Carrington, Tucker; Gatti, Fabien

2018-02-01

Quantum mechanical calculations of ro-vibrational energies of CH4, CHD3, CH3D, and CH3F were made with two different numerical approaches. Both use polyspherical coordinates. The computed energy levels agree, confirming the accuracy of the methods. In the first approach, for all the molecules, the coordinates are defined using three Radau vectors for the CH3 subsystem and a Jacobi vector between the remaining atom and the centre of mass of CH3. Euler angles specifying the orientation of a frame attached to CH3 with respect to a frame attached to the Jacobi vector are used as vibrational coordinates. A direct product potential-optimized discrete variable vibrational basis is used to build a Hamiltonian matrix. Ro-vibrational energies are computed using a re-started Arnoldi eigensolver. In the second approach, the coordinates are the spherical coordinates associated with four Radau vectors or three Radau vectors and a Jacobi vector, and the frame is an Eckart frame. Vibrational basis functions are products of contracted stretch and bend functions, and eigenvalues are computed with the Lanczos algorithm. For CH4, CHD3, and CH3D, we report the first J > 0 energy levels computed on the Wang-Carrington potential energy surface [X.-G. Wang and T. Carrington, J. Chem. Phys. 141(15), 154106 (2014)]. For CH3F, the potential energy surface of Zhao et al. [J. Chem. Phys. 144, 204302 (2016)] was used. All the results are in good agreement with experimental data.

Modelling magnetic reconnection events relevant for solar physics with the new Energy Conserving Moment Implicit Method

NASA Astrophysics Data System (ADS)

Boella, Elisabetta; Herrero-Gonzalez, Diego; Innocenti, Maria Elena; Bemporad, Alessandro; Lapenta, Giovanni

2017-04-01

Fully kinetic simulations of magnetic reconnection events in the solar environment are especially challenging due to the extreme range of spatial and temporal scales that characterises them. As one moves from the photosphere to the chromosphere and the corona, the temperature increases from sub eV to 10-100 eV, while the mass density decreases from 10-4 to 10-12 kg/m3 and further. The intrinsic scales of kinetic reconnection (inertial length and gyroradius) are tremendously smaller than the maximum resolution available in observations. Furthermore, no direct information is available on the size of reconnection regions, plasmoids and reconnection fronts, while observations suggest that the process can cascade down to very small scale te{Bemporad}. Resolving the electron and ion scales while simulating a sufficiently large domain is a great challenge facing solar modelling. An especially challenging aspect is the need to consider the Debye length. The very low temperature of the electrons and the large spatial and temporal scales make these simulations hard to implement within existing Particle in Cell (PIC) methods. The limit is the ratio of the grid spacing to the Debye length. PIC methods show good stability and energy conservation when the grid does not exceed the Debye length too much. Semi-implicit methods te{Brackbill, Langdon} improve on this point. Only the recently developed fully energy conserving implicit methods have solved the problem te{Markidis, Chen}, but at a high computational cost. Very recently, we have developed an efficient new semi-implicit algorithm, which has been proven to conserve energy exactly to machine precision te{Lapenta}. In this work, we illustrate the main steps that enabled this great breakthrough and report the implementation on a new massively parallel three dimensional PIC code, called ECsim te{Lapenta2}. The new approach is applied to the problem of reconnection in the solar environment. We compare results of a simple 2D configuration similar to the so-called GEM challenge for different ranges of electron temperature, density and magnetic field, relative to different distances from the photosphere, demonstrating the capability of the new code. Finally, we report on the first results (to the authors' knowledge) of realistic magnetic 3D reconnection simulations in the solar environment, considering a large domain sufficient to describe the interaction of large scale dynamics with the reconnection process. A. Bemporad, ApJ 689, 572 (2008). J.U. Brackbill and D.W. Forslund, J. Comput. Phys. 46, 271 (1982). A. Langdon et al., J. Comput. Phys. 51, 107 (1983). S. Markidis and G. Lapenta, J. Comput. Phys. 230, 7037 (2011). G. Chen et al., J. Comput. Phys. 230, 7018 (2011). G. Lapenta, arXiv preprint arXiv:1602.06326 (2016). G. Lapenta et al., arXiv preprint arXiv:1612.08289 (2016).

Computationally efficient methods for modelling laser wakefield acceleration in the blowout regime

NASA Astrophysics Data System (ADS)

Cowan, B. M.; Kalmykov, S. Y.; Beck, A.; Davoine, X.; Bunkers, K.; Lifschitz, A. F.; Lefebvre, E.; Bruhwiler, D. L.; Shadwick, B. A.; Umstadter, D. P.; Umstadter

2012-08-01

Electron self-injection and acceleration until dephasing in the blowout regime is studied for a set of initial conditions typical of recent experiments with 100-terawatt-class lasers. Two different approaches to computationally efficient, fully explicit, 3D particle-in-cell modelling are examined. First, the Cartesian code vorpal (Nieter, C. and Cary, J. R. 2004 VORPAL: a versatile plasma simulation code. J. Comput. Phys. 196, 538) using a perfect-dispersion electromagnetic solver precisely describes the laser pulse and bubble dynamics, taking advantage of coarser resolution in the propagation direction, with a proportionally larger time step. Using third-order splines for macroparticles helps suppress the sampling noise while keeping the usage of computational resources modest. The second way to reduce the simulation load is using reduced-geometry codes. In our case, the quasi-cylindrical code calder-circ (Lifschitz, A. F. et al. 2009 Particle-in-cell modelling of laser-plasma interaction using Fourier decomposition. J. Comput. Phys. 228(5), 1803-1814) uses decomposition of fields and currents into a set of poloidal modes, while the macroparticles move in the Cartesian 3D space. Cylindrical symmetry of the interaction allows using just two modes, reducing the computational load to roughly that of a planar Cartesian simulation while preserving the 3D nature of the interaction. This significant economy of resources allows using fine resolution in the direction of propagation and a small time step, making numerical dispersion vanishingly small, together with a large number of particles per cell, enabling good particle statistics. Quantitative agreement of two simulations indicates that these are free of numerical artefacts. Both approaches thus retrieve the physically correct evolution of the plasma bubble, recovering the intrinsic connection of electron self-injection to the nonlinear optical evolution of the driver.

Gaussian basis functions for highly oscillatory scattering wavefunctions

NASA Astrophysics Data System (ADS)

Mant, B. P.; Law, M. M.

2018-04-01

We have applied a basis set of distributed Gaussian functions within the S-matrix version of the Kohn variational method to scattering problems involving deep potential energy wells. The Gaussian positions and widths are tailored to the potential using the procedure of Bačić and Light (1986 J. Chem. Phys. 85 4594) which has previously been applied to bound-state problems. The placement procedure is shown to be very efficient and gives scattering wavefunctions and observables in agreement with direct numerical solutions. We demonstrate the basis function placement method with applications to hydrogen atom–hydrogen atom scattering and antihydrogen atom–hydrogen atom scattering.

Fermionic ground state at unitarity and Haldane exclusion statistics

NASA Astrophysics Data System (ADS)

Bhaduri, R. K.; Murthy, M. V. N.; Brack, M.

2008-06-01

We consider a few-particle system of trapped neutral fermionic atoms at ultra-low temperatures, with the attractive interaction tuned to Feshbach resonance. We calculate the energies and the spatial densities of the few-body systems using a generalization of the extended Thomas-Fermi (ETF) method, and assuming the particles obey the Haldane-Wu fractional exclusion statistics (FES) at unitarity. This method is different from the scaled ETF version given by Chang and Bertsch (2007 Phys. Rev. A 76 021603). Our semiclassical FES results are consistent with the Monte Carlo calculations of the above authors, but can hardly be distinguished from their overall scaling of the ETF result at unitarity.

Numerical shockwave anomalies in presence of hydraulic jumps in the SWE with variable bed elevation.

NASA Astrophysics Data System (ADS)

Navas-Montilla, Adrian; Murillo, Javier

2017-04-01

When solving the shallow water equations appropriate numerical solvers must allow energy-dissipative solutions in presence of steady and unsteady hydraulic jumps. Hydraulic jumps are present in surface flows and may produce significant morphological changes. Unfortunately, it has been documented that some numerical anomalies may appear. These anomalies are the incorrect positioning of steady jumps and the presence of a spurious spike of discharge inside the cell containing the jump produced by a non-linearity of the Hugoniot locus connecting the states at both sides of the jump. Therefore, this problem remains unresolved in the context of Godunov's schemes applied to shallow flows. This issue is usually ignored as it does not affect to the solution in steady cases. However, it produces undesirable spurious oscillations in transient cases that can lead to misleading conclusions when moving to realistic scenarios. Using spike-reducing techniques based on the construction of interpolated fluxes, it is possible to define numerical methods including discontinuous topography that reduce the presence of the aforementioned numerical anomalies. References: T. W. Roberts, The behavior of flux difference splitting schemes near slowly moving shock waves, J. Comput. Phys., 90 (1990) 141-160. Y. Stiriba, R. Donat, A numerical study of postshock oscillations in slowly moving shock waves, Comput. Math. with Appl., 46 (2003) 719-739. E. Johnsen, S. K. Lele, Numerical errors generated in simulations of slowly moving shocks, Center for Turbulence Research, Annual Research Briefs, (2008) 1-12. D. W. Zaide, P. L. Roe, Flux functions for reducing numerical shockwave anomalies. ICCFD7, Big Island, Hawaii, (2012) 9-13. D. W. Zaide, Numerical Shockwave Anomalies, PhD thesis, Aerospace Engineering and Scientific Computing, University of Michigan, 2012. A. Navas-Montilla, J. Murillo, Energy balanced numerical schemes with very high order. The Augmented Roe Flux ADER scheme. Application to the shallow water equations, J. Comput. Phys. 290 (2015) 188-218. A. Navas-Montilla, J. Murillo, Asymptotically and exactly energy balanced augmented flux-ADER schemes with application to hyperbolic conservation laws with geometric source terms, J. Comput. Phys. 317 (2016) 108-147. J. Murillo and A. Navas-Montilla, A comprehensive explanation and exercise of the source terms in hyperbolic systems using Roe type solutions. Application to the 1D-2D shallow water equations, Advances in Water Resources {98} (2016) 70-96.

SITE CHARACTERIZATION LIBRARY VERSION 3.0

EPA Science Inventory

The Site Characterization Library is a CD that provides a centralized, field-portable source for site characterization information. Version 3 of the Site Characterization Library contains additional (from earlier versions) electronic documents and computer programs related to th...

Report of improved performance in Talbot–Lau phase-contrast computed tomography

DOE Office of Scientific and Technical Information (OSTI.GOV)

Weber, Thomas, E-mail: thomas.weber@fau.de; Pelzer, Georg; Rieger, Jens

Purpose: Many expectations have been raised since the use of conventional x-ray tubes on grating-based x-ray phase-contrast imaging. Despite a reported increase in contrast-to-noise ratio (CNR) in many publications, there is doubt on whether phase-contrast computed tomography (CT) is advantageous in clinical CT scanners in vivo. The aim of this paper is to contribute to this discussion by analyzing the performance of a phase-contrast CT laboratory setup. Methods: A phase-contrast CT performance analysis was done. Projection images of a phantom were recorded, and image slices were reconstructed using standard filtered back projection methods. The resulting image slices were analyzed bymore » determining the CNRs in the attenuation and phase image. These results were compared to analytically calculated expectations according to the already published phase-contrast CT performance analysis by Raupach and Flohr [Med. Phys. 39, 4761–4774 (2012)]. There, a severe mistake was found leading to wrong predictions of the performance of phase-contrast CT. The error was corrected and with the new formulae, the experimentally obtained results matched the analytical calculations. Results: The squared ratios of the phase-contrast CNR and the attenuation CNR obtained in the authors’ experiment are five- to ten-fold higher than predicted by Raupach and Flohr [Med. Phys. 39, 4761–4774 (2012)]. The effective lateral spatial coherence length deduced outnumbers the already optimistic assumption of Raupach and Flohr [Med. Phys. 39, 4761–4774 (2012)] by a factor of 3. Conclusions: The authors’ results indicate that the assumptions made in former performance analyses are pessimistic. The break-even point, when phase-contrast CT outperforms attenuation CT, is within reach even with realistic, nonperfect gratings. Further improvements to state-of-the-art clinical CT scanners, like increasing the spatial resolution, could change the balance in favor of phase-contrast computed tomography even more. This could be done by, e.g., quantum-counting pixel detectors with four-fold smaller pixel pitches.« less

Choice of boundary condition for lattice-Boltzmann simulation of moderate-Reynolds-number flow in complex domains.

PubMed

Nash, Rupert W; Carver, Hywel B; Bernabeu, Miguel O; Hetherington, James; Groen, Derek; Krüger, Timm; Coveney, Peter V

2014-02-01

Modeling blood flow in larger vessels using lattice-Boltzmann methods comes with a challenging set of constraints: a complex geometry with walls and inlets and outlets at arbitrary orientations with respect to the lattice, intermediate Reynolds (Re) number, and unsteady flow. Simple bounce-back is one of the most commonly used, simplest, and most computationally efficient boundary conditions, but many others have been proposed. We implement three other methods applicable to complex geometries [Guo, Zheng, and Shi, Phys. Fluids 14, 2007 (2002); Bouzidi, Firdaouss, and Lallemand, Phys. Fluids 13, 3452 (2001); Junk and Yang, Phys. Rev. E 72, 066701 (2005)] in our open-source application hemelb. We use these to simulate Poiseuille and Womersley flows in a cylindrical pipe with an arbitrary orientation at physiologically relevant Re number (1-300) and Womersley (4-12) numbers and steady flow in a curved pipe at relevant Dean number (100-200) and compare the accuracy to analytical solutions. We find that both the Bouzidi-Firdaouss-Lallemand (BFL) and Guo-Zheng-Shi (GZS) methods give second-order convergence in space while simple bounce-back degrades to first order. The BFL method appears to perform better than GZS in unsteady flows and is significantly less computationally expensive. The Junk-Yang method shows poor stability at larger Re number and so cannot be recommended here. The choice of collision operator (lattice Bhatnagar-Gross-Krook vs multiple relaxation time) and velocity set (D3Q15 vs D3Q19 vs D3Q27) does not significantly affect the accuracy in the problems studied.

Nonequilibrium dynamical mean-field theory

NASA Astrophysics Data System (ADS)

Freericks, James

2007-03-01

Dynamical mean-field theory (DMFT) is establishing itself as one of the most powerful approaches to the quantum many-body problem in strongly correlated electron materials. Recently, the formalism has been generalized to study nonequilibrium problems [1,2], such as the evolution of Bloch oscillations in a material that changes from a diffusive metal to a Mott insulator [2,3]. Using a real-time formalism on the Kadanoff-Baym-Keldysh contour, the DMFT algorithm can be generalized to the case of systems that are not time-translation invariant. The computational algorithm has a parallel implementation with essentially a linear scale up when running on thousands of processors. Results on the decay of Bloch oscillations, their change of character within the Mott insulator, and movies on how electrons redistribute themselves due to their response to an external electrical field will be presented. In addition to solid-state applications, this work also applies to the behavior of mixtures of light and heavy cold atoms in optical lattices. [1] V. M. Turkowski and J. K. Freericks, Spectral moment sum rules for strongly correlated electrons in time-dependent electric fields, Phys. Rev. B 075108 (2006); Erratum, Phys. Rev. B 73, 209902(E) (2006). [2] J. K. Freericks, V. M. Turkowski , and V. Zlati'c, Nonlinear response of strongly correlated materials to large electric fields, in Proceedings of the HPCMP Users Group Conference 2006, Denver, CO, June 26--29, 2006 edited by D. E. Post (IEEE Computer Society, Los Alamitos, CA, 2006), to appear. [3] J. K. Freericks, V. M. Turkowski, and V. Zlati'c, Nonequilibrium dynamical mean-field theory, submitted to Phys. Rev. Lett. cond-mat//0607053.

DEC/SOL: solution of dense systems of linear algebraic equations. [In Fortran IV and compass for CDC 7600; DECST and SOLST for CDC STAR

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hindmarsh, A.C.; Sloan, L.J.; Dubois, P.F.

1978-12-01

This report supersedes the original version, dated June 1976. It describes four versions of a pair of subroutines for solving N x N systems of linear algebraic equations. In each case, the first routine, DEC, performs an LU decomposition of the matrix with partial pivoting, and the second, SOL, computes the solution vector by back-substitution. The first version is in Fortran IV, and is derived from routines DECOMP and SOLVE written by C.B. Moler. The second is a version for the CDC 7600 computer using STACKLIB. The third is a hand-coded (Compass) version for the 7600. The fourth is amore » vectorized version for the CDC STAR, renamed DECST and SOLST. Comparative tests on these routines are also described. The Compass version is faster than the others on the 7600 by factors of up to 5. The major revisions to the original report, and to the subroutines described, are an updated description of the availability of each version of DEC/SOL; correction of some errors in the Compass version, as altered so as to be compatible with FTN; and a new STAR version, which runs much faster than the earlier one. The standard Fortran version, the Fortran/STACKLIB version, and the object code generated from the Compass version and available in STACKLIB have not been changed.« less

Simulation of inverse Compton scattering and its implications on the scattered linewidth

NASA Astrophysics Data System (ADS)

Ranjan, N.; Terzić, B.; Krafft, G. A.; Petrillo, V.; Drebot, I.; Serafini, L.

2018-03-01

Rising interest in inverse Compton sources has increased the need for efficient models that properly quantify the behavior of scattered radiation given a set of interaction parameters. The current state-of-the-art simulations rely on Monte Carlo-based methods, which, while properly expressing scattering behavior in high-probability regions of the produced spectra, may not correctly simulate such behavior in low-probability regions (e.g. tails of spectra). Moreover, sampling may take an inordinate amount of time for the desired accuracy to be achieved. In this paper, we present an analytic derivation of the expression describing the scattered radiation linewidth and propose a model to describe the effects of horizontal and vertical emittance on the properties of the scattered radiation. We also present an improved version of the code initially reported in Krafft et al. [Phys. Rev. Accel. Beams 19, 121302 (2016), 10.1103/PhysRevAccelBeams.19.121302], that can perform the same simulations as those present in cain and give accurate results in low-probability regions by integrating over the emissions of the electrons. Finally, we use these codes to carry out simulations that closely verify the behavior predicted by the analytically derived scaling law.

Security of two-state and four-state practical quantum bit-commitment protocols

NASA Astrophysics Data System (ADS)

Loura, Ricardo; Arsenović, Dušan; Paunković, Nikola; Popović, Duška B.; Prvanović, Slobodan

2016-12-01

We study cheating strategies against a practical four-state quantum bit-commitment protocol [A. Danan and L. Vaidman, Quant. Info. Proc. 11, 769 (2012)], 10.1007/s11128-011-0284-4 and its two-state variant [R. Loura et al., Phys. Rev. A 89, 052336 (2014)], 10.1103/PhysRevA.89.052336 when the underlying quantum channels are noisy and the cheating party is constrained to using single-qubit measurements only. We show that simply inferring the transmitted photons' states by using the Breidbart basis, optimal for ambiguous (minimum-error) state discrimination, does not directly produce an optimal cheating strategy for this bit-commitment protocol. We introduce a strategy, based on certain postmeasurement processes and show it to have better chances at cheating than the direct approach. We also study to what extent sending forged geographical coordinates helps a dishonest party in breaking the binding security requirement. Finally, we investigate the impact of imperfect single-photon sources in the protocols. Our study shows that, in terms of the resources used, the four-state protocol is advantageous over the two-state version. The analysis performed can be straightforwardly generalized to any finite-qubit measurement, with the same qualitative results.

Viscous Impact

NASA Astrophysics Data System (ADS)

Driscoll, Michelle; Stevens, Cacey; Nagel, Sidney

2008-11-01

The splashing of both inviscid and viscous drops on smooth, dry surfaces can be completely suppressed by decreasing the pressure of the surrounding gas [1,2,3]. However, at sufficiently high pressure when splashing does occur, the shape and dynamics of the ejected liquid sheets depends strongly on the liquid viscosity. This, as well as the dependence of the threshold pressure on viscosity [2], suggests that the splashing of viscous and inviscid liquids is caused by different mechanisms. When a low-viscosity (˜1 cst) liquid splashes, a corona is ejected immediately upon impact. In more viscous fluids (10 cst silicone oil), our experiments show that a thin sheet, resembling a flattened version of the corona seen in the inviscid case, emerges out of a much thicker spreading film. However, for these viscous fluids, the ejection of the thin sheet does not occur immediately. As the ambient pressure is lowered, the sheet ejection time is delayed longer and longer after impact until no sheet is ejected at all. [1] L. Xu, W.W. Zhang, S.R. Nagel, Phys. Rev. Lett. 94, 184505 (2005). [2] L. Xu, Phys. Rev. E 75, 056316 (2007). [3] C. Stevens et al., FC.00003 DFD 2007

Self-consistent DFT +U method for real-space time-dependent density functional theory calculations

NASA Astrophysics Data System (ADS)

Tancogne-Dejean, Nicolas; Oliveira, Micael J. T.; Rubio, Angel

2017-12-01

We implemented various DFT+U schemes, including the Agapito, Curtarolo, and Buongiorno Nardelli functional (ACBN0) self-consistent density-functional version of the DFT +U method [Phys. Rev. X 5, 011006 (2015), 10.1103/PhysRevX.5.011006] within the massively parallel real-space time-dependent density functional theory (TDDFT) code octopus. We further extended the method to the case of the calculation of response functions with real-time TDDFT+U and to the description of noncollinear spin systems. The implementation is tested by investigating the ground-state and optical properties of various transition-metal oxides, bulk topological insulators, and molecules. Our results are found to be in good agreement with previously published results for both the electronic band structure and structural properties. The self-consistent calculated values of U and J are also in good agreement with the values commonly used in the literature. We found that the time-dependent extension of the self-consistent DFT+U method yields improved optical properties when compared to the empirical TDDFT+U scheme. This work thus opens a different theoretical framework to address the nonequilibrium properties of correlated systems.

Cooling a quantum oscillator: A useful analogy to understand laser cooling as a thermodynamical process

NASA Astrophysics Data System (ADS)

Freitas, Nahuel; Paz, Juan Pablo

2018-03-01

We analyze the lowest achievable temperature for a mechanical oscillator coupled with a quantum refrigerator composed of a parametrically driven system that is in contact with a bosonic reservoir where the energy is dumped. We show that the cooling of the oscillator (achieved by the resonant transport of its phonon excitations into the environment) is always stopped by a fundamental heating process that is dominant at sufficiently low temperatures. This process can be described as the nonresonant production of excitation pairs. This result is in close analogy with the recent study that showed that pair production is responsible for enforcing the validity of the dynamical version of the third law of thermodynamics [Phys. Rev. E 95, 012146 (2017), 10.1103/PhysRevE.95.012146]. Interestingly, we relate our model to the ones used to describe laser cooling of a single trapped ion reobtaining the correct limiting temperatures for the regimes of resolved and nonresolved sidebands. We show that the limiting temperature for laser cooling is achieved when the cooling transitions induced by the resonant transport of excitations from the motion into the electromagnetic environment is compensated by the heating transitions induced by the creation of phonon-photon pairs.

Electron Impact Ionization of Heavier Ions

NASA Astrophysics Data System (ADS)

Saha, B. C.

2006-10-01

The electron impact ionization (EII) is a dominant ion creation process in various kinds of plasmas. Hydrogenic atoms occurs not only in plasmas but may also be formed due to radiation effects in many organic and inorganic materials. Apart from its fundamental importance in collisional physics the knowledge of the EII cross sections finds its wide applications in modeling astrophysical and fusion plasmas. So the demand of the EIICS is enormous. It is hard to fulfill such a demand either by experimental or ab initio calculations. Thus various analytical and semi-classical models are employed to generate accurate EII cross sections. We report here a modified version [1] of the Bell et. al. equations [2] including both the ionic and relativistic corrections (MBELL). We generalize the MBELL parameters for treating the dependency of the orbital quantum numbers nl; evaluating cross sections for various species at different energies tests the accuracy of the procedure. Detail will be presented at the meeting. [1] A. K. F. Haque, M. A. Uddin, A. K. Basak, K. R. Karim and B. C. Saha, Phys. Rev. A73, 052703 (2006). [2] K. L. Bell, H. B. Gilbody, J. G. Hughes, A. E. Kingston, and F. J. Smith, J. Phys. Chem. Ref. Data 12, 891 (1983).

Computer Graphics Research Laboratory Quarterly Progress Report Number 49, July-September 1993

DTIC Science & Technology

1993-11-22

20 Texture Sampling and Strength Guided Motion: Jeffry S. Nimeroff 23 21 Radiosity : Min-Zhi Shao 24 22 Blended Shape Primitives: Douglas DeCarlo 25 23...placement. "* Extensions of radiosity rendering. "* A discussion of blended shape primitives and the applications in computer vision and computer...user. Radiosity : An improved version of the radiosity renderer is included. This version uses a fast over- relaxation progressive refinement algorithm

Norm overlap between many-body states: Uncorrelated overlap between arbitrary Bogoliubov product states

NASA Astrophysics Data System (ADS)

Bally, B.; Duguet, T.

2018-02-01

Background: State-of-the-art multi-reference energy density functional calculations require the computation of norm overlaps between different Bogoliubov quasiparticle many-body states. It is only recently that the efficient and unambiguous calculation of such norm kernels has become available under the form of Pfaffians [L. M. Robledo, Phys. Rev. C 79, 021302 (2009), 10.1103/PhysRevC.79.021302]. Recently developed particle-number-restored Bogoliubov coupled-cluster (PNR-BCC) and particle-number-restored Bogoliubov many-body perturbation (PNR-BMBPT) ab initio theories [T. Duguet and A. Signoracci, J. Phys. G 44, 015103 (2017), 10.1088/0954-3899/44/1/015103] make use of generalized norm kernels incorporating explicit many-body correlations. In PNR-BCC and PNR-BMBPT, the Bogoliubov states involved in the norm kernels differ specifically via a global gauge rotation. Purpose: The goal of this work is threefold. We wish (i) to propose and implement an alternative to the Pfaffian method to compute unambiguously the norm overlap between arbitrary Bogoliubov quasiparticle states, (ii) to extend the first point to explicitly correlated norm kernels, and (iii) to scrutinize the analytical content of the correlated norm kernels employed in PNR-BMBPT. Point (i) constitutes the purpose of the present paper while points (ii) and (iii) are addressed in a forthcoming paper. Methods: We generalize the method used in another work [T. Duguet and A. Signoracci, J. Phys. G 44, 015103 (2017), 10.1088/0954-3899/44/1/015103] in such a way that it is applicable to kernels involving arbitrary pairs of Bogoliubov states. The formalism is presently explicated in detail in the case of the uncorrelated overlap between arbitrary Bogoliubov states. The power of the method is numerically illustrated and benchmarked against known results on the basis of toy models of increasing complexity. Results: The norm overlap between arbitrary Bogoliubov product states is obtained under a closed-form expression allowing its computation without any phase ambiguity. The formula is physically intuitive, accurate, and versatile. It equally applies to norm overlaps between Bogoliubov states of even or odd number parity. Numerical applications illustrate these features and provide a transparent representation of the content of the norm overlaps. Conclusions: The complex norm overlap between arbitrary Bogoliubov states is computed, without any phase ambiguity, via elementary linear algebra operations. The method can be used in any configuration mixing of orthogonal and non-orthogonal product states. Furthermore, the closed-form expression extends naturally to correlated overlaps at play in PNR-BCC and PNR-BMBPT. As such, the straight overlap between Bogoliubov states is the zero-order reduction of more involved norm kernels to be studied in a forthcoming paper.

A computer-based instrumentation system for measurement of breath-by-breath oxygen consumption and carbon dioxide production.

PubMed

Sharma, C; Gallagher, R R

1994-01-01

Improvements are implemented (Version 4) in a Computer-Based Respiratory Measurement System (CBRMS) identified as Version 3. The programming language has been changed from Pascal to C. A Gateway 2000 desktop computer with 486 DX2/50MHz CPU and a plug-in data I/O board (KEITHLEY METRABYTE/ASYST/DAC's DAS-HRES 16-bit Analog and Digital I/O board) replaces an HP 9836 system used in Version 3. The breath-by-breath system consists of a mass spectrometer for measuring fractional concentrations of oxygen and carbon dioxide and the accommodation of a turbine or pneumotachometer for measuring inspiratory and expiratory flows. The temperature of the inspiratory and expiratory gases can be monitored if temperature corrections are necessary for the flow measurement device. These signals are presented to the PC via the data acquisition module. To compare the two Versions, ten significant respiratory parameters were investigated and compared for physiological resting states and steady states obtained during an exercise forcing. Both graphical and statistical (analysis of variance, regression, and correlation) tests were carried out on the data. The results from the two versions compared well for all ten parameters. Also, no evidence of a statistically significant difference was found between the resting and steady-state results of the present CBRMS (Version 4) and the previous CBRMS (Version 3). This evidence suggests that Version 3 (Pascal) has been successfully converted to Version 4 (C). Implementation of the CBRMS in C on a PC has several advantages.(ABSTRACT TRUNCATED AT 250 WORDS)

A variational approach to multi-phase motion of gas, liquid and solid based on the level set method

NASA Astrophysics Data System (ADS)

Yokoi, Kensuke

2009-07-01

We propose a simple and robust numerical algorithm to deal with multi-phase motion of gas, liquid and solid based on the level set method [S. Osher, J.A. Sethian, Front propagating with curvature-dependent speed: Algorithms based on Hamilton-Jacobi formulation, J. Comput. Phys. 79 (1988) 12; M. Sussman, P. Smereka, S. Osher, A level set approach for capturing solution to incompressible two-phase flow, J. Comput. Phys. 114 (1994) 146; J.A. Sethian, Level Set Methods and Fast Marching Methods, Cambridge University Press, 1999; S. Osher, R. Fedkiw, Level Set Methods and Dynamics Implicit Surface, Applied Mathematical Sciences, vol. 153, Springer, 2003]. In Eulerian framework, to simulate interaction between a moving solid object and an interfacial flow, we need to define at least two functions (level set functions) to distinguish three materials. In such simulations, in general two functions overlap and/or disagree due to numerical errors such as numerical diffusion. In this paper, we resolved the problem using the idea of the active contour model [M. Kass, A. Witkin, D. Terzopoulos, Snakes: active contour models, International Journal of Computer Vision 1 (1988) 321; V. Caselles, R. Kimmel, G. Sapiro, Geodesic active contours, International Journal of Computer Vision 22 (1997) 61; G. Sapiro, Geometric Partial Differential Equations and Image Analysis, Cambridge University Press, 2001; R. Kimmel, Numerical Geometry of Images: Theory, Algorithms, and Applications, Springer-Verlag, 2003] introduced in the field of image processing.

REFERENCE MANUAL FOR RASSMIT VERSION 2.1: SUB-SLAB DEPRESSURIZATION SYSTEM DESIGN PERFORMANCE SIMULATION PROGRAM

EPA Science Inventory

The report is a reference manual for RASSMlT Version 2.1, a computer program that was developed to simulate and aid in the design of sub-slab depressurization systems used for indoor radon mitigation. The program was designed to run on DOS-compatible personal computers to ensure ...

USER'S GUIDE TO THE PERSONAL COMPUTER VERSION OF THE BIOGENIC EMISSIONS INVENTORY SYSTEM (PC-BEIS2)

EPA Science Inventory

The document is a user's guide for an updated Personal Computer version of the Biogenic Emissions Inventory System (PC-BEIS2), allowing users to estimate hourly emissions of biogenic volatile organic compounds (BVOCs) and soil nitrogen oxide emissions for any county in the contig...

Computer Simulation Modeling: A Method for Predicting the Utilities of Alternative Computer-Aided Treat Evaluation Algorithms

DTIC Science & Technology

1990-09-01

1988). Current versions of the ADATS have CATE systems insLzlled, but the software is still under development by the radar manufacturer, Contraves ...Italiana, a subcontractor to Martin Marietta (USA). Contraves Italiana will deliver the final version of the software to Martin Marietta in 1991. Until then

A users' guide to the trace contaminant control simulation computer program

NASA Technical Reports Server (NTRS)

Perry, J. L.

1994-01-01

The Trace Contaminant Control Simulation computer program is a tool for assessing the performance of various trace contaminant control technologies for removing trace chemical contamination from a spacecraft cabin atmosphere. The results obtained from the program can be useful in assessing different technology combinations, system sizing, system location with respect to other life support systems, and the overall life cycle economics of a trace contaminant control system. The user's manual is extracted in its entirety from NASA TM-108409 to provide a stand-alone reference for using any version of the program. The first publication of the manual as part of TM-108409 also included a detailed listing of version 8.0 of the program. As changes to the code were necessary, it became apparent that the user's manual should be separate from the computer code documentation and be general enough to provide guidance in using any version of the program. Provided in the guide are tips for input file preparation, general program execution, and output file manipulation. Information concerning source code listings of the latest version of the computer program may be obtained by contacting the author.

User's Guide for TOUGH2-MP - A Massively Parallel Version of the TOUGH2 Code

DOE Office of Scientific and Technical Information (OSTI.GOV)

Earth Sciences Division; Zhang, Keni; Zhang, Keni

TOUGH2-MP is a massively parallel (MP) version of the TOUGH2 code, designed for computationally efficient parallel simulation of isothermal and nonisothermal flows of multicomponent, multiphase fluids in one, two, and three-dimensional porous and fractured media. In recent years, computational requirements have become increasingly intensive in large or highly nonlinear problems for applications in areas such as radioactive waste disposal, CO2 geological sequestration, environmental assessment and remediation, reservoir engineering, and groundwater hydrology. The primary objective of developing the parallel-simulation capability is to significantly improve the computational performance of the TOUGH2 family of codes. The particular goal for the parallel simulator ismore » to achieve orders-of-magnitude improvement in computational time for models with ever-increasing complexity. TOUGH2-MP is designed to perform parallel simulation on multi-CPU computational platforms. An earlier version of TOUGH2-MP (V1.0) was based on the TOUGH2 Version 1.4 with EOS3, EOS9, and T2R3D modules, a software previously qualified for applications in the Yucca Mountain project, and was designed for execution on CRAY T3E and IBM SP supercomputers. The current version of TOUGH2-MP (V2.0) includes all fluid property modules of the standard version TOUGH2 V2.0. It provides computationally efficient capabilities using supercomputers, Linux clusters, or multi-core PCs, and also offers many user-friendly features. The parallel simulator inherits all process capabilities from V2.0 together with additional capabilities for handling fractured media from V1.4. This report provides a quick starting guide on how to set up and run the TOUGH2-MP program for users with a basic knowledge of running the (standard) version TOUGH2 code, The report also gives a brief technical description of the code, including a discussion of parallel methodology, code structure, as well as mathematical and numerical methods used. To familiarize users with the parallel code, illustrative sample problems are presented.« less

Theoretical study of electron impact triple differential cross sections of N2O by a multicenter distorted-wave method

NASA Astrophysics Data System (ADS)

Gong, Maomao; Li, Xingyu; Zhang, Song Bin; Chen, Xiangjun

2018-05-01

A coplanar asymmetric (e, 2e) measurement on N2O has been reported in 1999 by Cavanagh and Lohmann (1999 J. Phys. B: At. Mol. Opt. Phys. 32 L261), however, the relevant ab initio theoretical study is not available even up to now. In this work, we report theoretical studies of (e, 2e) triple differential cross sections of N2O at the same kinematics using a multicenter distorted-wave method. The influence of the multicenter nature of N2O molecule on the continuum wave function of the ejected electron has been largely considered. The computed results show good agreement with the experimental data for both outer valence 2π and inner valence 4σ orbitals.

An analytic model for limiting high density LH transition by the onset of the tertiary instability

DOE Office of Scientific and Technical Information (OSTI.GOV)

Singh, Raghvendra, E-mail: rsingh129@gmail.com; Jhang, Hogun; Kaang, Helen H.

2016-07-15

We perform an analytic study of the tertiary instability driven by a strong excitation of zonal flows during high density low to high (LH) mode transition. The drift resistive ballooning mode is assumed to be a dominant edge turbulence driver. The analysis reproduces main qualitative features of early computational results [Rogers and Drake, Phys. Rev. Lett. 81, 4396 (1998); Guzdar et al., Phys. Plasmas 14, 020701 (2007)], as well as new characteristics of the maximum edge density due to the onset of the tertiary instability. An analytical scaling indicates that the density scaling of LH transition power may be determinedmore » by the onset condition of the tertiary instability when the operating density approaches to the Greenwald density.« less

Lattice Boltzmann method for bosons and fermions and the fourth-order Hermite polynomial expansion.

PubMed

Coelho, Rodrigo C V; Ilha, Anderson; Doria, Mauro M; Pereira, R M; Aibe, Valter Yoshihiko

2014-04-01

The Boltzmann equation with the Bhatnagar-Gross-Krook collision operator is considered for the Bose-Einstein and Fermi-Dirac equilibrium distribution functions. We show that the expansion of the microscopic velocity in terms of Hermite polynomials must be carried to the fourth order to correctly describe the energy equation. The viscosity and thermal coefficients, previously obtained by Yang et al. [Shi and Yang, J. Comput. Phys. 227, 9389 (2008); Yang and Hung, Phys. Rev. E 79, 056708 (2009)] through the Uehling-Uhlenbeck approach, are also derived here. Thus the construction of a lattice Boltzmann method for the quantum fluid is possible provided that the Bose-Einstein and Fermi-Dirac equilibrium distribution functions are expanded to fourth order in the Hermite polynomials.

Charge Transfer in Saturation Doping of Double-Wall Carbon Nanotubes

NASA Astrophysics Data System (ADS)

Tchernatinsky, Alexander; Jayanthi, Chakram; Sumanasekera, Gamini; Wu, Shi-Yu

2004-03-01

Recent experimental evidences suggest that the outer tube of a double-wall carbon nanotube (DWCNT) may serve as a 'Faraday' cage (G. Chen, et al., Phys. Rev. Lett., 90, 257403 (2003)). In this presentation, we report the result of our systematic study of the effect of saturation doping of a (10,10) single-wall carbon nanotube, a (5,5)@(10,10) DWCNT, and a C_60@(10,10) peapod using DFT-based VASP computational package (G. Kresse and J. Hafner, Phys. Rev. B, 47, 558 (1993)). By comparing the resulting charge transfer of the above mentioned cases we shall provide the physics underlying the Faraday cage behavior of DWCNTs. Acknowledgments: This work was supported by the NSF (DMR-0112824) and the U.S.DOE (DE-FG02-00ER45832).

Multiloop functional renormalization group for general models

NASA Astrophysics Data System (ADS)

Kugler, Fabian B.; von Delft, Jan

2018-02-01

We present multiloop flow equations in the functional renormalization group (fRG) framework for the four-point vertex and self-energy, formulated for a general fermionic many-body problem. This generalizes the previously introduced vertex flow [F. B. Kugler and J. von Delft, Phys. Rev. Lett. 120, 057403 (2018), 10.1103/PhysRevLett.120.057403] and provides the necessary corrections to the self-energy flow in order to complete the derivative of all diagrams involved in the truncated fRG flow. Due to its iterative one-loop structure, the multiloop flow is well suited for numerical algorithms, enabling improvement of many fRG computations. We demonstrate its equivalence to a solution of the (first-order) parquet equations in conjunction with the Schwinger-Dyson equation for the self-energy.

Scalar-fluid interacting dark energy: Cosmological dynamics beyond the exponential potential

NASA Astrophysics Data System (ADS)

Dutta, Jibitesh; Khyllep, Wompherdeiki; Tamanini, Nicola

2017-01-01

We extend the dynamical systems analysis of scalar-fluid interacting dark energy models performed in C. G. Boehmer et al., Phys. Rev. D 91, 123002 (2015), 10.1103/PhysRevD.91.123002 by considering scalar field potentials beyond the exponential type. The properties and stability of critical points are examined using a combination of linear analysis, computational methods and advanced mathematical techniques, such as center manifold theory. We show that the interesting results obtained with an exponential potential can generally be recovered also for more complicated scalar field potentials. In particular, employing power law and hyperbolic potentials as examples, we find late time accelerated attractors, transitions from dark matter to dark energy domination with specific distinguishing features, and accelerated scaling solutions capable of solving the cosmic coincidence problem.

Adiabatic invariance with first integrals of motion

NASA Astrophysics Data System (ADS)

Adib, Artur B.

2002-10-01

The construction of a microthermodynamic formalism for isolated systems based on the concept of adiabatic invariance is an old but seldom appreciated effort in the literature, dating back at least to P. Hertz [Ann. Phys. (Leipzig) 33, 225 (1910)]. An apparently independent extension of such formalism for systems bearing additional first integrals of motion was recently proposed by Hans H. Rugh [Phys. Rev. E 64, 055101 (2001)], establishing the concept of adiabatic invariance even in such singular cases. After some remarks in connection with the formalism pioneered by Hertz, it will be suggested that such an extension can incidentally explain the success of a dynamical method for computing the entropy of classical interacting fluids, at least in some potential applications where the presence of additional first integrals cannot be ignored.

Computed 88% TCP dose for SBRT of NSCLC from tumour hypoxia modelling

NASA Astrophysics Data System (ADS)

Ruggieri, Ruggero; Stavreva, Nadejda; Naccarato, Stefania; Stavrev, Pavel

2013-07-01

In small NSCLC, 88% local control at three years from SBRT was reported both for schedule (20-22 Gy ×3) (Fakiris et al 2009 Int. J. Radiat. Oncol. Biol. Phys. 75 677-82), actually close to (18-20 Gy ×3) if density correction is properly applied, and for schedules (18 Gy ×3) and (11 Gy ×5) (Palma et al 2012 Int. J. Radiat. Oncol. Biol. Phys. 82 1149-56). Here, we compare our computed iso-TCP = 88% dose per fraction (d88) for three and five fractions (n) with such clinically adopted ones. Our TCP model accounts for tumour repopulation, at rate λ (d-1), reoxygenation of chronic hypoxia (ch-), at rate a (d-1) and fluctuating oxygenation of acute hypoxia (ah-), with hypoxic fraction (C) of the acutely hypoxic fractional volume (AHF). Out of the eight free parameters whose values we had fitted to in vivo animal data (Ruggieri et al 2012 Int. J. Radiat. Oncol. Biol. Phys. 83 1603-8), we here maintained (a(d-1), C, OERch, OERah/OERch, AHF, CHF) = (0.026, 0.17, 1.9, 2.2, 0.033, 0.145) while rescaling the initial total number of clonogens (No) according to the ratio of NSCLC on animal median tumour volumes. From the clinical literature, the usually assumed (αo/βo(Gy), λ(d-1)) = (10, 0.217) for the well-oxygenated (o-)cells were taken. By normal (lognormal) random sampling of all parameter values over their 95% C.I., the uncertainty on present d88(n) computations was estimated. Finally, SBRT intra-tumour dose heterogeneity was simulated by a 1.3 dose boost ratio on 50% of tumour volume. Computed d88(±1σ) were 19.0 (16.3; 21.7) Gy, for n = 3; 10.4 (8.7; 12.1) Gy, for n = 5; 5.8 (5.2; 6.4) Gy, for n = 8; 4.0 (3.6; 4.3) Gy, for n = 12. Furthermore, the iso-TCP = 88% total dose, D88(n) = d88(n)*n, exhibited a relative minimum around n = 8. Computed d88(n = 3, 5) are strictly consistent with the clinically adopted ones, which confirms the validity of LQ-model-based TCP predictions at the doses used in SBRT if a highly radioresistant cell subpopulation is properly modelled. The computed minimum D88(n) around n = 8 suggests the adoption of 6 ≤ n ≤ 10 instead of n = 3 in SBRT of small NSCLC tumours.

Super Cooled Large Droplet Analysis of Several Geometries Using LEWICE3D Version 3

NASA Technical Reports Server (NTRS)

Bidwell, Colin S.

2011-01-01

Super Cooled Large Droplet (SLD) collection efficiency calculations were performed for several geometries using the LEWICE3D Version 3 software. The computations were performed using the NASA Glenn Research Center SLD splashing model which has been incorporated into the LEWICE3D Version 3 software. Comparisons to experiment were made where available. The geometries included two straight wings, a swept 64A008 wing tip, two high lift geometries, and the generic commercial transport DLR-F4 wing body configuration. In general the LEWICE3D Version 3 computations compared well with the 2D LEWICE 3.2.2 results and with experimental data where available.

FOREWORD: Computational methodologies for designing materials Computational methodologies for designing materials

NASA Astrophysics Data System (ADS)

Rahman, Talat S.

2009-02-01

It would be fair to say that in the past few decades, theory and computer modeling have played a major role in elucidating the microscopic factors that dictate the properties of functional novel materials. Together with advances in experimental techniques, theoretical methods are becoming increasingly capable of predicting properties of materials at different length scales, thereby bringing in sight the long-sought goal of designing material properties according to need. Advances in computer technology and their availability at a reasonable cost around the world have made tit all the more urgent to disseminate what is now known about these modern computational techniques. In this special issue on computational methodologies for materials by design we have tried to solicit articles from authors whose works collectively represent the microcosm of developments in the area. This turned out to be a difficult task for a variety of reasons, not the least of which is space limitation in this special issue. Nevertheless, we gathered twenty articles that represent some of the important directions in which theory and modeling are proceeding in the general effort to capture the ability to produce materials by design. The majority of papers presented here focus on technique developments that are expected to uncover further the fundamental processes responsible for material properties, and for their growth modes and morphological evolutions. As for material properties, some of the articles here address the challenges that continue to emerge from attempts at accurate descriptions of magnetic properties, of electronically excited states, and of sparse matter, all of which demand new looks at density functional theory (DFT). I should hasten to add that much of the success in accurate computational modeling of materials emanates from the remarkable predictive power of DFT, without which we would not be able to place the subject on firm theoretical grounds. As we know and will also see from the collection of works here, DFT also provides a platform for testing, improving, and evaluating the feasibility of more approximate methods whose need has become even more urgent. This is understandable since functional materials, given their limited translational symmetry, necessitate the usage of unit cells with a large number of atoms (sometimes in hundreds). Even if DFT codes were efficient enough to handle several hundred atoms in the calculational super-cell, the extraction of equilibrium geometry for such systems requires injection of more efficient methodology, as geometry is the input and not the output of a DFT calculation. Equally important is the need to calculate the temperature dependencies of material properties and for simulations to be carried out at length scales suitable for incorporating kinetic effects from competing processes and cooperative effects from constituting entities. It is true that codes based on DFT are becoming increasingly efficient and that methods such as ab initio molecular dynamics simulations are available for simulations of systems at temperatures above 0 K. However, such approaches still have a way to go before they can be readily applied to materials with complex geometries and composition, and for time and length scales that are relevant to realistic environments in the laboratory. Several articles here represent some of the recent advances towards 'multi-scale' modeling of materials. Among the articles that focus exclusively on DFT, the contribution by Weinert et al [1] summarizes some of the advances made to better describe magnetic properties and entropic effects. The article by Kyrychenko and Ullrich [2] discusses recent developments in time dependent DFT to describe transport properties and absorption spectra of solids. Their model allows for a comprehensive treatment of electron--electron interaction, screening and correlation effects which are necessary for proper description of properties of the excited state. The contribution by Langreth and co-workers [3] summarizes their recent efforts at incorporating non-local van der Waals forces into DFT so as to make it suitable for accurate description of the physical and chemical properties of the ground state of sparse/soft matter. Their applications to molecules, layered systems, and hybrid structures are promising and mark the beginning of work in another important set of materials for which insights could be obtained from DFT. The paper here by Tang et al [4] focuses on the usage of grid-based methods for calculations of local charge densities. The virtue of the method is that charge densities are not confined to a lattice. Finally, as applications of DFT, the article by Groß [5] is representative of the usage of DFT in tailoring the electronic structures of surface alloys and other nanostructures, while the contribution by Bohnen et al [6] is a further example of the applicability of density functional perturbation theory in accurate descriptions of the lattice dynamics of functional nanomaterials such as carbon nanotubes. For the modeling of amorphous materials, Biswas and co-workers [7] present a review of methods such as the reverse Monte Carlo (RMC) and 'experimentally constrained molecular relaxation' models which impose constraints to ensure that the final model meets a priori requirements on structure, topology, chemical ordering, etc. In a similar vein, the papers by Rossi and Ferrando [8] and Rogan et al [9] , summarize advances in the determination of the equilibrium structure of nanoparticles and nanoalloys through global optimization strategies such as genetic and Basin-hopping approaches, diversity-driven unbiased searches and the conformational space annealing method. Structure determination itself relies on the knowledge of the system energy landscape, the saddle points and the transition states. In this issue the work of Pedersen et al [10] is an example of how a saddle point search method can be used to study dislocation mobility in a covalent material, which can be a very challenging task for a complex material. Trushin et al [11] present a related procedure for understanding atomistic mechanisms and energetics of strain relaxation in heteroepitaxial systems and transitions from the coherent epitaxial (defect free) state to the state containing an isolated defect (localized or extended). To facilitate the simulation of rare events, Fichthorn et al [12] elaborate on the adoption of the bond-boost method for accelerated molecular dynamics (MD) simulation and its application to kinetic phenomena relevant to thin-film growth. They also present the state-bridging bond-boost method to address the dynamics of systems residing in a group of states connected by small energy barriers and separated from the rest of phase space by large barriers. In the genre of accelerated schemes which also seek to address the issue of completeness in the determination of reaction rates we include here the 'off-lattice' self-learning kinetic Monto Carlo method presented by Kara and co-workers [13] and its application to atomic cluster diffusion on fcc(111) surfaces. Further ramifications of the self-learning kinetic Monte Carlo method are presented in the paper by Nandipati et al [14] , who apply the recently developed optimistic synchronous relaxation (OSR) algorithm as well as the semi-rigorous synchronous sublattice (SL) algorithm for parallel computation of the coarsening of islands on fcc(111) surfaces. The above and related methods also lend themselves to the examination of morphological evolution of functional materials. The contribution by Hamouda et al [15] summarizes the effect of impurities on epitaxial growth and on shape evolution of systems. Similarly, using an atomistic lattice-gas model Li et al [16] describes the key features of the complex mounded morphologies which develop during deposition of Ag films on Ag(111) surfaces. Also, using a combination of a Monte Carlo method and continuum elasticity theory, Uhlík et al [17] present an efficient computational method for finding the equilibrium concentration profiles which minimize the free energy of intermixed heteroepitaxial islands of assigned shape and composition. The contribution by Leuenberger and Sham [18] establishes how the process of Umklapp-assisted recombination can be used to optically detect the spin state of the nucleus of a phosphorus donor. They present two methods to improve the optical detection of the spin state of a single nucleus in Si:P. The work of Ni et al [19] is an example of the application of the molecular dynamics technique to determine the thermal conductances across covalently bonded interfaces between oriented single crystal diamond and completely aligned polyethylene chains. Finally, the paper by Yildirim et al [20] illustrates the application of standard lattice dynamics and molecular statics methods to identify the novel characteristics of nanoalloys, as a function of composition and geometry. References [1] Weinert M, Schneider G, Podloucky R and Redinger J 2009 FLAPW: applications and implementations J. Phys.: Condens. Matter 21 084201 [2] Kyrychenko F V and Ullrich C A 2009 Transport and optical conductivity in dilute magnetic semiconductors J. Phys.: Condens. Matter 21 084202 [3] Langreth D C, Lundqvist B I, Chakarova-Käck S, Cooper V R, Dion M, Hyldgaard P, Kelkkanen A, Kleis J, Kong L, Li S, Moses P G, Murray E, Puzder A, Rydberg H, Schröder E and Thonhauser T 2009 A density functional for sparse matter J. Phys.: Condens. Matter 21 084203 [4] Tang W, Sanville E and Henkelman G 2009 A grid-based Bader analysis algorithm without lattice bias J. Phys.: Condens. Matter 21 084204 [5] Groß A 2009 Tailoring the reactivity of bimetallic overlayer and surface alloy systems J. Phys.: Condens. Matter 21 084205 [6] Bohnen K-P, Heid R and Chan C T 2009 Lattice instability and superconductivity in electron doped (3, 3) carbon nanotubes J. Phys.: Condens. Matter 21 084206 [7] Biswas P, Tafen D N, Inam F, Cai B and Drabold D A 2009 Materials modeling by design: applications to amorphous solids J. Phys.: Condens. Matter 21 084207 [8] Rossi G and Ferrando R 2009 Searching for low-energy structures of nanoparticles: a comparison of different methods and algorithms J. Phys.: Condens. Matter 21 084208 [9] Rogan J, Ramírez M, Muñoz V, Alejandro Valdivia J, García G, Ramírez R and Kiwi M 2009 Diversity driven unbiased search of minimum energy cluster configurations J. Phys.: Condens. Matter 21 084209 [10] Pedersen A, Pizzagalli L and Jónsson H 2009 Finding mechanism of transitions in complex systems: formation and migration of dislocation kinks in a silicon crystal J. Phys.: Condens. Matter 21 084210 [11] Trushin O, Jalkanen J, Granato E, Ying S C and Ala-Nissila T 2009 Atomistic studies of strain relaxation in heteroepitaxial systems J. Phys.: Condens. Matter 21 084211 [12] Fichthorn K A, Miron R A, Wang Y and Tiwary Y 2009 Accelerated molecular dynamics of thin-film growth with the bond-boost method J. Phys.: Condens. Matter 21 084212 [13] Kara A, Trushin O, Yildirim H and Rahman T S 2009 Off-lattice self-learning kinetic Monte Carlo: application to 2D cluster diffusion on the fcc(111) surface J. Phys.: Condens. Matter 21 084213 [14] Nandipati G, Shim Y, Amar J G, Karim A, Kara A, Rahman T S and Trushin O 2009 Parallel kinetic Monte Carlo simulations of Ag(111) island coarsening using a large database J. Phys.: Condens. Matter 21 084214 [15] Hamouda A, Stasevich T J, Pimpinelli A and Einstein T L 2009 Effects of impurities on surface morphology: some examples J. Phys.: Condens. Matter 21 084215 [16] Li M, Han Y, Thiel P A and Evans J W 2009 Formation of complex wedding-cake morphologies during homoepitaxial film growth of Ag on Ag(111): atomistic, step-dynamics, and continuum modeling J. Phys.: Condens. Matter 21 084216 [17] Uhlík F, Gatti R and Montalenti F 2009 A fast computational method for determining equilibrium concentration profiles in intermixed nanoislands J. Phys.: Condens. Matter 21 084217 [18] Leuenberger M and Sham L J 2009 Theory of Umklapp-assisted recombination of bound excitons in Si:P J. Phys.: Condens. Matter 21 084218 [19] Ni B, Watanabe T and Phillpot S P 2009 Thermal transport in polyethylene and at polyethylene-diamond interfaces investigated using molecular dynamics simulation J. Phys.: Condens. Matter 21 084219 [20] Yildirim H, Kara A and Rahman T S 2009 Structural, vibrational and thermodynamic properties of AgnCu34-n nanoparticles J. Phys.: Condens. Matter 21 084220

Erratum: Raman linewidths and rotationally inelastic collision rates in nitrogen [J. Chem. Phys. 98, 257 (1993)

NASA Astrophysics Data System (ADS)

Green, Sheldon

1993-09-01

A computer program error led to erroneous results in the titled paper. Corrected generalized IOS cross sections are significantly changed, especially at lower collision energies. These changes tend to cancel in predicted Raman linewidths; there is a systematic increase of 10-15 %, changing quantitative, but not qualitative, comparisons with experimental data.

Corrigendum to "On the relation between conservation and dual consistency for summation-by-parts schemes" [J. Comput. Phys. 344 (2017) 437-439

NASA Astrophysics Data System (ADS)

Nordström, Jan; Ghasemi, Fatemeh

2018-05-01

A few notational errors were recently discovered in the above publication. The notation used in the note is valid for fluxes of the form fL (u) =AL u ,fR (v) =AR v where AL =AR is m × m constant symmetric matrix.

A multispin algorithm for the Kob-Andersen stochastic dynamics on regular lattices

NASA Astrophysics Data System (ADS)

Boccagna, Roberto

2017-07-01

The aim of the paper is to propose an algorithm based on the Multispin Coding technique for the Kob-Andersen glassy dynamics. We first give motivations to speed up the numerical simulation in the context of spin glass models [M. Mezard, G. Parisi, M. Virasoro, Spin Glass Theory and Beyond (World Scientific, Singapore, 1987)]; after defining the Markovian dynamics as in [W. Kob, H.C. Andersen, Phys. Rev. E 48, 4364 (1993)] as well as the related interesting observables, we extend it to the more general framework of random regular graphs, listing at the same time some known analytical results [C. Toninelli, G. Biroli, D.S. Fisher, J. Stat. Phys. 120, 167 (2005)]. The purpose of this work is a dual one; firstly, we describe how bitwise operators can be used to build up the algorithm by carefully exploiting the way data are stored on a computer. Since it was first introduced [M. Creutz, L. Jacobs, C. Rebbi, Phys. Rev. D 20, 1915 (1979); C. Rebbi, R.H. Swendsen, Phys. Rev. D 21, 4094 (1980)], this technique has been widely used to perform Monte Carlo simulations for Ising and Potts spin systems; however, it can be successfully adapted to more complex systems in which microscopic parameters may assume boolean values. Secondly, we introduce a random graph in which a characteristic parameter allows to tune the possible transition point. A consistent part is devoted to listing the numerical results obtained by running numerical simulations.