Basis convergence of range-separated density-functional theory.

PubMed

Franck, Odile; Mussard, Bastien; Luppi, Eleonora; Toulouse, Julien

2015-02-21

Range-separated density-functional theory (DFT) is an alternative approach to Kohn-Sham density-functional theory. The strategy of range-separated density-functional theory consists in separating the Coulomb electron-electron interaction into long-range and short-range components and treating the long-range part by an explicit many-body wave-function method and the short-range part by a density-functional approximation. Among the advantages of using many-body methods for the long-range part of the electron-electron interaction is that they are much less sensitive to the one-electron atomic basis compared to the case of the standard Coulomb interaction. Here, we provide a detailed study of the basis convergence of range-separated density-functional theory. We study the convergence of the partial-wave expansion of the long-range wave function near the electron-electron coalescence. We show that the rate of convergence is exponential with respect to the maximal angular momentum L for the long-range wave function, whereas it is polynomial for the case of the Coulomb interaction. We also study the convergence of the long-range second-order Møller-Plesset correlation energy of four systems (He, Ne, N2, and H2O) with cardinal number X of the Dunning basis sets cc - p(C)V XZ and find that the error in the correlation energy is best fitted by an exponential in X. This leads us to propose a three-point complete-basis-set extrapolation scheme for range-separated density-functional theory based on an exponential formula.

Operational wave now- and forecast in the German Bight as a basis for the assessment of wave-induced hydrodynamic loads on coastal dikes

NASA Astrophysics Data System (ADS)

Dreier, Norman; Fröhle, Peter

2017-12-01

The knowledge of the wave-induced hydrodynamic loads on coastal dikes including their temporal and spatial resolution on the dike in combination with actual water levels is of crucial importance of any risk-based early warning system. As a basis for the assessment of the wave-induced hydrodynamic loads, an operational wave now- and forecast system is set up that consists of i) available field measurements from the federal and local authorities and ii) data from numerical simulation of waves in the German Bight using the SWAN wave model. In this study, results of the hindcast of deep water wave conditions during the winter storm on 5-6 December, 2013 (German name `Xaver') are shown and compared with available measurements. Moreover field measurements of wave run-up from the local authorities at a sea dike on the German North Sea Island of Pellworm are presented and compared against calculated wave run-up using the EurOtop (2016) approach.

From plane waves to local Gaussians for the simulation of correlated periodic systems

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

Booth, George H., E-mail: george.booth@kcl.ac.uk; Tsatsoulis, Theodoros; Grüneis, Andreas, E-mail: a.grueneis@fkf.mpg.de

2016-08-28

We present a simple, robust, and black-box approach to the implementation and use of local, periodic, atom-centered Gaussian basis functions within a plane wave code, in a computationally efficient manner. The procedure outlined is based on the representation of the Gaussians within a finite bandwidth by their underlying plane wave coefficients. The core region is handled within the projected augment wave framework, by pseudizing the Gaussian functions within a cutoff radius around each nucleus, smoothing the functions so that they are faithfully represented by a plane wave basis with only moderate kinetic energy cutoff. To mitigate the effects of themore » basis set superposition error and incompleteness at the mean-field level introduced by the Gaussian basis, we also propose a hybrid approach, whereby the complete occupied space is first converged within a large plane wave basis, and the Gaussian basis used to construct a complementary virtual space for the application of correlated methods. We demonstrate that these pseudized Gaussians yield compact and systematically improvable spaces with an accuracy comparable to their non-pseudized Gaussian counterparts. A key advantage of the described method is its ability to efficiently capture and describe electronic correlation effects of weakly bound and low-dimensional systems, where plane waves are not sufficiently compact or able to be truncated without unphysical artifacts. We investigate the accuracy of the pseudized Gaussians for the water dimer interaction, neon solid, and water adsorption on a LiH surface, at the level of second-order Møller–Plesset perturbation theory.« less

Quartic scaling MP2 for solids: A highly parallelized algorithm in the plane wave basis

NASA Astrophysics Data System (ADS)

Schäfer, Tobias; Ramberger, Benjamin; Kresse, Georg

2017-03-01

We present a low-complexity algorithm to calculate the correlation energy of periodic systems in second-order Møller-Plesset (MP2) perturbation theory. In contrast to previous approximation-free MP2 codes, our implementation possesses a quartic scaling, O ( N 4 ) , with respect to the system size N and offers an almost ideal parallelization efficiency. The general issue that the correlation energy converges slowly with the number of basis functions is eased by an internal basis set extrapolation. The key concept to reduce the scaling is to eliminate all summations over virtual orbitals which can be elegantly achieved in the Laplace transformed MP2 formulation using plane wave basis sets and fast Fourier transforms. Analogously, this approach could allow us to calculate second order screened exchange as well as particle-hole ladder diagrams with a similar low complexity. Hence, the presented method can be considered as a step towards systematically improved correlation energies.

Basis convergence of range-separated density-functional theory

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

Franck, Odile, E-mail: odile.franck@etu.upmc.fr; Mussard, Bastien, E-mail: bastien.mussard@upmc.fr; CNRS, UMR 7616, Laboratoire de Chimie Théorique, F-75005 Paris

2015-02-21

Range-separated density-functional theory (DFT) is an alternative approach to Kohn-Sham density-functional theory. The strategy of range-separated density-functional theory consists in separating the Coulomb electron-electron interaction into long-range and short-range components and treating the long-range part by an explicit many-body wave-function method and the short-range part by a density-functional approximation. Among the advantages of using many-body methods for the long-range part of the electron-electron interaction is that they are much less sensitive to the one-electron atomic basis compared to the case of the standard Coulomb interaction. Here, we provide a detailed study of the basis convergence of range-separated density-functional theory. Wemore » study the convergence of the partial-wave expansion of the long-range wave function near the electron-electron coalescence. We show that the rate of convergence is exponential with respect to the maximal angular momentum L for the long-range wave function, whereas it is polynomial for the case of the Coulomb interaction. We also study the convergence of the long-range second-order Møller-Plesset correlation energy of four systems (He, Ne, N{sub 2}, and H{sub 2}O) with cardinal number X of the Dunning basis sets cc − p(C)V XZ and find that the error in the correlation energy is best fitted by an exponential in X. This leads us to propose a three-point complete-basis-set extrapolation scheme for range-separated density-functional theory based on an exponential formula.« less

Molecular Properties by Quantum Monte Carlo: An Investigation on the Role of the Wave Function Ansatz and the Basis Set in the Water Molecule

PubMed Central

Zen, Andrea; Luo, Ye; Sorella, Sandro; Guidoni, Leonardo

2014-01-01

Quantum Monte Carlo methods are accurate and promising many body techniques for electronic structure calculations which, in the last years, are encountering a growing interest thanks to their favorable scaling with the system size and their efficient parallelization, particularly suited for the modern high performance computing facilities. The ansatz of the wave function and its variational flexibility are crucial points for both the accurate description of molecular properties and the capabilities of the method to tackle large systems. In this paper, we extensively analyze, using different variational ansatzes, several properties of the water molecule, namely, the total energy, the dipole and quadrupole momenta, the ionization and atomization energies, the equilibrium configuration, and the harmonic and fundamental frequencies of vibration. The investigation mainly focuses on variational Monte Carlo calculations, although several lattice regularized diffusion Monte Carlo calculations are also reported. Through a systematic study, we provide a useful guide to the choice of the wave function, the pseudopotential, and the basis set for QMC calculations. We also introduce a new method for the computation of forces with finite variance on open systems and a new strategy for the definition of the atomic orbitals involved in the Jastrow-Antisymmetrised Geminal power wave function, in order to drastically reduce the number of variational parameters. This scheme significantly improves the efficiency of QMC energy minimization in case of large basis sets. PMID:24526929

A combined representation method for use in band structure calculations. 1: Method

NASA Technical Reports Server (NTRS)

Friedli, C.; Ashcroft, N. W.

1975-01-01

A representation was described whose basis levels combine the important physical aspects of a finite set of plane waves with those of a set of Bloch tight-binding levels. The chosen combination has a particularly simple dependence on the wave vector within the Brillouin Zone, and its use in reducing the standard one-electron band structure problem to the usual secular equation has the advantage that the lattice sums involved in the calculation of the matrix elements are actually independent of the wave vector. For systems with complicated crystal structures, for which the Korringa-Kohn-Rostoker (KKR), Augmented-Plane Wave (APW) and Orthogonalized-Plane Wave (OPW) methods are difficult to apply, the present method leads to results with satisfactory accuracy and convergence.

Evaluation of Density Functionals and Basis Sets for Carbohydrates

USDA-ARS?s Scientific Manuscript database

Correlated ab initio wave function calculations using MP2/aug-cc-pVTZ model chemistry have been performed for three test sets of gas phase saccharide conformations to provide reference values for their relative energies. The test sets consist of 15 conformers of alpha and beta-D-allopyranose, 15 of ...

High-temperature electronic structure with the Korringa-Kohn-Rostoker Green's function method

NASA Astrophysics Data System (ADS)

Starrett, C. E.

2018-05-01

Modeling high-temperature (tens or hundreds of eV), dense plasmas is challenging due to the multitude of non-negligible physical effects including significant partial ionization and multisite effects. These effects cause the breakdown or intractability of common methods and approximations used at low temperatures, such as pseudopotentials or plane-wave basis sets. Here we explore the Korringa-Kohn-Rostoker Green's function method at these high-temperature conditions. The method is all electron, does not rely on pseudopotentials, and uses a spherical harmonic basis set, and so avoids the aforementioned limitations. It is found to be accurate for solid density aluminum and iron plasmas when compared to a plane-wave method at low temperature, while being able to access high temperatures.

Projected Hybrid Orbitals: A General QM/MM Method

PubMed Central

2015-01-01

A projected hybrid orbital (PHO) method was described to model the covalent boundary in a hybrid quantum mechanical and molecular mechanical (QM/MM) system. The PHO approach can be used in ab initio wave function theory and in density functional theory with any basis set without introducing system-dependent parameters. In this method, a secondary basis set on the boundary atom is introduced to formulate a set of hybrid atomic orbtials. The primary basis set on the boundary atom used for the QM subsystem is projected onto the secondary basis to yield a representation that provides a good approximation to the electron-withdrawing power of the primary basis set to balance electronic interactions between QM and MM subsystems. The PHO method has been tested on a range of molecules and properties. Comparison with results obtained from QM calculations on the entire system shows that the present PHO method is a robust and balanced QM/MM scheme that preserves the structural and electronic properties of the QM region. PMID:25317748

A new basis set for molecular bending degrees of freedom.

PubMed

Jutier, Laurent

2010-07-21

We present a new basis set as an alternative to Legendre polynomials for the variational treatment of bending vibrational degrees of freedom in order to highly reduce the number of basis functions. This basis set is inspired from the harmonic oscillator eigenfunctions but is defined for a bending angle in the range theta in [0:pi]. The aim is to bring the basis functions closer to the final (ro)vibronic wave functions nature. Our methodology is extended to complicated potential energy surfaces, such as quasilinearity or multiequilibrium geometries, by using several free parameters in the basis functions. These parameters allow several density maxima, linear or not, around which the basis functions will be mainly located. Divergences at linearity in integral computations are resolved as generalized Legendre polynomials. All integral computations required for the evaluation of molecular Hamiltonian matrix elements are given for both discrete variable representation and finite basis representation. Convergence tests for the low energy vibronic states of HCCH(++), HCCH(+), and HCCS are presented.

Asymptotic behavior and interpretation of virtual states: The effects of confinement and of basis sets

NASA Astrophysics Data System (ADS)

Boffi, Nicholas M.; Jain, Manish; Natan, Amir

2016-02-01

A real-space high order finite difference method is used to analyze the effect of spherical domain size on the Hartree-Fock (and density functional theory) virtual eigenstates. We show the domain size dependence of both positive and negative virtual eigenvalues of the Hartree-Fock equations for small molecules. We demonstrate that positive states behave like a particle in spherical well and show how they approach zero. For the negative eigenstates, we show that large domains are needed to get the correct eigenvalues. We compare our results to those of Gaussian basis sets and draw some conclusions for real-space, basis-sets, and plane-waves calculations.

Green's function multiple-scattering theory with a truncated basis set: An augmented-KKR formalism

NASA Astrophysics Data System (ADS)

Alam, Aftab; Khan, Suffian N.; Smirnov, A. V.; Nicholson, D. M.; Johnson, Duane D.

2014-11-01

The Korringa-Kohn-Rostoker (KKR) Green's function, multiple-scattering theory is an efficient site-centered, electronic-structure technique for addressing an assembly of N scatterers. Wave functions are expanded in a spherical-wave basis on each scattering center and indexed up to a maximum orbital and azimuthal number Lmax=(l,mmax), while scattering matrices, which determine spectral properties, are truncated at Lt r=(l,mt r) where phase shifts δl >ltr are negligible. Historically, Lmax is set equal to Lt r, which is correct for large enough Lmax but not computationally expedient; a better procedure retains higher-order (free-electron and single-site) contributions for Lmax>Lt r with δl >ltr set to zero [X.-G. Zhang and W. H. Butler, Phys. Rev. B 46, 7433 (1992), 10.1103/PhysRevB.46.7433]. We present a numerically efficient and accurate augmented-KKR Green's function formalism that solves the KKR equations by exact matrix inversion [R3 process with rank N (ltr+1 ) 2 ] and includes higher-L contributions via linear algebra [R2 process with rank N (lmax+1) 2 ]. The augmented-KKR approach yields properly normalized wave functions, numerically cheaper basis-set convergence, and a total charge density and electron count that agrees with Lloyd's formula. We apply our formalism to fcc Cu, bcc Fe, and L 1 0 CoPt and present the numerical results for accuracy and for the convergence of the total energies, Fermi energies, and magnetic moments versus Lmax for a given Lt r.

Green's function multiple-scattering theory with a truncated basis set: An augmented-KKR formalism

DOE PAGES

Alam, Aftab; Khan, Suffian N.; Smirnov, A. V.; ...

2014-11-04

Korringa-Kohn-Rostoker (KKR) Green's function, multiple-scattering theory is an ecient sitecentered, electronic-structure technique for addressing an assembly of N scatterers. Wave-functions are expanded in a spherical-wave basis on each scattering center and indexed up to a maximum orbital and azimuthal number L max = (l,m) max, while scattering matrices, which determine spectral properties, are truncated at L tr = (l,m) tr where phase shifts δl>l tr are negligible. Historically, L max is set equal to L tr, which is correct for large enough L max but not computationally expedient; a better procedure retains higher-order (free-electron and single-site) contributions for L maxmore » > L tr with δl>l tr set to zero [Zhang and Butler, Phys. Rev. B 46, 7433]. We present a numerically ecient and accurate augmented-KKR Green's function formalism that solves the KKR equations by exact matrix inversion [R 3 process with rank N(l tr + 1) 2] and includes higher-L contributions via linear algebra [R 2 process with rank N(l max +1) 2]. Augmented-KKR approach yields properly normalized wave-functions, numerically cheaper basis-set convergence, and a total charge density and electron count that agrees with Lloyd's formula. We apply our formalism to fcc Cu, bcc Fe and L1 0 CoPt, and present the numerical results for accuracy and for the convergence of the total energies, Fermi energies, and magnetic moments versus L max for a given L tr.« less

Self-compression of spatially limited laser pulses in a system of coupled light-guides

NASA Astrophysics Data System (ADS)

Balakin, A. A.; Litvak, A. G.; Mironov, V. A.; Skobelev, S. A.

2018-04-01

The self-action features of wave packets propagating in a 2D system of equidistantly arranged fibers are studied analytically and numerically on the basis of the discrete nonlinear Schrödinger equation. Self-consistent equations for the characteristic scales of a Gaussian wave packet are derived on the basis of the variational approach, which are proved numerically for powers P < 10 P_cr , slightly exceeding the critical one for self-focusing. At higher powers, the wave beams become filamented, and their amplitude is limited due to the nonlinear breaking of the interaction between neighboring light-guides. This makes it impossible to collect a powerful wave beam in a single light-guide. Variational analysis shows the possibility of the adiabatic self-compression of soliton-like laser pulses in the process of 3D self-focusing on the central light-guide. However, further increase of the field amplitude during self-compression leads to the development of longitudinal modulation instability and the formation of a set of light bullets in the central fiber. In the regime of hollow wave beams, filamentation instability becomes predominant. As a result, it becomes possible to form a set of light bullets in optical fibers located on the ring.

Inelastic scattering with Chebyshev polynomials and preconditioned conjugate gradient minimization.

PubMed

Temel, Burcin; Mills, Greg; Metiu, Horia

2008-03-27

We describe and test an implementation, using a basis set of Chebyshev polynomials, of a variational method for solving scattering problems in quantum mechanics. This minimum error method (MEM) determines the wave function Psi by minimizing the least-squares error in the function (H Psi - E Psi), where E is the desired scattering energy. We compare the MEM to an alternative, the Kohn variational principle (KVP), by solving the Secrest-Johnson model of two-dimensional inelastic scattering, which has been studied previously using the KVP and for which other numerical solutions are available. We use a conjugate gradient (CG) method to minimize the error, and by preconditioning the CG search, we are able to greatly reduce the number of iterations necessary; the method is thus faster and more stable than a matrix inversion, as is required in the KVP. Also, we avoid errors due to scattering off of the boundaries, which presents substantial problems for other methods, by matching the wave function in the interaction region to the correct asymptotic states at the specified energy; the use of Chebyshev polynomials allows this boundary condition to be implemented accurately. The use of Chebyshev polynomials allows for a rapid and accurate evaluation of the kinetic energy. This basis set is as efficient as plane waves but does not impose an artificial periodicity on the system. There are problems in surface science and molecular electronics which cannot be solved if periodicity is imposed, and the Chebyshev basis set is a good alternative in such situations.

Imaging of the internal structure of comet 67P/Churyumov-Gerasimenko from radiotomography CONSERT Data (Rosetta Mission) through a full 3D regularized inversion of the Helmholtz equations on functional spaces

NASA Astrophysics Data System (ADS)

Barriot, Jean-Pierre; Serafini, Jonathan; Sichoix, Lydie; Benna, Mehdi; Kofman, Wlodek; Herique, Alain

We investigate the inverse problem of imaging the internal structure of comet 67P/ Churyumov-Gerasimenko from radiotomography CONSERT data by using a coupled regularized inversion of the Helmholtz equations. A first set of Helmholtz equations, written w.r.t a basis of 3D Hankel functions describes the wave propagation outside the comet at large distances, a second set of Helmholtz equations, written w.r.t. a basis of 3D Zernike functions describes the wave propagation throughout the comet with avariable permittivity. Both sets are connected by continuity equations over a sphere that surrounds the comet. This approach, derived from GPS water vapor tomography of the atmosphere,will permit a full 3D inversion of the internal structure of the comet, contrary to traditional approaches that use a discretization of space at a fraction of the radiowave wavelength.

First-principles investigation on Rydberg and resonance excitations: A case study of the firefly luciferin anion

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

Noguchi, Yoshifumi, E-mail: y.noguchi@issp.u-tokyo.ac.jp; Hiyama, Miyabi; Akiyama, Hidefumi

2014-07-28

The optical properties of an isolated firefly luciferin anion are investigated by using first-principles calculations, employing the many-body perturbation theory to take into account the excitonic effect. The calculated photoabsorption spectra are compared with the results obtained using the time-dependent density functional theory (TDDFT) employing the localized atomic orbital (AO) basis sets and a recent experiment in vacuum. The present method well reproduces the line shape at the photon energy corresponding to the Rydberg and resonance excitations but overestimates the peak positions by about 0.5 eV. However, the TDDFT-calculated positions of some peaks are closer to those of the experiment.more » We also investigate the basis set dependency in describing the free electron states above vacuum level and the excitons involving the transitions to the free electron states and conclude that AO-only basis sets are inaccurate for free electron states and the use of a plane wave basis set is required.« less

Simplified method for the calculation of irregular waves in the coastal zone

NASA Astrophysics Data System (ADS)

Leont'ev, I. O.

2011-04-01

A method applicable for the estimation of the wave parameters along a set bottom profile is suggested. It takes into account the principal processes having an influence on the waves in the coastal zone: the transformation, refraction, bottom friction, and breaking. The ability to use a constant mean value of the friction coefficient under conditions of sandy shores is implied. The wave breaking is interpreted from the viewpoint of the concept of the limiting wave height at a given depth. The mean and root-mean-square wave heights are determined by the height distribution function, which transforms under the effect of the breaking. The verification of the method on the basis of the natural data shows that the calculation results reproduce the observed variations of the wave heights in a wide range of conditions, including profiles with underwater bars. The deviations from the calculated values mostly do not exceed 25%, and the mean square error is 11%. The method does not require a preliminary setting and can be implemented in the form of a relatively simple calculator accessible even for an inexperienced user.

Optimization of selected molecular orbitals in group basis sets.

PubMed

Ferenczy, György G; Adams, William H

2009-04-07

We derive a local basis equation which may be used to determine the orbitals of a group of electrons in a system when the orbitals of that group are represented by a group basis set, i.e., not the basis set one would normally use but a subset suited to a specific electronic group. The group orbitals determined by the local basis equation minimize the energy of a system when a group basis set is used and the orbitals of other groups are frozen. In contrast, under the constraint of a group basis set, the group orbitals satisfying the Huzinaga equation do not minimize the energy. In a test of the local basis equation on HCl, the group basis set included only 12 of the 21 functions in a basis set one might ordinarily use, but the calculated active orbital energies were within 0.001 hartree of the values obtained by solving the Hartree-Fock-Roothaan (HFR) equation using all 21 basis functions. The total energy found was just 0.003 hartree higher than the HFR value. The errors with the group basis set approximation to the Huzinaga equation were larger by over two orders of magnitude. Similar results were obtained for PCl(3) with the group basis approximation. Retaining more basis functions allows an even higher accuracy as shown by the perfect reproduction of the HFR energy of HCl with 16 out of 21 basis functions in the valence basis set. When the core basis set was also truncated then no additional error was introduced in the calculations performed for HCl with various basis sets. The same calculations with fixed core orbitals taken from isolated heavy atoms added a small error of about 10(-4) hartree. This offers a practical way to calculate wave functions with predetermined fixed core and reduced base valence orbitals at reduced computational costs. The local basis equation can also be used to combine the above approximations with the assignment of local basis sets to groups of localized valence molecular orbitals and to derive a priori localized orbitals. An appropriately chosen localization and basis set assignment allowed a reproduction of the energy of n-hexane with an error of 10(-5) hartree, while the energy difference between its two conformers was reproduced with a similar accuracy for several combinations of localizations and basis set assignments. These calculations include localized orbitals extending to 4-5 heavy atoms and thus they require to solve reduced dimension secular equations. The dimensions are not expected to increase with increasing system size and thus the local basis equation may find use in linear scaling electronic structure calculations.

Improved techniques for outgoing wave variational principle calculations of converged state-to-state transition probabilities for chemical reactions

NASA Technical Reports Server (NTRS)

Mielke, Steven L.; Truhlar, Donald G.; Schwenke, David W.

1991-01-01

Improved techniques and well-optimized basis sets are presented for application of the outgoing wave variational principle to calculate converged quantum mechanical reaction probabilities. They are illustrated with calculations for the reactions D + H2 yields HD + H with total angular momentum J = 3 and F + H2 yields HF + H with J = 0 and 3. The optimization involves the choice of distortion potential, the grid for calculating half-integrated Green's functions, the placement, width, and number of primitive distributed Gaussians, and the computationally most efficient partition between dynamically adapted and primitive basis functions. Benchmark calculations with 224-1064 channels are presented.

Basis set study of classical rotor lattice dynamics.

PubMed

Witkoskie, James B; Wu, Jianlan; Cao, Jianshu

2004-03-22

The reorientational relaxation of molecular systems is important in many phenomenon and applications. In this paper, we explore the reorientational relaxation of a model Brownian rotor lattice system with short range interactions in both the high and low temperature regimes. In this study, we use a basis set expansion to capture collective motions of the system. The single particle basis set is used in the high temperature regime, while the spin wave basis is used in the low temperature regime. The equations of motion derived in this approach are analogous to the generalized Langevin equation, but the equations render flexibility by allowing nonequilibrium initial conditions. This calculation shows that the choice of projection operators in the generalized Langevin equation (GLE) approach corresponds to defining a specific inner-product space, and this inner-product space should be chosen to reveal the important physics of the problem. The basis set approach corresponds to an inner-product and projection operator that maintain the orthogonality of the spherical harmonics and provide a convenient platform for analyzing GLE expansions. The results compare favorably with numerical simulations, and the formalism is easily extended to more complex systems. (c) 2004 American Institute of Physics

Time Domain Propagation of Quantum and Classical Systems using a Wavelet Basis Set Method

NASA Astrophysics Data System (ADS)

Lombardini, Richard; Nowara, Ewa; Johnson, Bruce

2015-03-01

The use of an orthogonal wavelet basis set (Optimized Maximum-N Generalized Coiflets) to effectively model physical systems in the time domain, in particular the electromagnetic (EM) pulse and quantum mechanical (QM) wavefunction, is examined in this work. Although past research has demonstrated the benefits of wavelet basis sets to handle computationally expensive problems due to their multiresolution properties, the overlapping supports of neighboring wavelet basis functions poses problems when dealing with boundary conditions, especially with material interfaces in the EM case. Specifically, this talk addresses this issue using the idea of derivative matching creating fictitious grid points (T.A. Driscoll and B. Fornberg), but replaces the latter element with fictitious wavelet projections in conjunction with wavelet reconstruction filters. Two-dimensional (2D) systems are analyzed, EM pulse incident on silver cylinders and the QM electron wave packet circling the proton in a hydrogen atom system (reduced to 2D), and the new wavelet method is compared to the popular finite-difference time-domain technique.

Efficient and Flexible Computation of Many-Electron Wave Function Overlaps.

PubMed

Plasser, Felix; Ruckenbauer, Matthias; Mai, Sebastian; Oppel, Markus; Marquetand, Philipp; González, Leticia

2016-03-08

A new algorithm for the computation of the overlap between many-electron wave functions is described. This algorithm allows for the extensive use of recurring intermediates and thus provides high computational efficiency. Because of the general formalism employed, overlaps can be computed for varying wave function types, molecular orbitals, basis sets, and molecular geometries. This paves the way for efficiently computing nonadiabatic interaction terms for dynamics simulations. In addition, other application areas can be envisaged, such as the comparison of wave functions constructed at different levels of theory. Aside from explaining the algorithm and evaluating the performance, a detailed analysis of the numerical stability of wave function overlaps is carried out, and strategies for overcoming potential severe pitfalls due to displaced atoms and truncated wave functions are presented.

Polyatomic molecular Dirac-Hartree-Fock calculations with Gaussian basis sets

NASA Technical Reports Server (NTRS)

Dyall, Kenneth G.; Faegri, Knut, Jr.; Taylor, Peter R.

1990-01-01

Numerical methods have been used successfully in atomic Dirac-Hartree-Fock (DHF) calculations for many years. Some DHF calculations using numerical methods have been done on diatomic molecules, but while these serve a useful purpose for calibration, the computational effort in extending this approach to polyatomic molecules is prohibitive. An alternative more in line with traditional quantum chemistry is to use an analytical basis set expansion of the wave function. This approach fell into disrepute in the early 1980's due to problems with variational collapse and intruder states, but has recently been put on firm theoretical foundations. In particular, the problems of variational collapse are well understood, and prescriptions for avoiding the most serious failures have been developed. Consequently, it is now possible to develop reliable molecular programs using basis set methods. This paper describes such a program and reports results of test calculations to demonstrate the convergence and stability of the method.

Quantum phase space with a basis of Wannier functions

NASA Astrophysics Data System (ADS)

Fang, Yuan; Wu, Fan; Wu, Biao

2018-02-01

A quantum phase space with Wannier basis is constructed: (i) classical phase space is divided into Planck cells; (ii) a complete set of Wannier functions are constructed with the combination of Kohn’s method and Löwdin method such that each Wannier function is localized at a Planck cell. With these Wannier functions one can map a wave function unitarily onto phase space. Various examples are used to illustrate our method and compare it to Wigner function. The advantage of our method is that it can smooth out the oscillations in wave functions without losing any information and is potentially a better tool in studying quantum-classical correspondence. In addition, we point out that our method can be used for time-frequency analysis of signals.

Dispersion corrected hartree-fock and density functional theory for organic crystal structure prediction.

PubMed

Brandenburg, Jan Gerit; Grimme, Stefan

2014-01-01

We present and evaluate dispersion corrected Hartree-Fock (HF) and Density Functional Theory (DFT) based quantum chemical methods for organic crystal structure prediction. The necessity of correcting for missing long-range electron correlation, also known as van der Waals (vdW) interaction, is pointed out and some methodological issues such as inclusion of three-body dispersion terms are discussed. One of the most efficient and widely used methods is the semi-classical dispersion correction D3. Its applicability for the calculation of sublimation energies is investigated for the benchmark set X23 consisting of 23 small organic crystals. For PBE-D3 the mean absolute deviation (MAD) is below the estimated experimental uncertainty of 1.3 kcal/mol. For two larger π-systems, the equilibrium crystal geometry is investigated and very good agreement with experimental data is found. Since these calculations are carried out with huge plane-wave basis sets they are rather time consuming and routinely applicable only to systems with less than about 200 atoms in the unit cell. Aiming at crystal structure prediction, which involves screening of many structures, a pre-sorting with faster methods is mandatory. Small, atom-centered basis sets can speed up the computation significantly but they suffer greatly from basis set errors. We present the recently developed geometrical counterpoise correction gCP. It is a fast semi-empirical method which corrects for most of the inter- and intramolecular basis set superposition error. For HF calculations with nearly minimal basis sets, we additionally correct for short-range basis incompleteness. We combine all three terms in the HF-3c denoted scheme which performs very well for the X23 sublimation energies with an MAD of only 1.5 kcal/mol, which is close to the huge basis set DFT-D3 result.

The dissociation energy of N2

NASA Technical Reports Server (NTRS)

Almloef, Jan; Deleeuw, Bradley J.; Taylor, Peter R.; Bauschlicher, Charles W., Jr.; Siegbahn, Per

1989-01-01

The requirements for very accurate ab initio quantum chemical prediction of dissociation energies are examined using a detailed investigation of the nitrogen molecule. Although agreement with experiment to within 1 kcal/mol is not achieved even with the most elaborate multireference CI (configuration interaction) wave functions and largest basis sets currently feasible, it is possible to obtain agreement to within about 2 kcal/mol, or 1 percent of the dissociation energy. At this level it is necessary to account for core-valence correlation effects and to include up to h-type functions in the basis. The effect of i-type functions, the use of different reference configuration spaces, and basis set superposition error were also investigated. After discussing these results, the remaining sources of error in our best calculations are examined.

Waves in a plane graphene - dielectric waveguide structure

NASA Astrophysics Data System (ADS)

Evseev, Dmitry A.; Eliseeva, Svetlana V.; Sementsov, Dmitry I.

2017-10-01

The features of the guided TE modes propagation have been investigated on the basis of computer simulations in a planar structure consisting of a set of alternating layers of dielectric and graphene. Within the framework of the effective medium approximation, the dispersion relations have been received for symmetric and antisymmetric waveguide modes, determined by the frequency range of their existence. The wave field distribution by structure, frequency dependences of the constants of propagation and transverse components of the wave vectors, as well as group and phase velocities of waveguide modes have been obtained, the effect of the graphene part in a structure on the waveguide mode behavior has been shown.

Regional seismic wavefield computation on a 3-D heterogeneous Earth model by means of coupled traveling wave synthesis

USGS Publications Warehouse

Pollitz, F.F.

2002-01-01

I present a new algorithm for calculating seismic wave propagation through a three-dimensional heterogeneous medium using the framework of mode coupling theory originally developed to perform very low frequency (f < ???0.01-0.05 Hz) seismic wavefield computation. It is a Greens function approach for multiple scattering within a defined volume and employs a truncated traveling wave basis set using the locked mode approximation. Interactions between incident and scattered wavefields are prescribed by mode coupling theory and account for the coupling among surface waves, body waves, and evanescent waves. The described algorithm is, in principle, applicable to global and regional wave propagation problems, but I focus on higher frequency (typically f ??????0.25 Hz) applications at regional and local distances where the locked mode approximation is best utilized and which involve wavefields strongly shaped by propagation through a highly heterogeneous crust. Synthetic examples are shown for P-SV-wave propagation through a semi-ellipsoidal basin and SH-wave propagation through a fault zone.

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

Alam, Aftab; Khan, Suffian N.; Smirnov, A. V.

Korringa-Kohn-Rostoker (KKR) Green's function, multiple-scattering theory is an ecient sitecentered, electronic-structure technique for addressing an assembly of N scatterers. Wave-functions are expanded in a spherical-wave basis on each scattering center and indexed up to a maximum orbital and azimuthal number L max = (l,m) max, while scattering matrices, which determine spectral properties, are truncated at L tr = (l,m) tr where phase shifts δl>l tr are negligible. Historically, L max is set equal to L tr, which is correct for large enough L max but not computationally expedient; a better procedure retains higher-order (free-electron and single-site) contributions for L maxmore » > L tr with δl>l tr set to zero [Zhang and Butler, Phys. Rev. B 46, 7433]. We present a numerically ecient and accurate augmented-KKR Green's function formalism that solves the KKR equations by exact matrix inversion [R 3 process with rank N(l tr + 1) 2] and includes higher-L contributions via linear algebra [R 2 process with rank N(l max +1) 2]. Augmented-KKR approach yields properly normalized wave-functions, numerically cheaper basis-set convergence, and a total charge density and electron count that agrees with Lloyd's formula. We apply our formalism to fcc Cu, bcc Fe and L1 0 CoPt, and present the numerical results for accuracy and for the convergence of the total energies, Fermi energies, and magnetic moments versus L max for a given L tr.« less

Analytical energy gradients for explicitly correlated wave functions. I. Explicitly correlated second-order Møller-Plesset perturbation theory

NASA Astrophysics Data System (ADS)

Győrffy, Werner; Knizia, Gerald; Werner, Hans-Joachim

2017-12-01

We present the theory and algorithms for computing analytical energy gradients for explicitly correlated second-order Møller-Plesset perturbation theory (MP2-F12). The main difficulty in F12 gradient theory arises from the large number of two-electron integrals for which effective two-body density matrices and integral derivatives need to be calculated. For efficiency, the density fitting approximation is used for evaluating all two-electron integrals and their derivatives. The accuracies of various previously proposed MP2-F12 approximations [3C, 3C(HY1), 3*C(HY1), and 3*A] are demonstrated by computing equilibrium geometries for a set of molecules containing first- and second-row elements, using double-ζ to quintuple-ζ basis sets. Generally, the convergence of the bond lengths and angles with respect to the basis set size is strongly improved by the F12 treatment, and augmented triple-ζ basis sets are sufficient to closely approach the basis set limit. The results obtained with the different approximations differ only very slightly. This paper is the first step towards analytical gradients for coupled-cluster singles and doubles with perturbative treatment of triple excitations, which will be presented in the second part of this series.

Seismic modeling with radial basis function-generated finite differences (RBF-FD) – a simplified treatment of interfaces

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

Martin, Bradley, E-mail: brma7253@colorado.edu; Fornberg, Bengt, E-mail: Fornberg@colorado.edu

In a previous study of seismic modeling with radial basis function-generated finite differences (RBF-FD), we outlined a numerical method for solving 2-D wave equations in domains with material interfaces between different regions. The method was applicable on a mesh-free set of data nodes. It included all information about interfaces within the weights of the stencils (allowing the use of traditional time integrators), and was shown to solve problems of the 2-D elastic wave equation to 3rd-order accuracy. In the present paper, we discuss a refinement of that method that makes it simpler to implement. It can also improve accuracy formore » the case of smoothly-variable model parameter values near interfaces. We give several test cases that demonstrate the method solving 2-D elastic wave equation problems to 4th-order accuracy, even in the presence of smoothly-curved interfaces with jump discontinuities in the model parameters.« less

Seismic modeling with radial basis function-generated finite differences (RBF-FD) - a simplified treatment of interfaces

NASA Astrophysics Data System (ADS)

Martin, Bradley; Fornberg, Bengt

2017-04-01

In a previous study of seismic modeling with radial basis function-generated finite differences (RBF-FD), we outlined a numerical method for solving 2-D wave equations in domains with material interfaces between different regions. The method was applicable on a mesh-free set of data nodes. It included all information about interfaces within the weights of the stencils (allowing the use of traditional time integrators), and was shown to solve problems of the 2-D elastic wave equation to 3rd-order accuracy. In the present paper, we discuss a refinement of that method that makes it simpler to implement. It can also improve accuracy for the case of smoothly-variable model parameter values near interfaces. We give several test cases that demonstrate the method solving 2-D elastic wave equation problems to 4th-order accuracy, even in the presence of smoothly-curved interfaces with jump discontinuities in the model parameters.

A Variational Reduction and the Existence of a Fully Localised Solitary Wave for the Three-Dimensional Water-Wave Problem with Weak Surface Tension

NASA Astrophysics Data System (ADS)

Buffoni, Boris; Groves, Mark D.; Wahlén, Erik

2017-12-01

Fully localised solitary waves are travelling-wave solutions of the three- dimensional gravity-capillary water wave problem which decay to zero in every horizontal spatial direction. Their existence has been predicted on the basis of numerical simulations and model equations (in which context they are usually referred to as `lumps'), and a mathematically rigorous existence theory for strong surface tension (Bond number {β} greater than {1/3} ) has recently been given. In this article we present an existence theory for the physically more realistic case {0 < β < 1/3} . A classical variational principle for fully localised solitary waves is reduced to a locally equivalent variational principle featuring a perturbation of the functional associated with the Davey-Stewartson equation. A nontrivial critical point of the reduced functional is found by minimising it over its natural constraint set.

A Variational Reduction and the Existence of a Fully Localised Solitary Wave for the Three-Dimensional Water-Wave Problem with Weak Surface Tension

NASA Astrophysics Data System (ADS)

Buffoni, Boris; Groves, Mark D.; Wahlén, Erik

2018-06-01

Fully localised solitary waves are travelling-wave solutions of the three- dimensional gravity-capillary water wave problem which decay to zero in every horizontal spatial direction. Their existence has been predicted on the basis of numerical simulations and model equations (in which context they are usually referred to as `lumps'), and a mathematically rigorous existence theory for strong surface tension (Bond number {β} greater than {1/3}) has recently been given. In this article we present an existence theory for the physically more realistic case {0 < β < 1/3}. A classical variational principle for fully localised solitary waves is reduced to a locally equivalent variational principle featuring a perturbation of the functional associated with the Davey-Stewartson equation. A nontrivial critical point of the reduced functional is found by minimising it over its natural constraint set.

Improved hybrid algorithm with Gaussian basis sets and plane waves: First-principles calculations of ethylene adsorption on β-SiC(001)-(3×2)

NASA Astrophysics Data System (ADS)

Wieferink, Jürgen; Krüger, Peter; Pollmann, Johannes

2006-11-01

We present an algorithm for DFT calculations employing Gaussian basis sets for the wave function and a Fourier basis for the potential representation. In particular, a numerically very efficient calculation of the local potential matrix elements and the charge density is described. Special emphasis is placed on the consequences of periodicity and explicit k -vector dependence. The algorithm is tested by comparison with more straightforward ones for the case of adsorption of ethylene on the silicon-rich SiC(001)-(3×2) surface clearly revealing its substantial advantages. A complete self-consistency cycle is speeded up by roughly one order of magnitude since the calculation of matrix elements and of the charge density are accelerated by factors of 10 and 80, respectively, as compared to their straightforward calculation. Our results for C2H4:SiC(001)-(3×2) show that ethylene molecules preferentially adsorb in on-top positions above Si dimers on the substrate surface saturating both dimer dangling bonds per unit cell. In addition, a twist of the molecules around a surface-perpendicular axis is slightly favored energetically similar to the case of a complete monolayer of ethylene adsorbed on the Si(001)-(2×1) surface.

The two-electron atomic systems. S-states

NASA Astrophysics Data System (ADS)

Liverts, Evgeny Z.; Barnea, Nir

2010-01-01

A simple Mathematica program for computing the S-state energies and wave functions of two-electron (helium-like) atoms (ions) is presented. The well-known method of projecting the Schrödinger equation onto the finite subspace of basis functions was applied. The basis functions are composed of the exponentials combined with integer powers of the simplest perimetric coordinates. No special subroutines were used, only built-in objects supported by Mathematica. The accuracy of results and computation time depend on the basis size. The precise energy values of 7-8 significant figures along with the corresponding wave functions can be computed on a single processor within a few minutes. The resultant wave functions have a simple analytical form consisting of elementary functions, that enables one to calculate the expectation values of arbitrary physical operators without any difficulties. Program summaryProgram title: TwoElAtom-S Catalogue identifier: AEFK_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEFK_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.: 10 185 No. of bytes in distributed program, including test data, etc.: 495 164 Distribution format: tar.gz Programming language: Mathematica 6.0; 7.0 Computer: Any PC Operating system: Any which supports Mathematica; tested under Microsoft Windows XP and Linux SUSE 11.0 RAM:⩾10 bytes Classification: 2.1, 2.2, 2.7, 2.9 Nature of problem: The Schrödinger equation for atoms (ions) with more than one electron has not been solved analytically. Approximate methods must be applied in order to obtain the wave functions or other physical attributes from quantum mechanical calculations. Solution method: The S-wave function is expanded into a triple basis set in three perimetric coordinates. Method of projecting the two-electron Schrödinger equation (for atoms/ions) onto a subspace of the basis functions enables one to obtain the set of homogeneous linear equations F.C=0 for the coefficients C of the above expansion. The roots of equation det(F)=0 yield the bound energies. Restrictions: First, the too large length of expansion (basis size) takes the too large computation time giving no perceptible improvement in accuracy. Second, the order of polynomial Ω (input parameter) in the wave function expansion enables one to calculate the excited nS-states up to n=Ω+1 inclusive. Additional comments: The CPC Program Library includes "A program to calculate the eigenfunctions of the random phase approximation for two electron systems" (AAJD). It should be emphasized that this fortran code realizes a very rough approximation describing only the averaged electron density of the two electron systems. It does not characterize the properties of the individual electrons and has a number of input parameters including the Roothaan orbitals. Running time: ˜10 minutes (depends on basis size and computer speed)

Periodic boundary conditions for QM/MM calculations: Ewald summation for extended Gaussian basis sets

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

Holden, Zachary C.; Richard, Ryan M.; Herbert, John M., E-mail: herbert@chemistry.ohio-state.edu

2013-12-28

An implementation of Ewald summation for use in mixed quantum mechanics/molecular mechanics (QM/MM) calculations is presented, which builds upon previous work by others that was limited to semi-empirical electronic structure for the QM region. Unlike previous work, our implementation describes the wave function's periodic images using “ChElPG” atomic charges, which are determined by fitting to the QM electrostatic potential evaluated on a real-space grid. This implementation is stable even for large Gaussian basis sets with diffuse exponents, and is thus appropriate when the QM region is described by a correlated wave function. Derivatives of the ChElPG charges with respect tomore » the QM density matrix are a potentially serious bottleneck in this approach, so we introduce a ChElPG algorithm based on atom-centered Lebedev grids. The ChElPG charges thus obtained exhibit good rotational invariance even for sparse grids, enabling significant cost savings. Detailed analysis of the optimal choice of user-selected Ewald parameters, as well as timing breakdowns, is presented.« less

NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations

NASA Astrophysics Data System (ADS)

de Wijs, G. A.; Laskowski, R.; Blaha, P.; Havenith, R. W. A.; Kresse, G.; Marsman, M.

2017-02-01

We present a benchmark of the density functional linear response calculation of NMR shieldings within the gauge-including projector-augmented-wave method against all-electron augmented-plane-wave+local-orbital and uncontracted Gaussian basis set results for NMR shieldings in molecular and solid state systems. In general, excellent agreement between the aforementioned methods is obtained. Scalar relativistic effects are shown to be quite large for nuclei in molecules in the deshielded limit. The small component makes up a substantial part of the relativistic corrections.

NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations.

PubMed

de Wijs, G A; Laskowski, R; Blaha, P; Havenith, R W A; Kresse, G; Marsman, M

2017-02-14

We present a benchmark of the density functional linear response calculation of NMR shieldings within the gauge-including projector-augmented-wave method against all-electron augmented-plane-wave+local-orbital and uncontracted Gaussian basis set results for NMR shieldings in molecular and solid state systems. In general, excellent agreement between the aforementioned methods is obtained. Scalar relativistic effects are shown to be quite large for nuclei in molecules in the deshielded limit. The small component makes up a substantial part of the relativistic corrections.

GAUSSIAN 76: An ab initio Molecular Orbital Program

DOE R&D Accomplishments Database

Binkley, J. S.; Whiteside, R.; Hariharan, P. C.; Seeger, R.; Hehre, W. J.; Lathan, W. A.; Newton, M. D.; Ditchfield, R.; Pople, J. A.

1978-01-01

Gaussian 76 is a general-purpose computer program for ab initio Hartree-Fock molecular orbital calculations. It can handle basis sets involving s, p and d-type Gaussian functions. Certain standard sets (STO-3G, 4-31G, 6-31G*, etc.) are stored internally for easy use. Closed shell (RHF) or unrestricted open shell (UHF) wave functions can be obtained. Facilities are provided for geometry optimization to potential minima and for limited potential surface scans.

Spectral characterization of forest damage occurring on Whiteface Mountain, NY - Studies with the Fluorescence Line Imager (FLI) and ground-based spectrometers

NASA Technical Reports Server (NTRS)

Rock, B. N.; Moss, D. M.; Miller, J. R.; Freemantle, J. R.; Boyer, M. G.

1990-01-01

Ground-based spectral characteristics of fir wave damage and an analysis of calibrated FLI data acquired along the same fir wave utilized for the in situ measurements are presented. Derivative curve data were produced from both in situ and FLI reflectance measurements for the red edge spectral region for birch and for various portions of a fir wave. The results suggested that with proper atmospheric correction of airborne imaging spectrometer data sets, the derivative curve approach will provide an accurate means of assessing red edge parameters, and that such data will permit identification of specific types of forest damage on the basis of spectral fine features.

Gaussian-windowed frame based method of moments formulation of surface-integral-equation for extended apertures

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

Shlivinski, A., E-mail: amirshli@ee.bgu.ac.il; Lomakin, V., E-mail: vlomakin@eng.ucsd.edu

2016-03-01

Scattering or coupling of electromagnetic beam-field at a surface discontinuity separating two homogeneous or inhomogeneous media with different propagation characteristics is formulated using surface integral equation, which are solved by the Method of Moments with the aid of the Gabor-based Gaussian window frame set of basis and testing functions. The application of the Gaussian window frame provides (i) a mathematically exact and robust tool for spatial-spectral phase-space formulation and analysis of the problem; (ii) a system of linear equations in a transmission-line like form relating mode-like wave objects of one medium with mode-like wave objects of the second medium; (iii)more » furthermore, an appropriate setting of the frame parameters yields mode-like wave objects that blend plane wave properties (as if solving in the spectral domain) with Green's function properties (as if solving in the spatial domain); and (iv) a representation of the scattered field with Gaussian-beam propagators that may be used in many large (in terms of wavelengths) systems.« less

Geminal embedding scheme for optimal atomic basis set construction in correlated calculations

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

Sorella, S., E-mail: sorella@sissa.it; Devaux, N.; Dagrada, M., E-mail: mario.dagrada@impmc.upmc.fr

2015-12-28

We introduce an efficient method to construct optimal and system adaptive basis sets for use in electronic structure and quantum Monte Carlo calculations. The method is based on an embedding scheme in which a reference atom is singled out from its environment, while the entire system (atom and environment) is described by a Slater determinant or its antisymmetrized geminal power (AGP) extension. The embedding procedure described here allows for the systematic and consistent contraction of the primitive basis set into geminal embedded orbitals (GEOs), with a dramatic reduction of the number of variational parameters necessary to represent the many-body wavemore » function, for a chosen target accuracy. Within the variational Monte Carlo method, the Slater or AGP part is determined by a variational minimization of the energy of the whole system in presence of a flexible and accurate Jastrow factor, representing most of the dynamical electronic correlation. The resulting GEO basis set opens the way for a fully controlled optimization of many-body wave functions in electronic structure calculation of bulk materials, namely, containing a large number of electrons and atoms. We present applications on the water molecule, the volume collapse transition in cerium, and the high-pressure liquid hydrogen.« less

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

Wang, Weizhou, E-mail: wzw@lynu.edu.cn, E-mail: ybw@gzu.edu.cn; Zhang, Yu; Sun, Tao

High-level coupled cluster singles, doubles, and perturbative triples [CCSD(T)] computations with up to the aug-cc-pVQZ basis set (1924 basis functions) and various extrapolations toward the complete basis set (CBS) limit are presented for the sandwich, T-shaped, and parallel-displaced benzene⋯naphthalene complex. Using the CCSD(T)/CBS interaction energies as a benchmark, the performance of some newly developed wave function and density functional theory methods has been evaluated. The best performing methods were found to be the dispersion-corrected PBE0 functional (PBE0-D3) and spin-component scaled zeroth-order symmetry-adapted perturbation theory (SCS-SAPT0). The success of SCS-SAPT0 is very encouraging because it provides one method for energy componentmore » analysis of π-stacked complexes with 200 atoms or more. Most newly developed methods do, however, overestimate the interaction energies. The results of energy component analysis show that interaction energies are overestimated mainly due to the overestimation of dispersion energy.« less

Matrix basis for plane and modal waves in a Timoshenko beam.

PubMed

Claeyssen, Julio Cesar Ruiz; Tolfo, Daniela de Rosso; Tonetto, Leticia

2016-11-01

Plane waves and modal waves of the Timoshenko beam model are characterized in closed form by introducing robust matrix basis that behave according to the nature of frequency and wave or modal numbers. These new characterizations are given in terms of a finite number of coupling matrices and closed form generating scalar functions. Through Liouville's technique, these latter are well behaved at critical or static situations. Eigenanalysis is formulated for exponential and modal waves. Modal waves are superposition of four plane waves, but there are plane waves that cannot be modal waves. Reflected and transmitted waves at an interface point are formulated in matrix terms, regardless of having a conservative or a dissipative situation. The matrix representation of modal waves is used in a crack problem for determining the reflected and transmitted matrices. Their euclidean norms are seen to be dominated by certain components at low and high frequencies. The matrix basis technique is also used with a non-local Timoshenko model and with the wave interaction with a boundary. The matrix basis allows to characterize reflected and transmitted waves in spectral and non-spectral form.

Application of ab initio many-body perturbation theory with Gaussian basis sets to the singlet and triplet excitations of organic molecules

NASA Astrophysics Data System (ADS)

Hamed, Samia; Rangel, Tonatiuh; Bruneval, Fabien; Neaton, Jeffrey B.

Quantitative understanding of charged and neutral excitations of organic molecules is critical in diverse areas of study that include astrophysics and the development of energy technologies that are clean and efficient. The recent use of local basis sets with ab initio many-body perturbation theory in the GW approximation and the Bethe-Saltpeter equation approach (BSE), methods traditionally applied to periodic condensed phases with a plane-wave basis, has opened the door to detailed study of such excitations for molecules, as well as accurate numerical benchmarks. Here, through a series of systematic benchmarks with a Gaussian basis, we report on the extent to which the predictive power and utility of this approach depend critically on interdependent underlying approximations and choices for molecules, including the mean-field starting point (eg optimally-tuned range separated hybrids, pure DFT functionals, and untuned hybrids), the GW scheme, and the Tamm Dancoff approximation. We demonstrate the effects of these choices in the context of Thiels' set while drawing analogies to linear-response time-dependent DFT and making comparisons to best theoretical estimates from higher-order wavefunction-based theories.

Tables Of Gaussian-Type Orbital Basis Functions

NASA Technical Reports Server (NTRS)

Partridge, Harry

1992-01-01

NASA technical memorandum contains tables of estimated Hartree-Fock wave functions for atoms lithium through neon and potassium through krypton. Sets contain optimized Gaussian-type orbital exponents and coefficients, and near Hartree-Fock quality. Orbital exponents optimized by minimizing restricted Hartree-Fock energy via scaled Newton-Raphson scheme in which Hessian evaluated numerically by use of analytically determined gradients.

Development of New Open-Shell Perturbation and Coupled-Cluster Theories Based on Symmetric Spin Orbitals

NASA Technical Reports Server (NTRS)

Lee, Timothy J.; Arnold, James O. (Technical Monitor)

1994-01-01

A new spin orbital basis is employed in the development of efficient open-shell coupled-cluster and perturbation theories that are based on a restricted Hartree-Fock (RHF) reference function. The spin orbital basis differs from the standard one in the spin functions that are associated with the singly occupied spatial orbital. The occupied orbital (in the spin orbital basis) is assigned the delta(+) = 1/square root of 2(alpha+Beta) spin function while the unoccupied orbital is assigned the delta(-) = 1/square root of 2(alpha-Beta) spin function. The doubly occupied and unoccupied orbitals (in the reference function) are assigned the standard alpha and Beta spin functions. The coupled-cluster and perturbation theory wave functions based on this set of "symmetric spin orbitals" exhibit much more symmetry than those based on the standard spin orbital basis. This, together with interacting space arguments, leads to a dramatic reduction in the computational cost for both coupled-cluster and perturbation theory. Additionally, perturbation theory based on "symmetric spin orbitals" obeys Brillouin's theorem provided that spin and spatial excitations are both considered. Other properties of the coupled-cluster and perturbation theory wave functions and models will be discussed.

Two dimensional J-matrix approach to quantum scattering

NASA Astrophysics Data System (ADS)

Olumegbon, Ismail Adewale

We present an extension of the J-matrix method of scattering to two dimensions in cylindrical coordinates. In the J-matrix approach we select a zeroth order Hamiltonian, H0, which is exactly solvable in the sense that we select a square integrable basis set that enable us to have an infinite tridiagonal representation for H0. Expanding the wavefunction in this basis makes the wave equation equivalent to a three-term recursion relation for the expansion coefficients. Consequently, finding solutions of the recursion relation is equivalent to solving the original H0 problem (i.e., determining the expansion coefficients of the system's wavefunction). The part of the original potential interaction which cannot be brought to an exact tridiagonal form is cut in an NxN basis space and its matrix elements are computed numerically using Gauss quadrature approach. Hence, this approach embodies powerful tools in the analysis of solutions of the wave equation by exploiting the intimate connection and interplay between tridiagonal matrices and the theory of orthogonal polynomials. In such analysis, one is at liberty to employ a wide range of well established methods and numerical techniques associated with these settings such as quadrature approximation and continued fractions. To demonstrate the utility, usefulness, and accuracy of the extended method we use it to obtain the bound states for an illustrative short range potential problem.

Two dimensional J-matrix approach to quantum scattering

NASA Astrophysics Data System (ADS)

Olumegbon, Ismail Adewale

2013-01-01

We present an extension of the J-matrix method of scattering to two dimensions in cylindrical coordinates. In the J-matrix approach we select a zeroth order Hamiltonian, H0, which is exactly solvable in the sense that we select a square integrable basis set that enable us to have an infinite tridiagonal representation for H0. Expanding the wavefunction in this basis makes the wave equation equivalent to a three-term recursion relation for the expansion coefficients. Consequently, finding solutions of the recursion relation is equivalent to solving the original H0 problem (i.e., determining the expansion coefficients of the system's wavefunction). The part of the original potential interaction which cannot be brought to an exact tridiagonal form is cut in an NxN basis space and its matrix elements are computed numerically using Gauss quadrature approach. Hence, this approach embodies powerful tools in the analysis of solutions of the wave equation by exploiting the intimate connection and interplay between tridiagonal matrices and the theory of orthogonal polynomials. In such analysis, one is at liberty to employ a wide range of well established methods and numerical techniques associated with these settings such as quadrature approximation and continued fractions. To demonstrate the utility, usefulness, and accuracy of the extended method we use it to obtain the bound states for an illustrative short range potential problem.

Body-wave traveltime and amplitude shifts from asymptotic travelling wave coupling

USGS Publications Warehouse

Pollitz, F.

2006-01-01

We explore the sensitivity of finite-frequency body-wave traveltimes and amplitudes to perturbations in 3-D seismic velocity structure relative to a spherically symmetric model. Using the approach of coupled travelling wave theory, we consider the effect of a structural perturbation on an isolated portion of the seismogram. By convolving the spectrum of the differential seismogram with the spectrum of a narrow window taper, and using a Taylor's series expansion for wavenumber as a function of frequency on a mode dispersion branch, we derive semi-analytic expressions for the sensitivity kernels. Far-field effects of wave interactions with the free surface or internal discontinuities are implicitly included, as are wave conversions upon scattering. The kernels may be computed rapidly for the purpose of structural inversions. We give examples of traveltime sensitivity kernels for regional wave propagation at 1 Hz. For the direct SV wave in a simple crustal velocity model, they are generally complicated because of interfering waves generated by interactions with the free surface and the Mohorovic??ic?? discontinuity. A large part of the interference effects may be eliminated by restricting the travelling wave basis set to those waves within a certain range of horizontal phase velocity. ?? Journal compilation ?? 2006 RAS.

Convoluted Quasi Sturmian basis for the two-electron continuum

NASA Astrophysics Data System (ADS)

Ancarani, Lorenzo Ugo; Zaytsev, A. S.; Zaytsev, S. A.

2016-09-01

In the construction of solutions for the Coulomb three-body scattering problem one encounters a series of mathematical and numerical difficulties, one of which are the cumbersome boundary conditions the wave function should obey. We propose to describe a Coulomb three-body system continuum with a set of two-particle functions, named Convoluted Quasi Sturmian (CQS) in. They are built using recently introduced Quasi Sturmian (QS) functions which have the merit of possessing a closed form. Unlike a simple product of two one-particle functions, by construction, the CQS functions look asymptotically like a six-dimensional outgoing spherical wave. The proposed CQS basis is tested through the study of the double ionization of helium by high-energy electron impact in the framework of the Temkin-Poet model. An adequate logarithmic-like phase factor is further included in order to take into account the Coulomb interelectronic interaction and formally build the correct asymptotic behavior when all interparticle distances are large. With such a phase-factor (that can be easily extended to take into account higher partial waves) rapid convergence of the expansion can be obtained.

Color constancy: enhancing von Kries adaption via sensor transformations

NASA Astrophysics Data System (ADS)

Finlayson, Graham D.; Drew, Mark S.; Funt, Brian V.

1993-09-01

Von Kries adaptation has long been considered a reasonable vehicle for color constancy. Since the color constancy performance attainable via the von Kries rule strongly depends on the spectral response characteristics of the human cones, we consider the possibility of enhancing von Kries performance by constructing new `sensors' as linear combinations of the fixed cone sensitivity functions. We show that if surface reflectances are well-modeled by 3 basis functions and illuminants by 2 basis functions then there exists a set of new sensors for which von Kries adaptation can yield perfect color constancy. These new sensors can (like the cones) be described as long-, medium-, and short-wave sensitive; however, both the new long- and medium-wave sensors have sharpened sensitivities -- their support is more concentrated. The new short-wave sensor remains relatively unchanged. A similar sharpening of cone sensitivities has previously been observed in test and field spectral sensitivities measured for the human eye. We present simulation results demonstrating improved von Kries performance using the new sensors even when the restrictions on the illumination and reflectance are relaxed.

Geometric Mechanics for Continuous Swimmers on Granular Material

NASA Astrophysics Data System (ADS)

Dai, Jin; Faraji, Hossein; Schiebel, Perrin; Gong, Chaohui; Travers, Matthew; Hatton, Ross; Goldman, Daniel; Choset, Howie; Biorobotics Lab Collaboration; LaboratoryRobotics; Applied Mechanics (LRAM) Collaboration; Complex Rheology; Biomechanics Lab Collaboration

Animal experiments have shown that Chionactis occipitalis(N =10) effectively undulating on granular substrates exhibits a particular set of waveforms which can be approximated by a sinusoidal variation in curvature, i.e., a serpenoid wave. Furthermore, all snakes tested used a narrow subset of all available waveform parameters, measured as the relative curvature equal to 5.0+/-0.3, and number of waves on the body equal to1.8+/-0.1. We hypothesize that the serpenoid wave of a particular choice of parameters offers distinct benefit for locomotion on granular material. To test this hypothesis, we used a physical model (snake robot) to empirically explore the space of serpenoid motions, which is linearly spanned with two independent continuous serpenoid basis functions. The empirically derived height function map, which is a geometric mechanics tool for analyzing movements of cyclic gaits, showed that displacement per gait cycle increases with amplitude at small amplitudes, but reaches a peak value of 0.55 body-lengths at relative curvature equal to 6.0. This work signifies that with shape basis functions, geometric mechanics tools can be extended for continuous swimmers.

An ab initio benchmark study of the H + CO --> HCO reaction

NASA Technical Reports Server (NTRS)

Woon, D. E.

1996-01-01

The H + CO --> HCO reaction has been characterized with correlation consistent basis sets at five levels of theory in order to benchmark the sensitivities of the barrier height and reaction ergicity to the one-electron and n-electron expansions of the electronic wave function. Single and multireference methods are compared and contrasted. The coupled cluster method RCCSD(T) was found to be in very good agreement with Davidson-corrected internally-contracted multireference configuration interaction (MRCI+Q). Second-order Moller-Plesset perturbation theory (MP2) was also employed. The estimated complete basis set (CBS) limits for the barrier height (in kcal/mol) for the five methods, including harmonic zero-point energy corrections, are MP2, 4.66; RCCSD, 4.78; RCCSD(T), 4.15; MRCI, 5.10; and MRCI+Q, 4.07. Similarly, the estimated CBS limits for the ergicity of the reaction are: MP2, -17.99; RCCSD, -13.34; RCCSD(T), -13.79; MRCI, -11.46; and MRCI+Q, -13.70. Additional basis set explorations for the RCCSD(T) method demonstrate that aug-cc-pVTZ sets, even with some functions removed, are sufficient to reproduce the CBS limits to within 0.1-0.3 kcal/mol.

Alignment and phasing of deployable telescopes

NASA Technical Reports Server (NTRS)

Woolf, N. J.; Ulich, B. L.

1983-01-01

The experiences in coaligning and phasing the Multi-Mirror Telescope (MMT), together with studies in setting up radio telescopes, are presented. These experiences are discussed, and on the basis they furnish, schemes are suggested for coaligning and phasing four large future telescopes with complex primary mirror systems. These telescopes are MT2, a 15-m-equivalent MMT, the University of California Ten Meter Telescope, the 10 m sub-mm wave telescope of the University of Arizona and the Max Planck Institute for Radioastronomy, and the Large Deployable Reflector, a future space telescope for far-IR and sub-mm waves.

The acceleration of charged particles in interplanetary shock waves

NASA Technical Reports Server (NTRS)

Pesses, M. E.; Decker, R. B.; Armstrong, T. P.

1982-01-01

Consideration of the theoretical and observational literature on energetic ion acceleration in interplanetary shock waves is the basis for the present discussion of the shock acceleration of the solar wind plasma and particle transport effects. It is suggested that ISEE data be used to construct data sets for shock events that extend continuously from solar wind to galactic cosmic ray energies, including data for electrons, protons, alphas and ions with Z values greater than 2.0, and that the temporal and spatial evolution of two- and three-dimensional particle distribution functions be studied by means of two or more spacecraft.

Matrix basis for plane and modal waves in a Timoshenko beam

PubMed Central

Tolfo, Daniela de Rosso; Tonetto, Leticia

2016-01-01

Plane waves and modal waves of the Timoshenko beam model are characterized in closed form by introducing robust matrix basis that behave according to the nature of frequency and wave or modal numbers. These new characterizations are given in terms of a finite number of coupling matrices and closed form generating scalar functions. Through Liouville’s technique, these latter are well behaved at critical or static situations. Eigenanalysis is formulated for exponential and modal waves. Modal waves are superposition of four plane waves, but there are plane waves that cannot be modal waves. Reflected and transmitted waves at an interface point are formulated in matrix terms, regardless of having a conservative or a dissipative situation. The matrix representation of modal waves is used in a crack problem for determining the reflected and transmitted matrices. Their euclidean norms are seen to be dominated by certain components at low and high frequencies. The matrix basis technique is also used with a non-local Timoshenko model and with the wave interaction with a boundary. The matrix basis allows to characterize reflected and transmitted waves in spectral and non-spectral form. PMID:28018668

Wavelet-based spectral finite element dynamic analysis for an axially moving Timoshenko beam

NASA Astrophysics Data System (ADS)

Mokhtari, Ali; Mirdamadi, Hamid Reza; Ghayour, Mostafa

2017-08-01

In this article, wavelet-based spectral finite element (WSFE) model is formulated for time domain and wave domain dynamic analysis of an axially moving Timoshenko beam subjected to axial pretension. The formulation is similar to conventional FFT-based spectral finite element (SFE) model except that Daubechies wavelet basis functions are used for temporal discretization of the governing partial differential equations into a set of ordinary differential equations. The localized nature of Daubechies wavelet basis functions helps to rule out problems of SFE model due to periodicity assumption, especially during inverse Fourier transformation and back to time domain. The high accuracy of WSFE model is then evaluated by comparing its results with those of conventional finite element and SFE results. The effects of moving beam speed and axial tensile force on vibration and wave characteristics, and static and dynamic stabilities of moving beam are investigated.

Analysis of STM images with pure and CO-functionalized tips: A first-principles and experimental study

NASA Astrophysics Data System (ADS)

Gustafsson, Alexander; Okabayashi, Norio; Peronio, Angelo; Giessibl, Franz J.; Paulsson, Magnus

2017-08-01

We describe a first-principles method to calculate scanning tunneling microscopy (STM) images, and compare the results to well-characterized experiments combining STM with atomic force microscopy (AFM). The theory is based on density functional theory with a localized basis set, where the wave functions in the vacuum gap are computed by propagating the localized-basis wave functions into the gap using a real-space grid. Constant-height STM images are computed using Bardeen's approximation method, including averaging over the reciprocal space. We consider copper adatoms and single CO molecules adsorbed on Cu(111), scanned with a single-atom copper tip with and without CO functionalization. The calculated images agree with state-of-the-art experiments, where the atomic structure of the tip apex is determined by AFM. The comparison further allows for detailed interpretation of the STM images.

The interacting correlated fragments model for weak interactions, basis set superposition error, and the helium dimer potential

NASA Astrophysics Data System (ADS)

Liu, B.; McLean, A. D.

1989-08-01

We report the LM-2 helium dimer interaction potential, from helium separations of 1.6 Å to dissociation, obtained by careful convergence studies with respect to configuration space, through a sequence of interacting correlated fragment (ICF) wave functions, and with respect to the primitive Slater-type basis used for orbital expansion. Parameters of the LM-2 potential are re=2.969 Å, rm=2.642 Å, and De=10.94 K, in near complete agreement with those of the best experimental potential of Aziz, McCourt, and Wong [Mol. Phys. 61, 1487 (1987)], which are re=2.963 Å, rm=2.637 Å, and De=10.95 K. The computationally estimated accuracy of each point on the potential is given; at re it is 0.03 K. Extrapolation procedures used to produce the LM-2 potential make use of the orbital basis inconsistency (OBI) and configuration base inconsistency (CBI) adjustments to separated fragment energies when computing the interaction energy. These components of basis set superposition error (BSSE) are given a full discussion.

1.9 μm square-wave passively Q-witched mode-locked fiber laser.

PubMed

Ma, Wanzhuo; Wang, Tianshu; Su, Qingchao; Wang, Furen; Zhang, Jing; Wang, Chengbo; Jiang, Huilin

2018-05-14

We propose and demonstrate the operation of Q-switched mode-locked square-wave pulses in a thulium-holmium co-doped fiber laser. By using a nonlinear amplifying loop mirror, continuous square-wave dissipative soliton resonance pulse is obtained with 4.4 MHz repetition rate. With the increasing pump power, square-wave pulse duration can be broadened from 1.7 ns to 3.2 ns. On such basis Q-switched mode-locked operation is achieved by properly setting the pump power and the polarization controllers. The internal mode-locked pulses in Q-switched envelope still keep square-wave type. The Q-switched repetition rate can be varied from 41.6 kHz to 74 kHz by increasing pump power. The corresponding average single-pulse energy increases from 2.67 nJ to 5.2 nJ. The average peak power is also improved from 0.6 W to 1.1 W when continuous square-wave operation is changed into Q-switched mode-locked operation. It indicates that Q-switched mode-locked operation is an effective method to increase the square-wave pulse energy and peak power.

Design and Implementation of an Electronic Front-End Based on Square Wave Excitation for Ultrasonic Torsional Guided Wave Viscosity Sensor

PubMed Central

Rabani, Amir

2016-01-01

The market for process instruments generally requires low cost devices that are robust, small in size, portable, and usable in-plant. Ultrasonic torsional guided wave sensors have received much attention by researchers for measurement of viscosity and/or density of fluids in recent years. The supporting electronic systems for these sensors providing many different settings of sine-wave signals are bulky and expensive. In contrast, a system based on bursts of square waves instead of sine waves would have a considerable advantage in that respect and could be built using simple integrated circuits at a cost that is orders of magnitude lower than for a windowed sine wave device. This paper explores the possibility of using square wave bursts as the driving signal source for the ultrasonic torsional guided wave viscosity sensor. A simple design of a compact and fully automatic analogue square wave front-end for the sensor is also proposed. The successful operation of the system is demonstrated by using the sensor for measuring the viscosity in a representative fluid. This work provides the basis for design and manufacture of low cost compact standalone ultrasonic guided wave sensors and enlightens the possibility of using coded excitation techniques utilising square wave sequences in such applications. PMID:27754324

Design and Implementation of an Electronic Front-End Based on Square Wave Excitation for Ultrasonic Torsional Guided Wave Viscosity Sensor.

PubMed

Rabani, Amir

2016-10-12

The market for process instruments generally requires low cost devices that are robust, small in size, portable, and usable in-plant. Ultrasonic torsional guided wave sensors have received much attention by researchers for measurement of viscosity and/or density of fluids in recent years. The supporting electronic systems for these sensors providing many different settings of sine-wave signals are bulky and expensive. In contrast, a system based on bursts of square waves instead of sine waves would have a considerable advantage in that respect and could be built using simple integrated circuits at a cost that is orders of magnitude lower than for a windowed sine wave device. This paper explores the possibility of using square wave bursts as the driving signal source for the ultrasonic torsional guided wave viscosity sensor. A simple design of a compact and fully automatic analogue square wave front-end for the sensor is also proposed. The successful operation of the system is demonstrated by using the sensor for measuring the viscosity in a representative fluid. This work provides the basis for design and manufacture of low cost compact standalone ultrasonic guided wave sensors and enlightens the possibility of using coded excitation techniques utilising square wave sequences in such applications.

A methodology for modeling barrier island storm-impact scenarios

USGS Publications Warehouse

Mickey, Rangley C.; Long, Joseph W.; Plant, Nathaniel G.; Thompson, David M.; Dalyander, P. Soupy

2017-02-16

A methodology for developing a representative set of storm scenarios based on historical wave buoy and tide gauge data for a region at the Chandeleur Islands, Louisiana, was developed by the U.S. Geological Survey. The total water level was calculated for a 10-year period and analyzed against existing topographic data to identify when storm-induced wave action would affect island morphology. These events were categorized on the basis of the threshold of total water level and duration to create a set of storm scenarios that were simulated, using a high-fidelity, process-based, morphologic evolution model, on an idealized digital elevation model of the Chandeleur Islands. The simulated morphological changes resulting from these scenarios provide a range of impacts that can help coastal managers determine resiliency of proposed or existing coastal structures and identify vulnerable areas within those structures.

Benchmarking the GW Approximation and Bethe–Salpeter Equation for Groups IB and IIB Atoms and Monoxides

DOE PAGES

Hung, Linda; Bruneval, Fabien; Baishya, Kopinjol; ...

2017-04-07

Energies from the GW approximation and the Bethe–Salpeter equation (BSE) are benchmarked against the excitation energies of transition-metal (Cu, Zn, Ag, and Cd) single atoms and monoxide anions. We demonstrate that best estimates of GW quasiparticle energies at the complete basis set limit should be obtained via extrapolation or closure relations, while numerically converged GW-BSE eigenvalues can be obtained on a finite basis set. Calculations using real-space wave functions and pseudopotentials are shown to give best-estimate GW energies that agree (up to the extrapolation error) with calculations using all-electron Gaussian basis sets. We benchmark the effects of a vertex approximationmore » (ΓLDA) and the mean-field starting point in GW and the BSE, performing computations using a real-space, transition-space basis and scalar-relativistic pseudopotentials. Here, while no variant of GW improves on perturbative G0W0 at predicting ionization energies, G0W0Γ LDA-BSE computations give excellent agreement with experimental absorption spectra as long as off-diagonal self-energy terms are included. We also present G0W0 quasiparticle energies for the CuO –, ZnO –, AgO –, and CdO – anions, in comparison to available anion photoelectron spectra.« less

Benchmarking the GW Approximation and Bethe–Salpeter Equation for Groups IB and IIB Atoms and Monoxides

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

Hung, Linda; Bruneval, Fabien; Baishya, Kopinjol

Energies from the GW approximation and the Bethe–Salpeter equation (BSE) are benchmarked against the excitation energies of transition-metal (Cu, Zn, Ag, and Cd) single atoms and monoxide anions. We demonstrate that best estimates of GW quasiparticle energies at the complete basis set limit should be obtained via extrapolation or closure relations, while numerically converged GW-BSE eigenvalues can be obtained on a finite basis set. Calculations using real-space wave functions and pseudopotentials are shown to give best-estimate GW energies that agree (up to the extrapolation error) with calculations using all-electron Gaussian basis sets. We benchmark the effects of a vertex approximationmore » (ΓLDA) and the mean-field starting point in GW and the BSE, performing computations using a real-space, transition-space basis and scalar-relativistic pseudopotentials. Here, while no variant of GW improves on perturbative G0W0 at predicting ionization energies, G0W0Γ LDA-BSE computations give excellent agreement with experimental absorption spectra as long as off-diagonal self-energy terms are included. We also present G0W0 quasiparticle energies for the CuO –, ZnO –, AgO –, and CdO – anions, in comparison to available anion photoelectron spectra.« less

Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set

NASA Astrophysics Data System (ADS)

Oberhofer, Harald; Blumberger, Jochen

2010-12-01

We present a plane wave basis set implementation for the calculation of electronic coupling matrix elements of electron transfer reactions within the framework of constrained density functional theory (CDFT). Following the work of Wu and Van Voorhis [J. Chem. Phys. 125, 164105 (2006)], the diabatic wavefunctions are approximated by the Kohn-Sham determinants obtained from CDFT calculations, and the coupling matrix element calculated by an efficient integration scheme. Our results for intermolecular electron transfer in small systems agree very well with high-level ab initio calculations based on generalized Mulliken-Hush theory, and with previous local basis set CDFT calculations. The effect of thermal fluctuations on the coupling matrix element is demonstrated for intramolecular electron transfer in the tetrathiafulvalene-diquinone (Q-TTF-Q-) anion. Sampling the electronic coupling along density functional based molecular dynamics trajectories, we find that thermal fluctuations, in particular the slow bending motion of the molecule, can lead to changes in the instantaneous electron transfer rate by more than an order of magnitude. The thermal average, ( {< {| {H_ab } |^2 } > } )^{1/2} = 6.7 {mH}, is significantly higher than the value obtained for the minimum energy structure, | {H_ab } | = 3.8 {mH}. While CDFT in combination with generalized gradient approximation (GGA) functionals describes the intermolecular electron transfer in the studied systems well, exact exchange is required for Q-TTF-Q- in order to obtain coupling matrix elements in agreement with experiment (3.9 mH). The implementation presented opens up the possibility to compute electronic coupling matrix elements for extended systems where donor, acceptor, and the environment are treated at the quantum mechanical (QM) level.

PAREMD: A parallel program for the evaluation of momentum space properties of atoms and molecules

NASA Astrophysics Data System (ADS)

Meena, Deep Raj; Gadre, Shridhar R.; Balanarayan, P.

2018-03-01

The present work describes a code for evaluating the electron momentum density (EMD), its moments and the associated Shannon information entropy for a multi-electron molecular system. The code works specifically for electronic wave functions obtained from traditional electronic structure packages such as GAMESS and GAUSSIAN. For the momentum space orbitals, the general expression for Gaussian basis sets in position space is analytically Fourier transformed to momentum space Gaussian basis functions. The molecular orbital coefficients of the wave function are taken as an input from the output file of the electronic structure calculation. The analytic expressions of EMD are evaluated over a fine grid and the accuracy of the code is verified by a normalization check and a numerical kinetic energy evaluation which is compared with the analytic kinetic energy given by the electronic structure package. Apart from electron momentum density, electron density in position space has also been integrated into this package. The program is written in C++ and is executed through a Shell script. It is also tuned for multicore machines with shared memory through OpenMP. The program has been tested for a variety of molecules and correlated methods such as CISD, Møller-Plesset second order (MP2) theory and density functional methods. For correlated methods, the PAREMD program uses natural spin orbitals as an input. The program has been benchmarked for a variety of Gaussian basis sets for different molecules showing a linear speedup on a parallel architecture.

Quantum mechanical reality according to Copenhagen 2.0

NASA Astrophysics Data System (ADS)

Din, Allan M.

2016-05-01

The long-standing conceptual controversies concerning the interpretation of nonrelativistic quantum mechanics are argued, on one hand, to be due to its incompleteness, as affirmed by Einstein. But on the other hand, it appears to be possible to complete it at least partially, as Bohr might have appreciated it, in the framework of its standard mathematical formalism with observables as appropriately defined self-adjoint operators. This completion of quantum mechanics is based on the requirement on laboratory physics to be effectively confined to a bounded space region and on the application of the von Neumann deficiency theorem to properly define a set of self-adjoint extensions of standard observables, e.g. the momenta and the Hamiltonian, in terms of certain isometries on the region boundary. This is formalized mathematically in the setting of a boundary ontology for the so-called Qbox in which the wave function acquires a supplementary dependence on a set of Additional Boundary Variables (ABV). It is argued that a certain geometric subset of the ABV parametrizing Quasi-Periodic Translational Isometries (QPTI) has a particular physical importance by allowing for the definition of an ontic wave function, which has the property of epitomizing the spatial wave function “collapse.” Concomitantly the standard wave function in an unbounded geometry is interpreted as an epistemic wave function, which together with the ontic QPTI wave function gives rise to the notion of two-wave duality, replacing the standard concept of wave-particle duality. More generally, this approach to quantum physics in a bounded geometry provides a novel analytical basis for a better understanding of several conceptual notions of quantum mechanics, including reality, nonlocality, entanglement and Heisenberg’s uncertainty relation. The scope of this analysis may be seen as a foundational update of the multiple versions 1.x of the Copenhagen interpretation of quantum mechanics, which is sufficiently incremental so as to be appropriately characterized as Copenhagen 2.0.

Nonlinear surface elastic modes in crystals

NASA Astrophysics Data System (ADS)

Gorentsveig, V. I.; Kivshar, Yu. S.; Kosevich, A. M.; Syrkin, E. S.

1990-03-01

The influence of nonlinearity on shear horizontal surface elastic waves in crystals is described on the basis of the effective nonlinear Schrödinger equation. It is shown that the corresponding solutions form a set of surface modes and the simplest mode coincides with the solution proposed by Mozhaev. The higher order modes have internal frequencies caused by the nonlinearity. All these modes decay in the crystal as uoexp(- z/ zo) atz≫ zo- u o-1 ( z is the distance from the crystal surface, uo the wave amplitude at the surface). The creation of the modes from a localized surface excitation has a threshold. The stability of the modes is discussed.

Characteristics of vibrational wave propagation and attenuation in submarine fluid-filled pipelines

NASA Astrophysics Data System (ADS)

Yan, Jin; Zhang, Juan

2015-04-01

As an important part of lifeline engineering in the development and utilization of marine resources, the submarine fluid-filled pipeline is a complex coupling system which is subjected to both internal and external flow fields. By utilizing Kennard's shell equations and combining with Helmholtz equations of flow field, the coupling equations of submarine fluid-filled pipeline for n=0 axisymmetrical wave motion are set up. Analytical expressions of wave speed are obtained for both s=1 and s=2 waves, which correspond to a fluid-dominated wave and an axial shell wave, respectively. The numerical results for wave speed and wave attenuation are obtained and discussed subsequently. It shows that the frequency depends on phase velocity, and the attenuation of this mode depends strongly on material parameters of the pipe and the internal and the external fluid fields. The characteristics of PVC pipe are studied for a comparison. The effects of shell thickness/radius ratio and density of the contained fluid on the model are also discussed. The study provides a theoretical basis and helps to accurately predict the situation of submarine pipelines, which also has practical application prospect in the field of pipeline leakage detection.

Experimental Basis for IED Particle Model

NASA Astrophysics Data System (ADS)

Zheng-Johansson, J.

2009-03-01

The internally electrodynamic (IED) particle model is built on three experimental facts: a) electric charges present in all matter particles, b) an accelerated charge generates electromagnetic (EM) waves by Maxwell's equations and Planck energy equation, and c) source motion gives Doppler effect. A set of well-kwon basic particle equations have been predicted based on first-principles solutions for IED particle (e.g. J Phys CS128, 012019, 2008); the equations are long experimentally validated. A critical review of the key experiments suggests that the IED process underlies these equations not just sufficiently but also necessarily. E.g.: 1) A free IED electron solution is a plane wave ψ= Ce^i(kdX-φT) requisite for producing the diffraction fringe in a Davisson-Germer experiment, and of also all basic point-like attributes facilitated by a linear momentum kd and the model structure. It needs not further be a wave packet which produces not a diffraction fringe. 2)The radial partial EM waves, hence the total ψ, of an IED electron will, on both EM theory and experiment basis -not by assumption, enter two slits at the same time, as is requisite for an electron to interfere with itself as shown in double slit experiments. 3) On annihilation, an electron converts (from mass m) to a radiation energy φ without an acceleration which is externally observable and yet requisite by EM theory. So a charge oscillation of frequency φ and its EM waves must regularly present internal of a normal electron, whence the IED model.

Spectral-element simulations of wave propagation in complex exploration-industry models: Mesh generation and forward simulations

NASA Astrophysics Data System (ADS)

Nissen-Meyer, T.; Luo, Y.; Morency, C.; Tromp, J.

2008-12-01

Seismic-wave propagation in exploration-industry settings has seen major research and development efforts for decades, yet large-scale applications have often been limited to 2D or 3D finite-difference, (visco- )acoustic wave propagation due to computational limitations. We explore the possibility of including all relevant physical signatures in the wavefield using the spectral- element method (SPECFEM3D, SPECFEM2D), thereby accounting for acoustic, (visco-)elastic, poroelastic, anisotropic wave propagation in meshes which honor all crucial discontinuities. Mesh design is the crux of the problem, and we use CUBIT (Sandia Laboratories) to generate unstructured quadrilateral 2D and hexahedral 3D meshes for these complex background models. While general hexahedral mesh generation is an unresolved problem, we are able to accommodate most of the relevant settings (e.g., layer-cake models, salt bodies, overthrusting faults, and strong topography) with respectively tailored workflows. 2D simulations show localized, characteristic wave effects due to these features that shall be helpful in designing survey acquisition geometries in a relatively economic fashion. We address some of the fundamental issues this comprehensive modeling approach faces regarding its feasibility: Assessing geological structures in terms of the necessity to honor the major structural units, appropriate velocity model interpolation, quality control of the resultant mesh, and computational cost for realistic settings up to frequencies of 40 Hz. The solution to this forward problem forms the basis for subsequent 2D and 3D adjoint tomography within this context, which is the subject of a companion paper.

Disentangling the triadic interactions in Navier-Stokes equations.

PubMed

Sahoo, Ganapati; Biferale, Luca

2015-10-01

We study the role of helicity in the dynamics of energy transfer in a modified version of the Navier-Stokes equations with explicit breaking of the mirror symmetry. We select different set of triads participating in the dynamics on the basis of their helicity content. In particular, we remove the negative helically polarized Fourier modes at all wave numbers except for those falling on a localized shell of wave number, |k| ~ k(m). Changing k(m) to be above or below the forcing scale, k(f), we are able to assess the energy transfer of triads belonging to different interaction classes. We observe that when the negative helical modes are present only at a wave number smaller than the forced wave numbers, an inverse energy cascade develops with an accumulation of energy on a stationary helical condensate. Vice versa, when negative helical modes are present only at a wave number larger than the forced wave numbers, a transition from backward to forward energy transfer is observed in the regime when the minority modes become energetic enough.

Sample Design, Sample Augmentation, and Estimation for Wave 2 of the NSHAP

PubMed Central

English, Ned; Pedlow, Steven; Kwok, Peter K.

2014-01-01

Objectives. The sample for the second wave (2010) of National Social Life, Health, and Aging Project (NSHAP) was designed to increase the scientific value of the Wave 1 (2005) data set by revisiting sample members 5 years after their initial interviews and augmenting this sample where possible. Method. There were 2 important innovations. First, the scope of the study was expanded by collecting data from coresident spouses or romantic partners. Second, to maximize the representativeness of the Wave 2 data, nonrespondents from Wave 1 were again approached for interview in the Wave 2 sample. Results. The overall unconditional response rate for the Wave 2 panel was 74%; the conditional response rate of Wave 1 respondents was 89%; the conditional response rate of partners was 84%; and the conversion rate for Wave 1 nonrespondents was 26%. Discussion. The inclusion of coresident partners enhanced the study by allowing the examination of how intimate, household relationships are related to health trajectories and by augmenting the size of the NSHAP sample size for this and future waves. The uncommon strategy of returning to Wave 1 nonrespondents reduced potential bias by ensuring that to the extent possible the whole of the original sample forms the basis for the field effort. NSHAP Wave 2 achieved its field objectives of consolidating the panel, recruiting their resident spouses or romantic partners, and converting a significant proportion of Wave 1 nonrespondents. PMID:25360016

The physical basis for estimating wave-energy spectra with the radar ocean-wave spectrometer

NASA Technical Reports Server (NTRS)

Jackson, Frederick C.

1987-01-01

The derivation of the reflectivity modulation spectrum of the sea surface for near-nadir-viewing microwave radars using geometrical optics is described. The equations required for the derivation are presented. The derived reflectivity modulation spectrum provides data on the physical basis of the radar ocean-wave spectrometer measurements of ocean-wave directional spectra.

Projection operators for the Rossby and Poincare waves in a beta-plane approximation

NASA Astrophysics Data System (ADS)

Lebedkina, Anastasia; Ivan, Karpov; Sergej, Leble

2013-04-01

Study of the wave structure variations of atmospheric parameters is a due to a solving of number practical problems associated with the weather and the state of the environment requires knowledge of the spectral characteristics of atmospheric waves. Modern methods, for identification of wave disturbances in the atmosphere, based on the harmonic analysis of observations. The success of these application is determined by the presence of sets of experimental data obtained in the long-term (over the period of the wave) of the atmosphere on a large number of independent observation stations. Currently, the system of observation in the atmosphere, both terrestrial and satellite, unevenly covers the surface of the Earth and, despite the length of observation, doesn't solve the problem of identification of waves. Thus, the problem of identification wave disturbances conflicts fundamental difficulties, and solution needs in a new methods for the analysis of observations. The work complete a procedure to construct a projection operators for large-scale waves in the atmosphere. Advantage of this method is the ability to identify type of wave and its characteristics only on the base of a time series of observations. It means that the problem of waves identification can be solved on the basis of only one station observations. In the method assumed that the observed spatial and temporal structure of the atmosphere is determined by the superposition of different type waves. For each type of waves involved in this superposition, dispersion and polarization relations (between the components of the wave vector of the field) expect as known. Based on these assumptions, we can construct projection operators on the initial superposition state on the linear basis of vectors corresponding to the known type of atmospheric waves. The action of the design on the superposition state, which, in fact, is the result of observations, determine the amplitude and phase of the waves of a known type. The idea to use the polarization relations for the classification of waves originated in radio physics in the works of A. A. Novikov. In the theory of the electromagnetic field polarization relations is traditionally included in the analysis of wave phenomena. In the theory of acoustic-gravity waves, projection operators were introduced in a works of S. B. Leble. The object of study is a four-dimentional vector (components of the velocity, pressure and temperature). Based on these assumptions, we can construct the projection operators for superposition state on the linear basis, corresponding to the well-known type of waves. In this paper we consider procedure for construction of a projection operators for planetary Rossby and Poincare waves in the Earth's atmosphere in the approximation of the "beta-plane". In a result of work we constructed projection operators in this approximation for Poincare and Rossby waves. The tests for operators shown, that separation of the contribution of corresponding waves from source of the wave field is possible. Estimation accuracy of the operators and results of applying operators to the data TEC presented.

Dissociative recombination of the ground state of N2(+)

NASA Technical Reports Server (NTRS)

Guberman, Steven L.

1991-01-01

Large-scale calculations of the dissociative recombination cross sections and rates for the v = 0 level of the N2(+) ground state are reported, and the important role played by vibrationally excited Rydberg states lying both below and above the v = 0 level of the ion is demonstrated. The large-scale electronic wave function calculations were done using triple zeta plus polarization nuclear-centered-valence Gaussian basis sets. The electronic widths were obtained using smaller wave functions, and the cross sections were calculated on the basis of the multichannel quantum defect theory. The DR rate is calculated at 1.6 x 10 to the -7th x (Te/300) to the -0.37 cu cm/sec for Te in the range of 100 to 1000 K, and is found to be in excellent agreement with prior microwave afterglow experiments but in disagreement with recent merged beam results. It is inferred that the dominant mechanism for DR imparts sufficient energy to the product atoms to allow for escape from the Martian atmosphere.

Approximating the Helium Wavefunction in Positronium-Helium Scattering

NASA Technical Reports Server (NTRS)

DiRienzi, Joseph; Drachman, Richard J.

2003-01-01

In the Kohn variational treatment of the positronium- hydrogen scattering problem the scattering wave function is approximated by an expansion in some appropriate basis set, but the target and projectile wave functions are known exactly. In the positronium-helium case, however, a difficulty immediately arises in that the wave function of the helium target atom is not known exactly, and there are several ways to deal with the associated eigenvalue in formulating the variational scattering equations to be solved. In this work we will use the Kohn variational principle in the static exchange approximation to d e t e e the zero-energy scattering length for the Ps-He system, using a suite of approximate target functions. The results we obtain will be compared with each other and with corresponding values found by other approximation techniques.

Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. Part I. Application of the Huzinaga equation.

PubMed

Ferenczy, György G

2013-04-05

Mixed quantum mechanics/quantum mechanics (QM/QM) and quantum mechanics/molecular mechanics (QM/MM) methods make computations feasible for extended chemical systems by separating them into subsystems that are treated at different level of sophistication. In many applications, the subsystems are covalently bound and the use of frozen localized orbitals at the boundary is a possible way to separate the subsystems and to ensure a sensible description of the electronic structure near to the boundary. A complication in these methods is that orthogonality between optimized and frozen orbitals has to be warranted and this is usually achieved by an explicit orthogonalization of the basis set to the frozen orbitals. An alternative to this approach is proposed by calculating the wave-function from the Huzinaga equation that guaranties orthogonality to the frozen orbitals without basis set orthogonalization. The theoretical background and the practical aspects of the application of the Huzinaga equation in mixed methods are discussed. Forces have been derived to perform geometry optimization with wave-functions from the Huzinaga equation. Various properties have been calculated by applying the Huzinaga equation for the central QM subsystem, representing the environment by point charges and using frozen strictly localized orbitals to connect the subsystems. It is shown that a two to three bond separation of the chemical or physical event from the frozen bonds allows a very good reproduction (typically around 1 kcal/mol) of standard Hartree-Fock-Roothaan results. The proposed scheme provides an appropriate framework for mixed QM/QM and QM/MM methods. Copyright © 2012 Wiley Periodicals, Inc.

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

Dutta, S.; Saha, J. K.; Chandra, R.

The Rayleigh-Ritz variational technique with a Hylleraas basis set is being tested for the first time to estimate the structural modifications of a lithium atom embedded in a weakly coupled plasma environment. The Debye-Huckel potential is used to mimic the weakly coupled plasma environment. The wave functions for both the helium-like lithium ion and the lithium atom are expanded in the explicitly correlated Hylleraas type basis set which fully takes care of the electron-electron correlation effect. Due to the continuum lowering under plasma environment, the ionization potential of the system gradually decreases leading to the destabilization of the atom. Themore » excited states destabilize at a lower value of the plasma density. The estimated ionization potential agrees fairly well with the few available theoretical estimates. The variation of one and two particle moments, dielectric susceptibility and magnetic shielding constant, with respect to plasma density is also been discussed in detail.« less

Calculation of wave-functions with frozen orbitals in mixed quantum mechanics/molecular mechanics methods. II. Application of the local basis equation.

PubMed

Ferenczy, György G

2013-04-05

The application of the local basis equation (Ferenczy and Adams, J. Chem. Phys. 2009, 130, 134108) in mixed quantum mechanics/molecular mechanics (QM/MM) and quantum mechanics/quantum mechanics (QM/QM) methods is investigated. This equation is suitable to derive local basis nonorthogonal orbitals that minimize the energy of the system and it exhibits good convergence properties in a self-consistent field solution. These features make the equation appropriate to be used in mixed QM/MM and QM/QM methods to optimize orbitals in the field of frozen localized orbitals connecting the subsystems. Calculations performed for several properties in divers systems show that the method is robust with various choices of the frozen orbitals and frontier atom properties. With appropriate basis set assignment, it gives results equivalent with those of a related approach [G. G. Ferenczy previous paper in this issue] using the Huzinaga equation. Thus, the local basis equation can be used in mixed QM/MM methods with small size quantum subsystems to calculate properties in good agreement with reference Hartree-Fock-Roothaan results. It is shown that bond charges are not necessary when the local basis equation is applied, although they are required for the self-consistent field solution of the Huzinaga equation based method. Conversely, the deformation of the wave-function near to the boundary is observed without bond charges and this has a significant effect on deprotonation energies but a less pronounced effect when the total charge of the system is conserved. The local basis equation can also be used to define a two layer quantum system with nonorthogonal localized orbitals surrounding the central delocalized quantum subsystem. Copyright © 2013 Wiley Periodicals, Inc.

A Discrete Constraint for Entropy Conservation and Sound Waves in Cloud-Resolving Modeling

NASA Technical Reports Server (NTRS)

Zeng, Xi-Ping; Tao, Wei-Kuo; Simpson, Joanne

2003-01-01

Ideal cloud-resolving models contain little-accumulative errors. When their domain is so large that synoptic large-scale circulations are accommodated, they can be used for the simulation of the interaction between convective clouds and the large-scale circulations. This paper sets up a framework for the models, using moist entropy as a prognostic variable and employing conservative numerical schemes. The models possess no accumulative errors of thermodynamic variables when they comply with a discrete constraint on entropy conservation and sound waves. Alternatively speaking, the discrete constraint is related to the correct representation of the large-scale convergence and advection of moist entropy. Since air density is involved in entropy conservation and sound waves, the challenge is how to compute sound waves efficiently under the constraint. To address the challenge, a compensation method is introduced on the basis of a reference isothermal atmosphere whose governing equations are solved analytically. Stability analysis and numerical experiments show that the method allows the models to integrate efficiently with a large time step.

Experimental Basis for IED Particle Model

NASA Astrophysics Data System (ADS)

Zheng-Johansson, J.

2009-05-01

The internally electrodynamic (IED) particle model is built on three experimental facts: a) electric charges present in all matter particles, b) an accelerated charge generates electromagnetic (EM) waves by Maxwell's equations and Planck energy equation, and c) source motion gives Doppler effect. A set of well-kwon basic particle equations have been predicted based on first-principles solutions for IED particle (e.g. arxiv:0812.3951, J Phys CS128, 012019, 2008); the equations are long experimentally validated. A critical review of the key experiments suggests that the IED process underlies these equations not just sufficiently but also necessarily. E.g.: 1) A free IED electron solution is a plane wave ψ= Ce^i(kdX-φT) requisite for producing the diffraction fringe in a Davisson-Germer experiment, and of also all basic point-like attributes facilitated by a linear momentum kd and the model structure. It needs not further be a wave packet which produces not a diffraction fringe. 2)The radial partial EM waves, hence the total ψ, of an IED electron will, on both EM theory and experiment basis -not by assumption, enter two slits at the same time, as is requisite for an electron to interfere with itself as shown in double slit experiments. 3) On annihilation, an electron converts (from mass m) to a radiation energy φ without an acceleration which is externally observable and yet requisite by EM theory. So a charge oscillation of frequency φ and its EM waves must regularly present internal of a normal electron, whence the IED model.

Slater-type geminals in explicitly-correlated perturbation theory: application to n-alkanols and analysis of errors and basis-set requirements.

PubMed

Höfener, Sebastian; Bischoff, Florian A; Glöss, Andreas; Klopper, Wim

2008-06-21

In the recent years, Slater-type geminals (STGs) have been used with great success to expand the first-order wave function in an explicitly-correlated perturbation theory. The present work reports on this theory's implementation in the framework of the Turbomole suite of programs. A formalism is presented for evaluating all of the necessary molecular two-electron integrals by means of the Obara-Saika recurrence relations, which can be applied when the STG is expressed as a linear combination of a small number (n) of Gaussians (STG-nG geminal basis). In the Turbomole implementation of the theory, density fitting is employed and a complementary auxiliary basis set (CABS) is used for the resolution-of-the-identity (RI) approximation of explicitly-correlated theory. By virtue of this RI approximation, the calculation of molecular three- and four-electron integrals is avoided. An approximation is invoked to avoid the two-electron integrals over the commutator between the operators of kinetic energy and the STG. This approximation consists of computing commutators between matrices in place of operators. Integrals over commutators between operators would have occurred if the theory had been formulated and implemented as proposed originally. The new implementation in Turbomole was tested by performing a series of calculations on rotational conformers of the alkanols n-propanol through n-pentanol. Basis-set requirements concerning the orbital basis, the auxiliary basis set for density fitting and the CABS were investigated. Furthermore, various (constrained) optimizations of the amplitudes of the explicitly-correlated double excitations were studied. These amplitudes can be optimized in orbital-variant and orbital-invariant manners, or they can be kept fixed at the values governed by the rational generator approach, that is, by the electron cusp conditions. Electron-correlation effects beyond the level of second-order perturbation theory were accounted for by conventional coupled-cluster calculations with single, double and perturbative triple excitations [CCSD(T)]. The explicitly-correlated perturbation theory results were combined with CCSD(T) results and compared with literature data obtained by basis-set extrapolation.

Explicitly correlated coupled-cluster theory using cusp conditions. II. Treatment of connected triple excitations.

PubMed

Köhn, Andreas

2010-11-07

The coupled-cluster singles and doubles method augmented with single Slater-type correlation factors (CCSD-F12) determined by the cusp conditions (also denoted as SP ansatz) yields results close to the basis set limit with only small overhead compared to conventional CCSD. Quantitative calculations on many-electron systems, however, require to include the effect of connected triple excitations at least. In this contribution, the recently proposed [A. Köhn, J. Chem. Phys. 130, 131101 (2009)] extended SP ansatz and its application to the noniterative triples correction CCSD(T) is reviewed. The approach allows to include explicit correlation into connected triple excitations without introducing additional unknown parameters. The explicit expressions are presented and analyzed, and possible simplifications to arrive at a computationally efficient scheme are suggested. Numerical tests based on an implementation obtained by an automated approach are presented. Using a partial wave expansion for the neon atom, we can show that the proposed ansatz indeed leads to the expected (L(max)+1)(-7) convergence of the noniterative triples correction, where L(max) is the maximum angular momentum in the orbital expansion. Further results are reported for a test set of 29 molecules, employing Peterson's F12-optimized basis sets. We find that the customary approach of using the conventional noniterative triples correction on top of a CCSD-F12 calculation leads to significant basis set errors. This, however, is not always directly visible for total CCSD(T) energies due to fortuitous error compensation. The new approach offers a thoroughly explicitly correlated CCSD(T)-F12 method with improved basis set convergence of the triples contributions to both total and relative energies.

Nonlinear Dynamics of Cantilever-Sample Interactions in Atomic Force Microscopy

NASA Technical Reports Server (NTRS)

Cantrell, John H.; Cantrell, Sean A.

2010-01-01

The interaction of the cantilever tip of an atomic force microscope (AFM) with the sample surface is obtained by treating the cantilever and sample as independent systems coupled by a nonlinear force acting between the cantilever tip and a volume element of the sample surface. The volume element is subjected to a restoring force from the remainder of the sample that provides dynamical equilibrium for the combined systems. The model accounts for the positions on the cantilever of the cantilever tip, laser probe, and excitation force (if any) via a basis set of set of orthogonal functions that may be generalized to account for arbitrary cantilever shapes. The basis set is extended to include nonlinear cantilever modes. The model leads to a pair of coupled nonlinear differential equations that are solved analytically using a matrix iteration procedure. The effects of oscillatory excitation forces applied either to the cantilever or to the sample surface (or to both) are obtained from the solution set and applied to the to the assessment of phase and amplitude signals generated by various acoustic-atomic force microscope (A-AFM) modalities. The influence of bistable cantilever modes of on AFM signal generation is discussed. The effects on the cantilever-sample surface dynamics of subsurface features embedded in the sample that are perturbed by surface-generated oscillatory excitation forces and carried to the cantilever via wave propagation are accounted by the Bolef-Miller propagating wave model. Expressions pertaining to signal generation and image contrast in A-AFM are obtained and applied to amplitude modulation (intermittent contact) atomic force microscopy and resonant difference-frequency atomic force ultrasonic microscopy (RDF-AFUM). The influence of phase accumulation in A-AFM on image contrast is discussed, as is the effect of hard contact and maximum nonlinearity regimes of A-AFM operation.

Molecular processes in a high temperature shock layer

NASA Technical Reports Server (NTRS)

Guberman, S. L.

1985-01-01

The development of techniques for the calculation of electron capture widths, electronic wave functions, cross sections and rates needed for the description of the dissociative recombination (DR) of molecular ions with electrons were described. The cross sections and rates were calculated by using harmonic oscillator wave functions for the ion and a delta function approximation for the continuum vibrational wave function in the repulsive dissociative channel. In order to obtain DR cross sections of quantitative accuracy, a computer program which solves the one dimensional nuclear motion wave equation was revised to calculate the cross sections and rates. The program and the new results are described. Included is a discussion of large windows found in the dissociative recombination cross sections from excited ion vibrational levels. These windows have not been previously reported in the literature. The magnitude of the DR cross sections for several dissociative routes are sensitive to the location of the crossing of the neutral and ion potential curves. Studies of the effects of basis set and CI wave function size on vertical excitation energies are described. Preliminary studies on N2 and O2 using large scale wave functions are also reported.

Was there a basis for anticipating the 2010 Russian heat wave?

NASA Astrophysics Data System (ADS)

Dole, Randall; Hoerling, Martin; Perlwitz, Judith; Eischeid, Jon; Pegion, Philip; Zhang, Tao; Quan, Xiao-Wei; Xu, Taiyi; Murray, Donald

2011-03-01

The 2010 summer heat wave in western Russia was extraordinary, with the region experiencing the warmest July since at least 1880 and numerous locations setting all-time maximum temperature records. This study explores whether early warning could have been provided through knowledge of natural and human-caused climate forcings. Model simulations and observational data are used to determine the impact of observed sea surface temperatures (SSTs), sea ice conditions and greenhouse gas concentrations. Analysis of forced model simulations indicates that neither human influences nor other slowly evolving ocean boundary conditions contributed substantially to the magnitude of this heat wave. They also provide evidence that such an intense event could be produced through natural variability alone. Analysis of observations indicate that this heat wave was mainly due to internal atmospheric dynamical processes that produced and maintained a strong and long-lived blocking event, and that similar atmospheric patterns have occurred with prior heat waves in this region. We conclude that the intense 2010 Russian heat wave was mainly due to natural internal atmospheric variability. Slowly varying boundary conditions that could have provided predictability and the potential for early warning did not appear to play an appreciable role in this event.

Novel two-way artificial boundary condition for 2D vertical water wave propagation modelled with Radial-Basis-Function Collocation Method

NASA Astrophysics Data System (ADS)

Mueller, A.

2018-04-01

A new transparent artificial boundary condition for the two-dimensional (vertical) (2DV) free surface water wave propagation modelled using the meshless Radial-Basis-Function Collocation Method (RBFCM) as boundary-only solution is derived. The two-way artificial boundary condition (2wABC) works as pure incidence, pure radiation and as combined incidence/radiation BC. In this work the 2wABC is applied to harmonic linear water waves; its performance is tested against the analytical solution for wave propagation over horizontal sea bottom, standing and partially standing wave as well as wave interference of waves with different periods.

A new potential energy surface of the OH2+ system and state-to-state quantum dynamics studies of the O+ + H2 reaction.

PubMed

Li, Wentao; Yuan, Jiuchuang; Yuan, Meiling; Zhang, Yong; Yao, Minghai; Sun, Zhigang

2018-01-03

A new global potential energy surface (PES) of the O + + H 2 system was constructed with the permutation invariant polynomial neural network method, using about 63 000 ab initio points, which were calculated by employing the multi-reference configuration interaction method with aug-cc-pVTZ and aug-cc-pVQZ basis sets. For improving the accuracy of the PES, the basis set was extrapolated to the complete basis set limit by the two-point extrapolation method. The root mean square error of fitting was only 5.28 × 10 -3 eV. The spectroscopic constants of the diatomic molecules were calculated and compared with previous theoretical and experimental results, which suggests that the present results agree well with the experiment. On the newly constructed PES, reaction dynamics studies were performed using the time-dependent wave packet method. The calculated integral cross sections (ICSs) were compared with the available theoretical and experimental results, where a good agreement with the experimental data was seen. Significant forward and backward scatterings were observed in the whole collision energy region studied. At the same time, the differential cross sections biased the forward scattering, especially at higher collision energies.

Sports clubs as settings for health promotion: fundamentals and an overview to research.

PubMed

Kokko, Sami

2014-11-01

This paper explores the efficacy and value of sports clubs as a setting for health promotion. Sports clubs for children and adolescents are the primary focus of the paper, and the aims are two-fold. Firstly, the paper aims to review the basis for and elements of the health promoting sports club (HPSC) concept. Secondly, the aim is to overview the international evolution of the HPSC concept and its usefulness in the research. The settings-based health promotion approach forms the basis for the HPSC concept and it is introduced first. Thereafter, both obligating and prospecting factors, to justify the importance for sports clubs to address health promotion, are expressed. Major prospecting factors relate to the facts that sports club activities reach a lot of children and adolescents, and that its educational nature is informal due to voluntary participation. The paper also presents multilevel structure of sports clubs, as well as the determinants affecting the settings-based work. The research concerning health promotion in sports-related settings is evolving worldwide, and Nordic countries are in the front line of this new-wave of settings-based health promotion. Indeed, it has been claimed that, for the settings approach to assimilate to current societal challenges, there is a need to widen the reach of the approach to non-traditional, non-institutional settings, like sports clubs. © 2014 the Nordic Societies of Public Health.

Planetary Transmission Diagnostics

NASA Technical Reports Server (NTRS)

Lewicki, David G. (Technical Monitor); Samuel, Paul D.; Conroy, Joseph K.; Pines, Darryll J.

2004-01-01

This report presents a methodology for detecting and diagnosing gear faults in the planetary stage of a helicopter transmission. This diagnostic technique is based on the constrained adaptive lifting algorithm. The lifting scheme, developed by Wim Sweldens of Bell Labs, is a time domain, prediction-error realization of the wavelet transform that allows for greater flexibility in the construction of wavelet bases. Classic lifting analyzes a given signal using wavelets derived from a single fundamental basis function. A number of researchers have proposed techniques for adding adaptivity to the lifting scheme, allowing the transform to choose from a set of fundamental bases the basis that best fits the signal. This characteristic is desirable for gear diagnostics as it allows the technique to tailor itself to a specific transmission by selecting a set of wavelets that best represent vibration signals obtained while the gearbox is operating under healthy-state conditions. However, constraints on certain basis characteristics are necessary to enhance the detection of local wave-form changes caused by certain types of gear damage. The proposed methodology analyzes individual tooth-mesh waveforms from a healthy-state gearbox vibration signal that was generated using the vibration separation (synchronous signal-averaging) algorithm. Each waveform is separated into analysis domains using zeros of its slope and curvature. The bases selected in each analysis domain are chosen to minimize the prediction error, and constrained to have the same-sign local slope and curvature as the original signal. The resulting set of bases is used to analyze future-state vibration signals and the lifting prediction error is inspected. The constraints allow the transform to effectively adapt to global amplitude changes, yielding small prediction errors. However, local wave-form changes associated with certain types of gear damage are poorly adapted, causing a significant change in the prediction error. The constrained adaptive lifting diagnostic algorithm is validated using data collected from the University of Maryland Transmission Test Rig and the results are discussed.

Sound field reconstruction within an entire cavity by plane wave expansions using a spherical microphone array.

PubMed

Wang, Yan; Chen, Kean

2017-10-01

A spherical microphone array has proved effective in reconstructing an enclosed sound field by a superposition of spherical wave functions in Fourier domain. It allows successful reconstructions surrounding the array, but the accuracy will be degraded at a distance. In order to extend the effective reconstruction to the entire cavity, a plane-wave basis in space domain is used owing to its non-decaying propagating characteristic and compared with the conventional spherical wave function method in a low frequency sound field within a cylindrical cavity. The sensitivity to measurement noise, the effects of the numbers of plane waves, and measurement positions are discussed. Simulations show that under the same measurement conditions, the plane wave function method is superior in terms of reconstruction accuracy and data processing efficiency, that is, the entire sound field imaging can be achieved by only one time calculation instead of translations of local sets of coefficients with respect to every measurement position into a global one. An experiment was conducted inside an aircraft cabin mock-up for validation. Additionally, this method provides an alternative possibility to recover the coefficients of high order spherical wave functions in a global coordinate system without coordinate translations with respect to local origins.

Facilitating Heliophysics Research by the Virtual Wave Observatory (VWO) Context Data Search Capability

NASA Technical Reports Server (NTRS)

Fung, Shing F.; Shao, Xi; Garcia, Leonard N.; Galkin, Ivan A.; Benson, Robert F.

2009-01-01

Wave phenomena, ranging from freely propagating electromagnetic radiation (e.g., solar radio bursts, AKR) to plasma wave modes trapped in various plasma regimes (e.g., whistlers, Langmuir and ULF waves) and atmospheric gravity waves, are ubiquitous in the heliosphere. Because waves can propagate, wave data obtained at a given observing location may pertain to wave oscillations generated locally or from afar. While wave data analysis requires knowledge of wave characteristics specific to different wave modes, the search for appropriate data for heliophysics wave studies also requires knowledge of wave phenomena. In addition to deciding whether the interested wave activity is electrostatic (i.e., locally trapped) or electromagnetic (with propagation over distances), considerations must be given to the dependence of the wave activity on observer's location or viewing geometry, propagating frequency range and whether the wave data were acquired by passive or active observations. Occurances of natural wave emissions i the magnetosphere (e.g, auroral kilometric radiation) are often dependent also on the state (e.e., context) of the magnetosphere that varies with the changing solar wind, IMF and geomagnetic conditions. Fung and Shao [2008] showed recently that magnetospheric state can be specified by a set of suitably time-shifted solar wind, IMF and the multi-scale geomagnetic response parameters. These parameters form a magnetospheric state vector that provides the basis for searching magnetospheric wave data by their context conditions. Using the IMAGE Radio Plasma Imager (RPI) data and the NASA Magnetospheric State Query System (MSOS) [Fung, 2004], this presentation demonstrates the VWO context data search capability under development and solicits feedback from the Heliophysics research community for improvements.

UHF (Ultra-High-Frequency) Propagation in Vegetative Media.

DTIC Science & Technology

1980-04-01

Y V /ik) where k = 2A/X is the wave number and the asterisk indicates complex conjugate. In order to obtain useful results for average values that are...easy to make an accurate estimation of the expected effects under one set of conditions on the basis of experimental observa- tions carried out under... systems propagating horizontally through vegetation. The large quantity A-13 of measured data demonstrates the complex effects upon path loss of irregu

Impact of wave action on the structure of material on the beach in Calypsobyen (Spitsbergen)

NASA Astrophysics Data System (ADS)

Mędrek, Karolina; Herman, Agnieszka; Moskalik, Mateusz; Rodzik, Jan; Zagórski, Piotr

2015-04-01

The research was conducted during the XXVI Polar Expedition of Maria Curie-Sklodowska University in Lublin on Spitsbergen. It involved recording water wave action in the Bellsund Strait, and taking daily photographs of the beach on its shore in Calypsobyen. The base of polar expeditions of UMCS, Calypsobyen, is located on the coast of Calypsostranda, developed by raised marine terraces. Weakly resistant Tertiary sandstones occur in the substrate, covered with glacigenic sediments and marine gravels. No skerries are encountered along this section of the accumulation coast. The shore is dominated by gravel deposits. The bottom slopes gently. The recording of wave action was performed from 8 July to 27 August 2014 by means of a pressure based MIDAS WTR Wave and Tide Recorder set at a depth of 10 m at a distance of about 1 km from the shore. The obtained data provided the basis for the calculation of the significant wave height, and the corresponding mean wave period . These parameters reflect wave energy and wave level, having a considerable impact on the dynamics of coastal processes and the type and grain size of sediments accumulated on the beach. Material consisting of medium gravel and seaweed appeared on the beach at high values of significant wave height and when the corresponding mean wave period showed average values. The contribution of fine, gravel-sandy material grew with an increase in mean period and a decrease in significant wave height. At maximum values of mean period and low values of significant wave height, the beach was dominated by well-sorted fine-grained gravel. The lowest mean periods resulted in the least degree of sorting of the sediment (from very coarse sand to medium gravel). The analysis of data from the wave and tide recorder set and their comparison with photographs of the beach suggest that wave action, and particularly wave energy manifested in significant wave height, has a considerable impact on the type and grain size of material occurring on the shore of the fjord. The mean period is mainly responsible for sorting out the sediment, and the size of gravels is associated with significant wave height. Project of National Science Centre no. DEC-2013/09/B/ST10/04141

The Chiral and Angular Momentum Content of the ρ-Meson

NASA Astrophysics Data System (ADS)

Glozman, L. Ya.; Lang, C. B.; Limmer, M.

2010-01-01

It is possible to define and calculate in a gauge-invariant manner the chiral as well as the partial wave content of the quark-antiquark Fock component of a meson in the infrared, where mass is generated. Using the variational method and a set of interpolators that span a complete chiral basis we extract in a lattice QCD Monte Carlo simulation with n f = 2 dynamical light quarks the orbital angular momentum and spin content of the ρ-meson. We obtain in the infrared a simple 3 S 1 component as a leading component of the ρ-meson with a small admixture of the 3 D 1 partial wave, in agreement with the SU(6) flavor-spin symmetry.

A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems

NASA Astrophysics Data System (ADS)

Kruse, Holger; Grimme, Stefan

2012-04-01

A semi-empirical counterpoise-type correction for basis set superposition error (BSSE) in molecular systems is presented. An atom pair-wise potential corrects for the inter- and intra-molecular BSSE in supermolecular Hartree-Fock (HF) or density functional theory (DFT) calculations. This geometrical counterpoise (gCP) denoted scheme depends only on the molecular geometry, i.e., no input from the electronic wave-function is required and hence is applicable to molecules with ten thousands of atoms. The four necessary parameters have been determined by a fit to standard Boys and Bernadi counterpoise corrections for Hobza's S66×8 set of non-covalently bound complexes (528 data points). The method's target are small basis sets (e.g., minimal, split-valence, 6-31G*), but reliable results are also obtained for larger triple-ζ sets. The intermolecular BSSE is calculated by gCP within a typical error of 10%-30% that proves sufficient in many practical applications. The approach is suggested as a quantitative correction in production work and can also be routinely applied to estimate the magnitude of the BSSE beforehand. The applicability for biomolecules as the primary target is tested for the crambin protein, where gCP removes intramolecular BSSE effectively and yields conformational energies comparable to def2-TZVP basis results. Good mutual agreement is also found with Jensen's ACP(4) scheme, estimating the intramolecular BSSE in the phenylalanine-glycine-phenylalanine tripeptide, for which also a relaxed rotational energy profile is presented. A variety of minimal and double-ζ basis sets combined with gCP and the dispersion corrections DFT-D3 and DFT-NL are successfully benchmarked on the S22 and S66 sets of non-covalent interactions. Outstanding performance with a mean absolute deviation (MAD) of 0.51 kcal/mol (0.38 kcal/mol after D3-refit) is obtained at the gCP-corrected HF-D3/(minimal basis) level for the S66 benchmark. The gCP-corrected B3LYP-D3/6-31G* model chemistry yields MAD=0.68 kcal/mol, which represents a huge improvement over plain B3LYP/6-31G* (MAD=2.3 kcal/mol). Application of gCP-corrected B97-D3 and HF-D3 on a set of large protein-ligand complexes prove the robustness of the method. Analytical gCP gradients make optimizations of large systems feasible with small basis sets, as demonstrated for the inter-ring distances of 9-helicene and most of the complexes in Hobza's S22 test set. The method is implemented in a freely available FORTRAN program obtainable from the author's website.

Zombie states for description of structure and dynamics of multi-electron systems

NASA Astrophysics Data System (ADS)

Shalashilin, Dmitrii V.

2018-05-01

Canonical Coherent States (CSs) of Harmonic Oscillator have been extensively used as a basis in a number of computational methods of quantum dynamics. However, generalising such techniques for fermionic systems is difficult because Fermionic Coherent States (FCSs) require complicated algebra of Grassmann numbers not well suited for numerical calculations. This paper introduces a coherent antisymmetrised superposition of "dead" and "alive" electronic states called here Zombie State (ZS), which can be used in a manner of FCSs but without Grassmann algebra. Instead, for Zombie States, a very simple sign-changing rule is used in the definition of creation and annihilation operators. Then, calculation of electronic structure Hamiltonian matrix elements between two ZSs becomes very simple and a straightforward technique for time propagation of fermionic wave functions can be developed. By analogy with the existing methods based on Canonical Coherent States of Harmonic Oscillator, fermionic wave functions can be propagated using a set of randomly selected Zombie States as a basis. As a proof of principles, the proposed Coupled Zombie States approach is tested on a simple example showing that the technique is exact.

Hybrid Numerical-Analytical Scheme for Calculating Elastic Wave Diffraction in Locally Inhomogeneous Waveguides

NASA Astrophysics Data System (ADS)

Glushkov, E. V.; Glushkova, N. V.; Evdokimov, A. A.

2018-01-01

Numerical simulation of traveling wave excitation, propagation, and diffraction in structures with local inhomogeneities (obstacles) is computationally expensive due to the need for mesh-based approximation of extended domains with the rigorous account for the radiation conditions at infinity. Therefore, hybrid numerical-analytic approaches are being developed based on the conjugation of a numerical solution in a local vicinity of the obstacle and/or source with an explicit analytic representation in the remaining semi-infinite external domain. However, in standard finite-element software, such a coupling with the external field, moreover, in the case of multimode expansion, is generally not provided. This work proposes a hybrid computational scheme that allows realization of such a conjugation using a standard software. The latter is used to construct a set of numerical solutions used as the basis for the sought solution in the local internal domain. The unknown expansion coefficients on this basis and on normal modes in the semi-infinite external domain are then determined from the conditions of displacement and stress continuity at the boundary between the two domains. We describe the implementation of this approach in the scalar and vector cases. To evaluate the reliability of the results and the efficiency of the algorithm, we compare it with a semianalytic solution to the problem of traveling wave diffraction by a horizontal obstacle, as well as with a finite-element solution obtained for a limited domain artificially restricted using absorbing boundaries. As an example, we consider the incidence of a fundamental antisymmetric Lamb wave onto surface and partially submerged elastic obstacles. It is noted that the proposed hybrid scheme can also be used to determine the eigenfrequencies and eigenforms of resonance scattering, as well as the characteristics of traveling waves in embedded waveguides.

Teaching ocean wave forecasting using computer-generated visualization and animation—Part 1: sea forecasting

NASA Astrophysics Data System (ADS)

Whitford, Dennis J.

2002-05-01

Ocean waves are the most recognized phenomena in oceanography. Unfortunately, undergraduate study of ocean wave dynamics and forecasting involves mathematics and physics and therefore can pose difficulties with some students because of the subject's interrelated dependence on time and space. Verbal descriptions and two-dimensional illustrations are often insufficient for student comprehension. Computer-generated visualization and animation offer a visually intuitive and pedagogically sound medium to present geoscience, yet there are very few oceanographic examples. A two-part article series is offered to explain ocean wave forecasting using computer-generated visualization and animation. This paper, Part 1, addresses forecasting of sea wave conditions and serves as the basis for the more difficult topic of swell wave forecasting addressed in Part 2. Computer-aided visualization and animation, accompanied by oral explanation, are a welcome pedagogical supplement to more traditional methods of instruction. In this article, several MATLAB ® software programs have been written to visualize and animate development and comparison of wave spectra, wave interference, and forecasting of sea conditions. These programs also set the stage for the more advanced and difficult animation topics in Part 2. The programs are user-friendly, interactive, easy to modify, and developed as instructional tools. By using these software programs, teachers can enhance their instruction of these topics with colorful visualizations and animation without requiring an extensive background in computer programming.

Qudit-Basis Universal Quantum Computation Using χ^{(2)} Interactions.

PubMed

Niu, Murphy Yuezhen; Chuang, Isaac L; Shapiro, Jeffrey H

2018-04-20

We prove that universal quantum computation can be realized-using only linear optics and χ^{(2)} (three-wave mixing) interactions-in any (n+1)-dimensional qudit basis of the n-pump-photon subspace. First, we exhibit a strictly universal gate set for the qubit basis in the one-pump-photon subspace. Next, we demonstrate qutrit-basis universality by proving that χ^{(2)} Hamiltonians and photon-number operators generate the full u(3) Lie algebra in the two-pump-photon subspace, and showing how the qutrit controlled-Z gate can be implemented with only linear optics and χ^{(2)} interactions. We then use proof by induction to obtain our general qudit result. Our induction proof relies on coherent photon injection or subtraction, a technique enabled by χ^{(2)} interaction between the encoding modes and ancillary modes. Finally, we show that coherent photon injection is more than a conceptual tool, in that it offers a route to preparing high-photon-number Fock states from single-photon Fock states.

Qudit-Basis Universal Quantum Computation Using χ(2 ) Interactions

NASA Astrophysics Data System (ADS)

Niu, Murphy Yuezhen; Chuang, Isaac L.; Shapiro, Jeffrey H.

2018-04-01

We prove that universal quantum computation can be realized—using only linear optics and χ(2 ) (three-wave mixing) interactions—in any (n +1 )-dimensional qudit basis of the n -pump-photon subspace. First, we exhibit a strictly universal gate set for the qubit basis in the one-pump-photon subspace. Next, we demonstrate qutrit-basis universality by proving that χ(2 ) Hamiltonians and photon-number operators generate the full u (3 ) Lie algebra in the two-pump-photon subspace, and showing how the qutrit controlled-Z gate can be implemented with only linear optics and χ(2 ) interactions. We then use proof by induction to obtain our general qudit result. Our induction proof relies on coherent photon injection or subtraction, a technique enabled by χ(2 ) interaction between the encoding modes and ancillary modes. Finally, we show that coherent photon injection is more than a conceptual tool, in that it offers a route to preparing high-photon-number Fock states from single-photon Fock states.

Integrative approach to the problem of the rogue waves appearance and elimination of their consequences

NASA Astrophysics Data System (ADS)

Rodin, Artem; Rodina, Natalia

2016-04-01

Every year marine natural disasters claim thousands of lives. Only rogue waves during the last 10 years caused the death of 125 and injury of 169 people. In addition to studying the physical mechanisms of generation of rogue waves is important to study the mechanisms of human behavior in such extreme situations. The impact as large-scale natural disasters, as well as less severe (in its consequences) disaster strikes must be assessed on the basis of the entire set of conditions, in whose framework the community of people appears to be, taking into account both the power of the elements, and the available resources at their disposal to restore an acceptable level of life, including social and psychological context. Here particular relevance acquire interdisciplinary researches. This interaction is extremely important not only for sociologists and psychologists, but also for the representatives of the natural sciences (physics, chemistry, mathematics) since the ultimate goal of all efforts is to minimize the harm produced by any element or negative influence of technological progress.This also work contains statistical analysis of the appearance of rogue waves on the wind wave background in the shallow bay, obtained during the experiment in the Baltic Sea.

Construction of CASCI-type wave functions for very large active spaces.

PubMed

Boguslawski, Katharina; Marti, Konrad H; Reiher, Markus

2011-06-14

We present a procedure to construct a configuration-interaction expansion containing arbitrary excitations from an underlying full-configuration-interaction-type wave function defined for a very large active space. Our procedure is based on the density-matrix renormalization group (DMRG) algorithm that provides the necessary information in terms of the eigenstates of the reduced density matrices to calculate the coefficient of any basis state in the many-particle Hilbert space. Since the dimension of the Hilbert space scales binomially with the size of the active space, a sophisticated Monte Carlo sampling routine is employed. This sampling algorithm can also construct such configuration-interaction-type wave functions from any other type of tensor network states. The configuration-interaction information obtained serves several purposes. It yields a qualitatively correct description of the molecule's electronic structure, it allows us to analyze DMRG wave functions converged for the same molecular system but with different parameter sets (e.g., different numbers of active-system (block) states), and it can be considered a balanced reference for the application of a subsequent standard multi-reference configuration-interaction method.

Millimeter wave experiment of ITER equatorial EC launcher mock-up

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

Takahashi, K.; Oda, Y.; Kajiwara, K.

2014-02-12

The full-scale mock-up of the equatorial launcher was fabricated in basis of the baseline design to investigate the mm-wave propagation properties of the launcher, the manufacturability, the cooling line management, how to assemble the components and so on. The mock-up consists of one of three mm-wave transmission sets and one of eight waveguide lines can deliver the mm-wave power. The mock-up was connected to the ITER compatible transmission line and the 170GHz gyrotron and the high power experiment was carried out. The measured radiation pattern of the beam at the location of 2.5m away from the EL mock-up shows themore » successful steering capability of 20°∼40°. It was also revealed that the radiated profile at both steering and fixed focusing mirror agreed with the calculation. The result also suggests that some unwanted modes are included in the radiated beam. Transmission of 0.5MW-0.4sec and of 0.12MW-50sec were also demonstrated.« less

An efficient basis set representation for calculating electrons in molecules

DOE PAGES

Jones, Jeremiah R.; Rouet, Francois -Henry; Lawler, Keith V.; ...

2016-04-27

The method of McCurdy, Baertschy, and Rescigno, is generalised to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules. It uses a basis set of product sinc functions arrayed on a Cartesian grid, and yields 1 kcal/mol precision for valence transition energies with a grid resolution of approximately 0.1 bohr. The Coulomb matrix elements are replaced with matrix elements obtained from the kinetic energy operator. A resolution-of-the-identity approximation renders the primitive one- and two-electron matrix elements diagonal; in other words, the Coulomb operator is local with respect to the grid indices. Themore » calculation of contracted two-electron matrix elements among orbitals requires only O( Nlog (N)) multiplication operations, not O( N 4), where N is the number of basis functions; N = n 3 on cubic grids. The representation not only is numerically expedient, but also produces energies and properties superior to those calculated variationally. Absolute energies, absorption cross sections, transition energies, and ionisation potentials are reported for 1- (He +, H + 2), 2- (H 2, He), 10- (CH 4), and 56-electron (C 8H 8) systems.« less

An Optimal Set of Flesh Points on Tongue and Lips for Speech-Movement Classification

PubMed Central

Samal, Ashok; Rong, Panying; Green, Jordan R.

2016-01-01

Purpose The authors sought to determine an optimal set of flesh points on the tongue and lips for classifying speech movements. Method The authors used electromagnetic articulographs (Carstens AG500 and NDI Wave) to record tongue and lip movements from 13 healthy talkers who articulated 8 vowels, 11 consonants, a phonetically balanced set of words, and a set of short phrases during the recording. We used a machine-learning classifier (support-vector machine) to classify the speech stimuli on the basis of articulatory movements. We then compared classification accuracies of the flesh-point combinations to determine an optimal set of sensors. Results When data from the 4 sensors (T1: the vicinity between the tongue tip and tongue blade; T4: the tongue-body back; UL: the upper lip; and LL: the lower lip) were combined, phoneme and word classifications were most accurate and were comparable with the full set (including T2: the tongue-body front; and T3: the tongue-body front). Conclusion We identified a 4-sensor set—that is, T1, T4, UL, LL—that yielded a classification accuracy (91%–95%) equivalent to that using all 6 sensors. These findings provide an empirical basis for selecting sensors and their locations for scientific and emerging clinical applications that incorporate articulatory movements. PMID:26564030

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

Ren, X. G.; Ning, C. G.; Zhang, S. F.

The measurements of electron density distributions and binding-energy spectrum of the complete valence shell of cyclopentene (C{sub 5}H{sub 8}) using a binary (e,2e) electron momentum spectrometer are reported. The experimental momentum profiles of the valence orbitals are compared with the theoretical distributions calculated using Hartree-Fock and density-functional-theory (DFT) methods with various basis sets. The agreement between theory and experiment for the shape and intensity of the orbital electron momentum distributions is generally good. The DFT calculations employing B3LYP hybrid functional with a saturated and diffuse AUG-CC-PVTZ basis set provide the better descriptions of the experimental data. Some ''turn up'' effectsmore » in the low momentum region of the measured (e,2e) cross section compared with the calculations of 3a{sup ''}, 2a{sup ''}, and 3a{sup '} orbitals could be mainly attributed to distorted-wave effects. The pole strengths of the main ionization peaks from the orbitals in the inner valence are estimated.« less

An ab initio investigation of possible intermediates in the reaction of the hydroxyl and hydroperoxyl radicals

NASA Technical Reports Server (NTRS)

Jackels, C. F.

1985-01-01

Ab initio quantum chemical techniques are used to investigate covalently-bonded and hydrogen-bonded species that may be important intermediates in the reaction of hydroxyl and hydroperoxyl radicals. Stable structures of both types are identified. Basis sets of polarized double zeta quality and large scale configuration interaction wave functions are utilized. Based on electronic energies, the covalently bonded HOOOH species is 26.4 kcal/mol more stable than the OH and HO2 radicals. Similarly, the hydrogen bonded HO---HO2 species has an electronic energy 4.7 kcal/mol below that of the component radicals, after correction is made for the basis set superposition error. The hydrogen bonded form is planar, possesses one relatively normal hydrogen bond, and has the lowest energy 3A' and 1A' states that are essentially degenerate. The 1A" and 3A" excited states produced by rotation of the unpaired OH electron into the molecular plane are very slightly bound.

Accurate double many-body expansion potential energy surface for the 2(1)A' state of N2O.

PubMed

Li, Jing; Varandas, António J C

2014-08-28

An accurate double many-body expansion potential energy surface is reported for the 2(1)A' state of N2O. The new double many-body expansion (DMBE) form has been fitted to a wealth of ab initio points that have been calculated at the multi-reference configuration interaction level using the full-valence-complete-active-space wave function as reference and the cc-pVQZ basis set, and subsequently corrected semiempirically via double many-body expansion-scaled external correlation method to extrapolate the calculated energies to the limit of a complete basis set and, most importantly, the limit of an infinite configuration interaction expansion. The topographical features of the novel potential energy surface are then examined in detail and compared with corresponding attributes of other potential functions available in the literature. Exploratory trajectories have also been run on this DMBE form with the quasiclassical trajectory method, with the thermal rate constant so determined at room temperature significantly enhancing agreement with experimental data.

Combining Gravitational Wave Events with their Electromagnetic Counterparts: A Realistic Joint False-Alarm Rate

NASA Astrophysics Data System (ADS)

Ackley, Kendall; Eikenberry, Stephen; Klimenko, Sergey; LIGO Team

2017-01-01

We present a false-alarm rate for a joint detection of gravitational wave (GW) events and associated electromagnetic (EM) counterparts for Advanced LIGO and Virgo (LV) observations during the first years of operation. Using simulated GW events and their recostructed probability skymaps, we tile over the error regions using sets of archival wide-field telescope survey images and recover the number of astrophysical transients to be expected during LV-EM followup. With the known GW event injection coordinates we inject artificial electromagnetic (EM) sources at that site based on theoretical and observational models on a one-to-one basis. We calculate the EM false-alarm probability using an unsupervised machine learning algorithm based on shapelet analysis which has shown to be a strong discriminator between astrophysical transients and image artifacts while reducing the set of transients to be manually vetted by five orders of magnitude. We also show the performance of our method in context with other machine-learned transient classification and reduction algorithms, showing comparability without the need for a large set of training data opening the possibility for next-generation telescopes to take advantage of this pipeline for LV-EM followup missions.

A high-order multiscale finite-element method for time-domain acoustic-wave modeling

NASA Astrophysics Data System (ADS)

Gao, Kai; Fu, Shubin; Chung, Eric T.

2018-05-01

Accurate and efficient wave equation modeling is vital for many applications in such as acoustics, electromagnetics, and seismology. However, solving the wave equation in large-scale and highly heterogeneous models is usually computationally expensive because the computational cost is directly proportional to the number of grids in the model. We develop a novel high-order multiscale finite-element method to reduce the computational cost of time-domain acoustic-wave equation numerical modeling by solving the wave equation on a coarse mesh based on the multiscale finite-element theory. In contrast to existing multiscale finite-element methods that use only first-order multiscale basis functions, our new method constructs high-order multiscale basis functions from local elliptic problems which are closely related to the Gauss-Lobatto-Legendre quadrature points in a coarse element. Essentially, these basis functions are not only determined by the order of Legendre polynomials, but also by local medium properties, and therefore can effectively convey the fine-scale information to the coarse-scale solution with high-order accuracy. Numerical tests show that our method can significantly reduce the computation time while maintain high accuracy for wave equation modeling in highly heterogeneous media by solving the corresponding discrete system only on the coarse mesh with the new high-order multiscale basis functions.

A high-order multiscale finite-element method for time-domain acoustic-wave modeling

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

Gao, Kai; Fu, Shubin; Chung, Eric T.

Accurate and efficient wave equation modeling is vital for many applications in such as acoustics, electromagnetics, and seismology. However, solving the wave equation in large-scale and highly heterogeneous models is usually computationally expensive because the computational cost is directly proportional to the number of grids in the model. We develop a novel high-order multiscale finite-element method to reduce the computational cost of time-domain acoustic-wave equation numerical modeling by solving the wave equation on a coarse mesh based on the multiscale finite-element theory. In contrast to existing multiscale finite-element methods that use only first-order multiscale basis functions, our new method constructsmore » high-order multiscale basis functions from local elliptic problems which are closely related to the Gauss–Lobatto–Legendre quadrature points in a coarse element. Essentially, these basis functions are not only determined by the order of Legendre polynomials, but also by local medium properties, and therefore can effectively convey the fine-scale information to the coarse-scale solution with high-order accuracy. Numerical tests show that our method can significantly reduce the computation time while maintain high accuracy for wave equation modeling in highly heterogeneous media by solving the corresponding discrete system only on the coarse mesh with the new high-order multiscale basis functions.« less

A high-order multiscale finite-element method for time-domain acoustic-wave modeling

DOE PAGES

Gao, Kai; Fu, Shubin; Chung, Eric T.

2018-02-04

Accurate and efficient wave equation modeling is vital for many applications in such as acoustics, electromagnetics, and seismology. However, solving the wave equation in large-scale and highly heterogeneous models is usually computationally expensive because the computational cost is directly proportional to the number of grids in the model. We develop a novel high-order multiscale finite-element method to reduce the computational cost of time-domain acoustic-wave equation numerical modeling by solving the wave equation on a coarse mesh based on the multiscale finite-element theory. In contrast to existing multiscale finite-element methods that use only first-order multiscale basis functions, our new method constructsmore » high-order multiscale basis functions from local elliptic problems which are closely related to the Gauss–Lobatto–Legendre quadrature points in a coarse element. Essentially, these basis functions are not only determined by the order of Legendre polynomials, but also by local medium properties, and therefore can effectively convey the fine-scale information to the coarse-scale solution with high-order accuracy. Numerical tests show that our method can significantly reduce the computation time while maintain high accuracy for wave equation modeling in highly heterogeneous media by solving the corresponding discrete system only on the coarse mesh with the new high-order multiscale basis functions.« less

Applying Molecular Bonding Concepts to the Solid State

NASA Astrophysics Data System (ADS)

Dunnington, Benjamin D.

In this thesis, we describe the extension and application of Natural Bond Orbital (NBO) analysis to periodic systems. This enables the translation of rigorous, quantum mechanical calculation results of solid systems into the localized lone pairs and two-center bonds of Lewis structures. Such localized bonding descriptions form the basic language of chemistry, and application of these ideas to solids allows for the understanding of complex phenomena in bulk systems using readily accessible concepts from molecular science. In addition to the algorithmic adjustments needed for to account for periodic boundary conditions in the NBO process, we also discuss methodology to interface the ubiquitous plane wave basis sets of the solid state with the atom-centered basis functions needed as input for NBO analysis. We will describe one method using projection of the plane wave eigenstates, and a second projection-free method that involves the direct calculation of matrix elements of the plane wave Hamiltonian in an atom-centered basis. The reliance of many localized, post-computational analysis techniques on an atom-centered description of the orbitals, means these interfaces will have applicability beyond our NBO development. An ideal area for application of such molecular descriptions of periodic systems is heterogeneous catalysis, where reactants from a gas/liquid phase react on a solid catalyst surface. Previous studies of these systems have originated from the delocalized perspective of the bulk catalyst. NBO provides an explicit description of the perturbative effect of the catalyst on the covalent bonds of the reactant, which is correlated with the catalytic activity of the material. Such a shift to an adsorbate focused description of surface reactivity will enable understanding of catalysis across a variety of materials.

RELATIVISTIC MAGNETOHYDRODYNAMICS: RENORMALIZED EIGENVECTORS AND FULL WAVE DECOMPOSITION RIEMANN SOLVER

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

Anton, Luis; MartI, Jose M; Ibanez, Jose M

2010-05-01

We obtain renormalized sets of right and left eigenvectors of the flux vector Jacobians of the relativistic MHD equations, which are regular and span a complete basis in any physical state including degenerate ones. The renormalization procedure relies on the characterization of the degeneracy types in terms of the normal and tangential components of the magnetic field to the wave front in the fluid rest frame. Proper expressions of the renormalized eigenvectors in conserved variables are obtained through the corresponding matrix transformations. Our work completes previous analysis that present different sets of right eigenvectors for non-degenerate and degenerate states, andmore » can be seen as a relativistic generalization of earlier work performed in classical MHD. Based on the full wave decomposition (FWD) provided by the renormalized set of eigenvectors in conserved variables, we have also developed a linearized (Roe-type) Riemann solver. Extensive testing against one- and two-dimensional standard numerical problems allows us to conclude that our solver is very robust. When compared with a family of simpler solvers that avoid the knowledge of the full characteristic structure of the equations in the computation of the numerical fluxes, our solver turns out to be less diffusive than HLL and HLLC, and comparable in accuracy to the HLLD solver. The amount of operations needed by the FWD solver makes it less efficient computationally than those of the HLL family in one-dimensional problems. However, its relative efficiency increases in multidimensional simulations.« less

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

Azadi, Sam, E-mail: s.azadi@ucl.ac.uk; Cohen, R. E.

We report an accurate study of interactions between benzene molecules using variational quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) methods. We compare these results with density functional theory using different van der Waals functionals. In our quantum Monte Carlo (QMC) calculations, we use accurate correlated trial wave functions including three-body Jastrow factors and backflow transformations. We consider two benzene molecules in the parallel displaced geometry, and find that by highly optimizing the wave function and introducing more dynamical correlation into the wave function, we compute the weak chemical binding energy between aromatic rings accurately. We find optimalmore » VMC and DMC binding energies of −2.3(4) and −2.7(3) kcal/mol, respectively. The best estimate of the coupled-cluster theory through perturbative triplets/complete basis set limit is −2.65(2) kcal/mol [Miliordos et al., J. Phys. Chem. A 118, 7568 (2014)]. Our results indicate that QMC methods give chemical accuracy for weakly bound van der Waals molecular interactions, comparable to results from the best quantum chemistry methods.« less

Study of dispersive and nonlinear effects of coastal wave dynamics with a fully nonlinear potential flow model

NASA Astrophysics Data System (ADS)

Benoit, Michel; Yates, Marissa L.; Raoult, Cécile

2017-04-01

Efficient and accurate numerical models simulating wave propagation are required for a variety of engineering projects including the evaluation of coastal risks, the design of protective coastal structures, and the estimation of the potential for marine renewable energy devices. Nonlinear and dispersive effects are particularly significant in the coastal zone where waves interact with the bottom, the shoreline, and coastal structures. The main challenge in developing a numerical models is finding a compromise between computational efficiency and the required accuracy of the simulated wave field. Here, a potential approach is selected and the (fully nonlinear) water wave problem is formulated using the Euler-Zakharov equations (Zakharov, 1968) describing the temporal evolution of the free surface elevation and velocity potential. The proposed model (Yates and Benoit, 2015) uses a spectral approach in the vertical (i.e. the vertical variation of the potential is approximated by a linear combination of the first NT+1 Chebyshev polynomials, following the work of Tian and Sato (2008)). The Zakharov equations are integrated in time using a fourth-order Runge-Kutta scheme with a constant time step. At each sub-timestep, the Laplace Boundary Value Problem (BVP) is solved to estimate the free surface vertical velocity using the spectral approach, with typical values of NT between 5 to 8 for practical applications. The 1DH version of the code is validated with comparisons to the experimental data set of Becq-Girard et al. (1999), which studied the propagation of irregular waves over a beach profile with a submerged bar. The nonlinear and dispersive capacities of the model are verified with the correct representation of wave-wave interactions, in particular the transfer of energy between different harmonic components during wave propagation (analysis of the transformation of the variance spectrum along the channel). Evolution of wave skewness, asymmetry and kurtosis along the bathymetric profile also compare well with the measured values. The statistical distributions of the free surface elevation and wave height, calculated from the simulated time series, are compared to those of the measurements, with particular attention paid to the extreme waves. To use this model for realistic cases with complex bathymetric variations and multidirectional wave fields, the model has been extended to two horizontal dimensions (2DH). The spectral approach in the vertical dimension is retained, while the horizontal plane is discretized with scattered nodes to maintain the model's flexibility. The horizontal derivatives are estimated with finite-difference type formulas using Radial Basis Functions (Wright and Fornberg, 2006). The 2DH version of the code is applied to simulate the propagation of regular waves over a semi-circular step, which acts as a focusing lens. The simulation results are compared to the experimental data set of Whalin (1971). The evolution of the higher harmonic amplitudes in the shallow-water zone demonstrates the ability of the model to simulate wave propagation over complex 2DH coastal bathymetries. References: Becq-Girard F., Forget P., Benoit M. (1999) Non-linear propagation of unidirectional wave fields over varying topography. Coastal Eng., 38, 91-113. Tian Y., Sato S. (2008) A numerical model on the interaction between nearshore nonlinear waves and strong currents. Coast. Eng. Journal, 50(4), 369-395. Whalin R.W. (1971) The limit of applicability of linear wave refraction theory in a convergence zone. Technical report, DTIC Documents. Wright G.B., Fornberg B. (2006) Scattered node compact finite difference-type formulas generated from radial basis functions. J. Comp. Phys., 212, 99-123. Yates M.L., Benoit M. (2015) Accuracy and efficiency of two numerical methods of solving the potential flow problem for highly nonlinear and dispersive water waves. Int. J. Numer. Meth. Fluids, 77, 616-640. Zakharov V.E. (1968) Stability of periodic waves of finite amplitude on the surface of a deep fluid. J. Appl. Mech. Tech. Phys., 9(2), 190-194.

A momentum-space formulation without partial wave decomposition for scattering of two spin-half particles

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

Fachruddin, Imam, E-mail: imam.fachruddin@sci.ui.ac.id; Salam, Agus

2016-03-11

A new momentum-space formulation for scattering of two spin-half particles, both either identical or unidentical, is formulated. As basis states the free linear-momentum states are not expanded into the angular-momentum states, the system’s spin states are described by the product of the spin states of the two particles, and the system’s isospin states by the total isospin states of the two particles. We evaluate the Lippmann-Schwinger equations for the T-matrix elements in these basis states. The azimuthal behavior of the potential and of the T-matrix elements leads to a set of coupled integral equations for the T-matrix elements in twomore » variables only, which are the magnitude of the relative momentum and the scattering angle. Some symmetry relations for the potential and the T-matrix elements reduce the number of the integral equations to be solved. A set of six spin operators to express any interaction of two spin-half particles is introduced. We show the spin-averaged differential cross section as being calculated in terms of the solution of the set of the integral equations.« less

Estimating propagation velocity through a surface acoustic wave sensor

DOEpatents

Xu, Wenyuan; Huizinga, John S.

2010-03-16

Techniques are described for estimating the propagation velocity through a surface acoustic wave sensor. In particular, techniques which measure and exploit a proper segment of phase frequency response of the surface acoustic wave sensor are described for use as a basis of bacterial detection by the sensor. As described, use of velocity estimation based on a proper segment of phase frequency response has advantages over conventional techniques that use phase shift as the basis for detection.

The fractal geometry of Hartree-Fock

NASA Astrophysics Data System (ADS)

Theel, Friethjof; Karamatskou, Antonia; Santra, Robin

2017-12-01

The Hartree-Fock method is an important approximation for the ground-state electronic wave function of atoms and molecules so that its usage is widespread in computational chemistry and physics. The Hartree-Fock method is an iterative procedure in which the electronic wave functions of the occupied orbitals are determined. The set of functions found in one step builds the basis for the next iteration step. In this work, we interpret the Hartree-Fock method as a dynamical system since dynamical systems are iterations where iteration steps represent the time development of the system, as encountered in the theory of fractals. The focus is put on the convergence behavior of the dynamical system as a function of a suitable control parameter. In our case, a complex parameter λ controls the strength of the electron-electron interaction. An investigation of the convergence behavior depending on the parameter λ is performed for helium, neon, and argon. We observe fractal structures in the complex λ-plane, which resemble the well-known Mandelbrot set, determine their fractal dimension, and find that with increasing nuclear charge, the fragmentation increases as well.

A data management system for weight control and design-to-cost

NASA Technical Reports Server (NTRS)

Bryant, J. C.

1978-01-01

The definition of the mass properties data of aircraft changed on a daily basis as do design details of the aircraft. This dynamic nature of the definition has generally encouraged those responsible for the data to update the data on a weekly or monthly basis. The by-product of these infrequent updates was the requirement of manual records to maintain daily activity. The development of WAVES changed the approach to management of mass properties data. WAVES has given the ability to update the data on a daily basis thereby eliminating the need for manual records. WAVES has demonstrated that a software product can support a data management system for engineering data.

On the Bonding in Fe2(CO)9

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.

1986-01-01

The bonding in Fe2(CO)9 is analyzed using an self consistend field (SCF) wave function for a large basis set. There is no direct Fe-Fe metal-metal bond. The bridging CO's hold the two Fe(CO)3 fragments together by a sigma donation into the empty Fe-Fe d pi orbital and metal donation from the d pi* orbital into the CO 2pi* orbital. The bonding of the terminal CO is similar to that in Ni(CO)4 and the equatorial groups in Fe(CO)5.

Longitudinal Waves Organize and Control Plants and Other Life

NASA Astrophysics Data System (ADS)

Wagner, Orvin E.

2002-04-01

Since the discovery of longitudinal waves in plants (W-waves) in 1988 I have taken data related to influences of these waves. These data include spacings between structures on plants, sap flow data, electrical data from probes traceable to effects produced by these waves, data related to the influences of gravity, data related to these waves traveling between plants and on and on. All of the data suggest that these waves provide a basis for a unified theory for plant growth and development. They likely provide a basis for growth and development for all life. The wave influences are present on the microscopic level in live plants but may not show in the microscopic pieces of material often scrutinized by the usual researcher. It is this author's conclusion that the waves mentioned are important in all life and provide what we call life which has been so difficult to pinpoint in previous work. The waves show in dead material but generally are of a much smaller amplitude than in resonating live material. In the wave theory one might compare something alive to a properly operating laser. See the

A new single-particle basis for nuclear many-body calculations

NASA Astrophysics Data System (ADS)

Puddu, G.

2017-10-01

Predominantly, harmonic oscillator single-particle wave functions are the preferred choice for a basis in ab initio nuclear many-body calculations. These wave-functions, although very convenient in order to evaluate the matrix elements of the interaction in the laboratory frame, have too fast a fall-off at large distances. In the past, as an alternative to the harmonic oscillator, other single-particle wave functions have been proposed. In this work, we propose a new single-particle basis, directly linked to nucleon-nucleon interaction. This new basis is orthonormal and complete, has the proper asymptotic behavior at large distances and does not contain the continuum which would pose severe convergence problems in nuclear many body calculations. We consider the newly proposed NNLO-opt nucleon-nucleon interaction, without any renormalization. We show that, unlike other bases, this single-particle representation has a computational cost similar to the harmonic oscillator basis with the same space truncation and it gives lower energies for 6He and 6Li.

A complete active space valence bond method with nonorthogonal orbitals

NASA Astrophysics Data System (ADS)

Hirao, Kimihiko; Nakano, Haruyuki; Nakayama, Kenichi

1997-12-01

A complete active space self-consistent field (SCF) wave function is transformed into a valence bond type representation built from nonorthogonal orbitals, each strongly localized on a single atom. Nonorthogonal complete active space SCF orbitals are constructed by Ruedenberg's projected localization procedure so that they have maximal overlaps with the corresponding minimum basis set of atomic orbitals of the free-atoms. The valence bond structures which are composed of such nonorthogonal quasiatomic orbitals constitute the wave function closest to the concept of the oldest and most simple valence bond method. The method is applied to benzene, butadiene, hydrogen, and methane molecules and compared to the previously proposed complete active space valence bond approach with orthogonal orbitals. The results demonstrate the validity of the method as a powerful tool for describing the electronic structure of various molecules.

Composite fermion basis for two-component Bose gases

NASA Astrophysics Data System (ADS)

Meyer, Marius; Liabotro, Ola

The composite fermion (CF) construction is known to produce wave functions that are not necessarily orthogonal, or even linearly independent, after projection. While usually not a practical issue in the quantum Hall regime, we have previously shown that it presents a technical challenge for rotating Bose gases with low angular momentum. These are systems where the CF approach yield surprisingly good approximations to the exact eigenstates of weak short-range interactions, and so solving the problem of linearly dependent wave functions is of interest. It can also be useful for studying CF excitations for fermions. Here we present several ways of constructing a basis for the space of ``simple CF states'' for two-component rotating Bose gases in the lowest Landau level, and prove that they all give a basis. Using the basis, we study the structure of the lowest-lying state using so-called restricted wave functions. We also examine the scaling of the overlap between the exact and CF wave functions at the maximal possible angular momentum for simple states. This work was financially supported by the Research Council of Norway.

Systematic theoretical study of non-nuclear electron density maxima in some diatomic molecules.

PubMed

Terrabuio, Luiz A; Teodoro, Tiago Q; Rachid, Marina G; Haiduke, Roberto L A

2013-10-10

First, exploratory calculations were performed to investigate the presence of non-nuclear maxima (NNMs) in ground-state electron densities of homonuclear diatomic molecules from hydrogen up to calcium at their equilibrium geometries. In a second stage, only for the cases in which these features were previously detected, a rigorous analysis was carried out by several combinations of theoretical methods and basis sets in order to ensure that they are not only calculation artifacts. Our best results support that Li2, B2, C2, and P2 are molecules that possess true NNMs. A NNM was found in values obtained from the largest basis sets for Na2, but it disappeared at the experimental geometry because optimized bond lengths are significantly inaccurate for this case (deviations of 0.10 Å). Two of these maxima are also observed in Si2 with CCSD and large basis sets, but they are no longer detected as core-valence correlation or multiconfigurational wave functions are taken into account. Therefore, the NNMs in Si2 can be considered unphysical features due to an incomplete treatment of electron correlation. Finally, we show that a NNM is encountered in LiNa, representing the first discovery of such electron density maxima in a heteronuclear diatomic system at its equilibrium geometry, to our knowledge. Some results for LiNa, found in variations in internuclear distances, suggest that molecular electric moments, such as dipole and quadrupole, are sensitive to the presence of NNMs.

Spatial structure of directional wave spectra in hurricanes

NASA Astrophysics Data System (ADS)

Esquivel-Trava, Bernardo; Ocampo-Torres, Francisco J.; Osuna, Pedro

2015-01-01

The spatial structure of the wave field during hurricane conditions is studied using the National Data Buoy Center directional wave buoy data set from the Caribbean Sea and the Gulf of Mexico. The buoy information, comprising the directional wave spectra during the passage of several hurricanes, was referenced to the center of the hurricane using the path of the hurricane, the propagation velocity, and the radius of the maximum winds. The directional wave spectra were partitioned into their main components to quantify the energy corresponding to the observed wave systems and to distinguish between wind-sea and swell. The findings are consistent with those found using remote sensing data (e.g., Scanning Radar Altimeter data). Based on the previous work, the highest waves are found in the right forward quadrant of the hurricane, where the spectral shape tends to become uni-modal, in the vicinity of the region of maximum winds. More complex spectral shapes are observed in distant regions at the front of and in the rear quadrants of the hurricane, where there is a tendency of the spectra to become bi- and tri-modal. The dominant waves generally propagate at significant angles to the wind direction, except in the regions next to the maximum winds of the right quadrants. Evidence of waves generated by concentric eyewalls associated with secondary maximum winds was also found. The frequency spectra display some of the characteristics of the JONSWAP spectrum adjusted by Young (J Geophys Res 111:8020, 2006); however, at the spectral peak, the similarity with the Pierson-Moskowitz spectrum is clear. These results establish the basis for the use in assessing the ability of numerical models to simulate the wave field in hurricanes.

Gravitational Wave Oscillations in Bigravity.

PubMed

Max, Kevin; Platscher, Moritz; Smirnov, Juri

2017-09-15

We derive consistent equations for gravitational wave oscillations in bigravity. In this framework a second dynamical tensor field is introduced in addition to general relativity and coupled such that one massless and one massive linear combination arise. Only one of the two tensors is the physical metric coupling to matter, and thus the basis in which gravitational waves propagate is different from the basis where the wave is produced and detected. Therefore, one should expect-in analogy to neutrino oscillations-to observe an oscillatory behavior. We show for the first time how this behavior arises explicitly, discuss phenomenological implications, and present new limits on the graviton parameter space in bigravity.

NMR, FT-IR, Raman and UV-Vis spectroscopic investigation and DFT study of 6-Bromo-3-Pyridinyl Boronic Acid

NASA Astrophysics Data System (ADS)

Dikmen, Gökhan; Alver, Özgür

2015-11-01

Possible stable conformers and geometrical molecular structures of 6-Bromo-3-Pyridinyl Boronic acid (6B3PBA; C5H5BBrNO2) were studied experimentally and theoretically using FT-IR and Raman spectroscopic methods. FT-IR and Raman spectra were recorded in the region of 4000-400 cm-1 and 3700-400 cm-1, respectively. The structural properties were investigated further, using 1H, 13C, 1H coupled 13C, HETCOR, COSY and APT NMR techniques. The optimized geometric structures were searched by Becke-3-Lee-Yang-Parr (B3LYP) hybrid density functional theory method with 6-311++G(d, p) basis set. Vibrational wavenumbers of 6B3PBA were calculated whereby B3LYP density functional methods including 6-311++G(d, p), 6-311G(d, p), 6-311G(d), 6-31G(d, p) and 6-31G(d) basis sets. The comparison of the experimentally and theoretically obtained results using mean absolute error and experimental versus calculated correlation coefficients for the vibrational wavenumbers indicates that B3LYP method with 6-311++G(d, p) gives more satisfactory results for predicting vibrational wavenumbers when compared to the 6-311G(d, p), 6-311G(d), 6-31G(d, p) and 6-31G(d) basis sets. However, this method and none of the mentioned methods here seem suitable for the calculations of OH stretching modes, most likely because increasing unharmonicity in the high wave number region and possible intra and inter molecular interactions at OH edges lead some deviations between experimental and theoretical results. Moreover, reliable vibrational assignments were made on the basis of total energy distribution (TED) calculated using scaled quantum mechanical (SQM) method.

Nearshore Processes, Currents and Directional Wave Spectra Monitoring Using Coherent and Non-coherent Imaging Radars

NASA Astrophysics Data System (ADS)

Trizna, D.; Hathaway, K.

2007-05-01

Two new radar systems have been developed for real-time measurement of near-shore processes, and results are presented for measurements of ocean wave spectra, near-shore sand bar structure, and ocean currents. The first is a non-coherent radar based on a modified version of the Sitex radar family, with a data acquisition system designed around an ISR digital receiver card. The card operates in a PC computer with inputs from a Sitex radar modified for extraction of analogue signals for digitization. Using a 9' antenna and 25 kW transmit power system, data were collected during 2007 at the U.S. Army Corps of Engineers Field Research Facility (FRF), Duck, NC during winter and spring of 2007. The directional wave spectrum measurements made are based on using a sequence of 64 to 640 antenna rotations to form a snapshot series of radar images of propagating waves. A square window is extracted from each image, typically 64 x 64 pixels at 3-m resolution. Then ten sets of 64 windows are submitted to a three-dimensional Fast Fourier Transform process to generate radar image spectra in the frequency-wavenumber space. The relation between the radar image spectral intensity and wave spectral intensity derived from the FRF pressure gauge array was used for a test set of data, in order to establish a modulation transfer function (MTF) for each frequency component. For 640 rotations, 10 of such spectra are averaged for improved statistics. The wave spectrum so generated was compared for extended data sets beyond those used to establish the MTF, and those results are presented here. Some differences between the radar and pressure sensor data that are observed are found to be due to the influence of the wind field, as the radar echo image weakens for light winds. A model is developed to account for such an effect to improve the radar estimate of the directional wave spectrum. The radar ocean wave imagery is severely influenced only by extremely heavy rain-fall rates, so that acceptable quality were assured for most weather conditions on a diurnal basis using a modest tower height. A new coherent microwave radar has recently been developed by ISR and preliminary testing was conducted in the spring of 2007. The radar is based on the Quadrapus four-channel transceiver card, mixed up to microwave frequencies for pulse transmission and back down to base-band for reception. We use frequency-modulated pulse compression methods to obtain 3-m spatial resolution. A standard marine radar pedestal is used to house the microwave components, and rotating radar PPI images similar to marine radar images are obtained. Many of the methods used for the marine radar system have been transferred to the coherent imaging radar. New processing methods applied to the coherent data allow summing of radial velocity images to map mean currents in the near shore zone, such as rip currents. A pair of such radars operating with a few hundred meter separation can be used to map vector currents continuously in the near shore zone and in harbors on a timely basis. Results of preliminary testing of the system will be presented.

Experimental and DFT studies on the vibrational spectra of 1H-indene-2-boronic acid

NASA Astrophysics Data System (ADS)

Alver, Özgur; Kaya, Mehmet Fatih

2014-11-01

Stable conformers and geometrical molecular structures of 1H-indene-2-boronic acid (I-2B(OH)2) were studied experimentally and theoretically using FT-IR and FT-Raman spectroscopic methods. FT-IR and FT-Raman spectra were recorded in the region of 4000-400 cm-1, and 3700-400 cm-1, respectively. The optimized geometric structures were searched by Becke-3-Lee-Yang-Parr (B3LYP) hybrid density functional theory method with 6-31++G(d,p) basis set. Vibrational wavenumbers of I-2B(OH)2 were calculated using B3LYP density functional methods including 6-31++G(d,p) basis set. Experimental and theoretical results show that density functional B3LYP method gives satisfactory results for predicting vibrational wavenumbers except OH stretching modes which is probably due to increasing unharmonicity in the high wave number region and possible intra and inter molecular interaction at OH edges. To support the assigned vibrational wavenumbers, the potential energy distribution (PED) values were also calculated using VEDA 4 (Vibrational Energy Distribution Analysis) program.

Non-adiabatic dynamics around a conical intersection with surface-hopping coupled coherent states

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

Humeniuk, Alexander; Mitrić, Roland, E-mail: roland.mitric@uni-wuerzburg.de

A surface-hopping extension of the coupled coherent states-method [D. Shalashilin and M. Child, Chem. Phys. 304, 103-120 (2004)] for simulating non-adiabatic dynamics with quantum effects of the nuclei is put forward. The time-dependent Schrödinger equation for the motion of the nuclei is solved in a moving basis set. The basis set is guided by classical trajectories, which can hop stochastically between different electronic potential energy surfaces. The non-adiabatic transitions are modelled by a modified version of Tully’s fewest switches algorithm. The trajectories consist of Gaussians in the phase space of the nuclei (coherent states) combined with amplitudes for an electronicmore » wave function. The time-dependent matrix elements between different coherent states determine the amplitude of each trajectory in the total multistate wave function; the diagonal matrix elements determine the hopping probabilities and gradients. In this way, both interference effects and non-adiabatic transitions can be described in a very compact fashion, leading to the exact solution if convergence with respect to the number of trajectories is achieved and the potential energy surfaces are known globally. The method is tested on a 2D model for a conical intersection [A. Ferretti, J. Chem. Phys. 104, 5517 (1996)], where a nuclear wavepacket encircles the point of degeneracy between two potential energy surfaces and interferes with itself. These interference effects are absent in classical trajectory-based molecular dynamics but can be fully incorpo rated if trajectories are replaced by surface hopping coupled coherent states.« less

Accurate potential energy, dipole moment curves, and lifetimes of vibrational states of heteronuclear alkali dimers

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

Fedorov, Dmitry A.; Varganov, Sergey A., E-mail: svarganov@unr.edu; Derevianko, Andrei

2014-05-14

We calculate the potential energy curves, the permanent dipole moment curves, and the lifetimes of the ground and excited vibrational states of the heteronuclear alkali dimers XY (X, Y = Li, Na, K, Rb, Cs) in the X{sup 1}Σ{sup +} electronic state using the coupled cluster with singles doubles and triples method. All-electron quadruple-ζ basis sets with additional core functions are used for Li and Na, and small-core relativistic effective core potentials with quadruple-ζ quality basis sets are used for K, Rb, and Cs. The inclusion of the coupled cluster non-perturbative triple excitations is shown to be crucial for obtainingmore » the accurate potential energy curves. A large one-electron basis set with additional core functions is needed for the accurate prediction of permanent dipole moments. The dissociation energies are overestimated by only 14 cm{sup −1} for LiNa and by no more than 114 cm{sup −1} for the other molecules. The discrepancies between the experimental and calculated harmonic vibrational frequencies are less than 1.7 cm{sup −1}, and the discrepancies for the anharmonic correction are less than 0.1 cm{sup −1}. We show that correlation between atomic electronegativity differences and permanent dipole moment of heteronuclear alkali dimers is not perfect. To obtain the vibrational energies and wave functions the vibrational Schrödinger equation is solved with the B-spline basis set method. The transition dipole moments between all vibrational states, the Einstein coefficients, and the lifetimes of the vibrational states are calculated. We analyze the decay rates of the vibrational states in terms of spontaneous emission, and stimulated emission and absorption induced by black body radiation. In all studied heteronuclear alkali dimers the ground vibrational states have much longer lifetimes than any excited states.« less

A parallel orbital-updating based plane-wave basis method for electronic structure calculations

NASA Astrophysics Data System (ADS)

Pan, Yan; Dai, Xiaoying; de Gironcoli, Stefano; Gong, Xin-Gao; Rignanese, Gian-Marco; Zhou, Aihui

2017-11-01

Motivated by the recently proposed parallel orbital-updating approach in real space method [1], we propose a parallel orbital-updating based plane-wave basis method for electronic structure calculations, for solving the corresponding eigenvalue problems. In addition, we propose two new modified parallel orbital-updating methods. Compared to the traditional plane-wave methods, our methods allow for two-level parallelization, which is particularly interesting for large scale parallelization. Numerical experiments show that these new methods are more reliable and efficient for large scale calculations on modern supercomputers.

Comparison of detailed and reduced kinetics mechanisms of silane oxidation in the basis of detonation wave structure problem

NASA Astrophysics Data System (ADS)

Fedorov, A. V.; Tropin, D. A.; Fomin, P. A.

2018-03-01

The paper deals with the problem of the structure of detonation waves in the silane-air mixture within the framework of mathematical model of a nonequilibrium gas dynamics. Detailed kinetic scheme of silane oxidation as well as the newly developed reduced kinetic model of detonation combustion of silane are used. On its basis the detonation wave (DW) structure in stoichiometric silane - air mixture and dependences of Chapman-Jouguet parameters of mixture on stoichiometric ratio between the fuel (silane) and an oxidizer (air) were obtained.

Is Seismically Determined Q an Intrinsic Material Property?

NASA Astrophysics Data System (ADS)

Langston, C. A.

2003-12-01

The seismic quality factor, Q, has a well-defined physical meaning as an intrinsic material property associated with a visco-elastic or a non-linear stress-strain constitutive relation for a material. Measurement of Q from seismic waves, however, involves interpreting seismic wave amplitude and phase as deviations from some ideal elastic wave propagation model. Thus, assumptions in the elastic wave propagation model become the basis for attributing anelastic properties to the earth continuum. Scientifically, the resulting Q model derived from seismic data is no more than a hypothesis that needs to be verified by other independent experiments concerning the continuum constitutive law and through careful examination of the truth of the assumptions in the wave propagation model. A case in point concerns the anelasticity of Mississippi embayment sediments in the central U.S. that has important implications for evaluation of earthquake strong ground motions. Previous body wave analyses using converted Sp phases have suggested that Qs is ~30 in the sediments based on simple ray theory assumptions. However, detailed modeling of 1D heterogeneity in the sediments shows that Qs cannot be resolved by the Sp data. An independent experiment concerning the amplitude decay of surface waves propagating in the sediments shows that Qs must be generally greater than 80 but is also subject to scattering attenuation. Apparent Q effects seen in direct P and S waves can also be produced by wave tunneling mechanisms in relatively simple 1D heterogeneity. Heterogeneity is a general geophysical attribute of the earth as shown by many high-resolution data sets and should be used as the first litmus test on assumptions made in seismic Q studies before a Q model can be interpreted as an intrinsic material property.

Semiconductor Quantum Electron Wave Transport, Diffraction, and Interference: Analysis, Device, and Measurement.

NASA Astrophysics Data System (ADS)

Henderson, Gregory Newell

Semiconductor device dimensions are rapidly approaching a fundamental limit where drift-diffusion equations and the depletion approximation are no longer valid. In this regime, quantum effects can dominate device response. To increase further device density and speed, new devices must be designed that use these phenomena to positive advantage. In addition, quantum effects provide opportunities for a new class of devices which can perform functions previously unattainable with "conventional" semiconductor devices. This thesis has described research in the analysis of electron wave effects in semiconductors and the development of methods for the design, fabrication, and characterization of quantum devices based on these effects. First, an exact set of quantitative analogies are presented which allow the use of well understood optical design and analysis tools for the development of electron wave semiconductor devices. Motivated by these analogies, methods are presented for modeling electron wave grating diffraction using both an exact rigorous coupled-wave analysis and approximate analyses which are useful for grating design. Example electron wave grating switch and multiplexer designs are presented. In analogy to thin-film optics, the design and analysis of electron wave Fabry-Perot interference filters are also discussed. An innovative technique has been developed for testing these (and other) electron wave structures using Ballistic Electron Emission Microscopy (BEEM). This technique uses a liquid-helium temperature scanning tunneling microscope (STM) to perform spectroscopy of the electron transmittance as a function of electron energy. Experimental results show that BEEM can resolve even weak quantum effects, such as the reflectivity of a single interface between materials. Finally, methods are discussed for incorporating asymmetric electron wave Fabry-Perot filters into optoelectronic devices. Theoretical and experimental results show that such structures could be the basis for a new type of electrically pumped mid - to far-infrared semiconductor laser.

The wave-based substructuring approach for the efficient description of interface dynamics in substructuring

NASA Astrophysics Data System (ADS)

Donders, S.; Pluymers, B.; Ragnarsson, P.; Hadjit, R.; Desmet, W.

2010-04-01

In the vehicle design process, design decisions are more and more based on virtual prototypes. Due to competitive and regulatory pressure, vehicle manufacturers are forced to improve product quality, to reduce time-to-market and to launch an increasing number of design variants on the global market. To speed up the design iteration process, substructuring and component mode synthesis (CMS) methods are commonly used, involving the analysis of substructure models and the synthesis of the substructure analysis results. Substructuring and CMS enable efficient decentralized collaboration across departments and allow to benefit from the availability of parallel computing environments. However, traditional CMS methods become prohibitively inefficient when substructures are coupled along large interfaces, i.e. with a large number of degrees of freedom (DOFs) at the interface between substructures. The reason is that the analysis of substructures involves the calculation of a number of enrichment vectors, one for each interface degree of freedom (DOF). Since large interfaces are common in vehicles (e.g. the continuous line connections to connect the body with the windshield, roof or floor), this interface bottleneck poses a clear limitation in the vehicle noise, vibration and harshness (NVH) design process. Therefore there is a need to describe the interface dynamics more efficiently. This paper presents a wave-based substructuring (WBS) approach, which allows reducing the interface representation between substructures in an assembly by expressing the interface DOFs in terms of a limited set of basis functions ("waves"). As the number of basis functions can be much lower than the number of interface DOFs, this greatly facilitates the substructure analysis procedure and results in faster design predictions. The waves are calculated once from a full nominal assembly analysis, but these nominal waves can be re-used for the assembly of modified components. The WBS approach thus enables efficient structural modification predictions of the global modes, so that efficient vibro-acoustic design modification, optimization and robust design become possible. The results show that wave-based substructuring offers a clear benefit for vehicle design modifications, by improving both the speed of component reduction processes and the efficiency and accuracy of design iteration predictions, as compared to conventional substructuring approaches.

Internally electrodynamic particle model: Its experimental basis and its predictions

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

Zheng-Johansson, J. X., E-mail: jxzj@iofpr.or

2010-03-15

The internally electrodynamic (IED) particle model was derived based on overall experimental observations, with the IED process itself being built directly on three experimental facts: (a) electric charges present with all material particles, (b) an accelerated charge generates electromagnetic waves according to Maxwell's equations and Planck energy equation, and (c) source motion produces Doppler effect. A set of well-known basic particle equations and properties become predictable based on first principles solutions for the IED process; several key solutions achieved are outlined, including the de Broglie phase wave, de Broglie relations, Schroedinger equation, mass, Einstein mass-energy relation, Newton's law of gravity,more » single particle self interference, and electromagnetic radiation and absorption; these equations and properties have long been broadly experimentally validated or demonstrated. A conditioned solution also predicts the Doebner-Goldin equation which emerges to represent a form of long-sought quantum wave equation including gravity. A critical review of the key experiments is given which suggests that the IED process underlies the basic particle equations and properties not just sufficiently but also necessarily.« less

Internally electrodynamic particle model: Its experimental basis and its predictions

NASA Astrophysics Data System (ADS)

Zheng-Johansson, J. X.

2010-03-01

The internally electrodynamic (IED) particle model was derived based on overall experimental observations, with the IED process itself being built directly on three experimental facts: (a) electric charges present with all material particles, (b) an accelerated charge generates electromagnetic waves according to Maxwell’s equations and Planck energy equation, and (c) source motion produces Doppler effect. A set of well-known basic particle equations and properties become predictable based on first principles solutions for the IED process; several key solutions achieved are outlined, including the de Broglie phase wave, de Broglie relations, Schrödinger equation, mass, Einstein mass-energy relation, Newton’s law of gravity, single particle self interference, and electromagnetic radiation and absorption; these equations and properties have long been broadly experimentally validated or demonstrated. A conditioned solution also predicts the Doebner-Goldin equation which emerges to represent a form of long-sought quantum wave equation including gravity. A critical review of the key experiments is given which suggests that the IED process underlies the basic particle equations and properties not just sufficiently but also necessarily.

The role of axis embedding on rigid rotor decomposition analysis of variational rovibrational wave functions.

PubMed

Szidarovszky, Tamás; Fábri, Csaba; Császár, Attila G

2012-05-07

Approximate rotational characterization of variational rovibrational wave functions via the rigid rotor decomposition (RRD) protocol is developed for Hamiltonians based on arbitrary sets of internal coordinates and axis embeddings. An efficient and general procedure is given that allows employing the Eckart embedding with arbitrary polyatomic Hamiltonians through a fully numerical approach. RRD tables formed by projecting rotational-vibrational wave functions into products of rigid-rotor basis functions and previously determined vibrational eigenstates yield rigid-rotor labels for rovibrational eigenstates by selecting the largest overlap. Embedding-dependent RRD analyses are performed, up to high energies and rotational excitations, for the H(2) (16)O isotopologue of the water molecule. Irrespective of the embedding chosen, the RRD procedure proves effective in providing unambiguous rotational assignments at low energies and J values. Rotational labeling of rovibrational states of H(2) (16)O proves to be increasingly difficult beyond about 10,000 cm(-1), close to the barrier to linearity of the water molecule. For medium energies and excitations the Eckart embedding yields the largest RRD coefficients, thus providing the largest number of unambiguous rotational labels.

Solving three-body-breakup problems with outgoing-flux asymptotic conditions

NASA Astrophysics Data System (ADS)

Randazzo, J. M.; Buezas, F.; Frapiccini, A. L.; Colavecchia, F. D.; Gasaneo, G.

2011-11-01

An analytically solvable three-body collision system (s wave) model is used to test two different theoretical methods. The first one is a configuration interaction expansion of the scattering wave function using a basis set of Generalized Sturmian Functions (GSF) with purely outgoing flux (CISF), introduced recently in A. L. Frapicinni, J. M. Randazzo, G. Gasaneo, and F. D. Colavecchia [J. Phys. B: At. Mol. Opt. Phys.JPAPEH0953-407510.1088/0953-4075/43/10/101001 43, 101001 (2010)]. The second one is a finite element method (FEM) calculation performed with a commercial code. Both methods are employed to analyze different ways of modeling the asymptotic behavior of the wave function in finite computational domains. The asymptotes can be simulated very accurately by choosing hyperspherical or rectangular contours with the FEM software. In contrast, the CISF method can be defined both in an infinite domain or within a confined region in space. We found that the hyperspherical (rectangular) FEM calculation and the infinite domain (confined) CISF evaluation are equivalent. Finally, we apply these models to the Temkin-Poet approach of hydrogen ionization.

Chemical accuracy from quantum Monte Carlo for the benzene dimer.

PubMed

Azadi, Sam; Cohen, R E

2015-09-14

We report an accurate study of interactions between benzene molecules using variational quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) methods. We compare these results with density functional theory using different van der Waals functionals. In our quantum Monte Carlo (QMC) calculations, we use accurate correlated trial wave functions including three-body Jastrow factors and backflow transformations. We consider two benzene molecules in the parallel displaced geometry, and find that by highly optimizing the wave function and introducing more dynamical correlation into the wave function, we compute the weak chemical binding energy between aromatic rings accurately. We find optimal VMC and DMC binding energies of -2.3(4) and -2.7(3) kcal/mol, respectively. The best estimate of the coupled-cluster theory through perturbative triplets/complete basis set limit is -2.65(2) kcal/mol [Miliordos et al., J. Phys. Chem. A 118, 7568 (2014)]. Our results indicate that QMC methods give chemical accuracy for weakly bound van der Waals molecular interactions, comparable to results from the best quantum chemistry methods.

Comparison of variational real-space representations of the kinetic energy operator

NASA Astrophysics Data System (ADS)

Skylaris, Chris-Kriton; Diéguez, Oswaldo; Haynes, Peter D.; Payne, Mike C.

2002-08-01

We present a comparison of real-space methods based on regular grids for electronic structure calculations that are designed to have basis set variational properties, using as a reference the conventional method of finite differences (a real-space method that is not variational) and the reciprocal-space plane-wave method which is fully variational. We find that a definition of the finite-difference method [P. Maragakis, J. Soler, and E. Kaxiras, Phys. Rev. B 64, 193101 (2001)] satisfies one of the two properties of variational behavior at the cost of larger errors than the conventional finite-difference method. On the other hand, a technique which represents functions in a number of plane waves which is independent of system size closely follows the plane-wave method and therefore also the criteria for variational behavior. Its application is only limited by the requirement of having functions strictly localized in regions of real space, but this is a characteristic of an increasing number of modern real-space methods, as they are designed to have a computational cost that scales linearly with system size.

Ab initio study of the electrostatic multipole nature of torsional potentials in CH3SSCH3, CH3SSH, and HOOH

NASA Technical Reports Server (NTRS)

Sokalski, W. A.; Lai, J.; Luo, N.; Sun, S.; Shibata, M.; Ornstein, R.; Rein, R.

1991-01-01

The origin of torsional potentials in H3CSSCH3, H3CSSH, and HOOH and the anisotropy of the local charge distribution has been analyzed in terms of atomic multipoles calculated from the ab initio LCAO-MO-SCF wave function in the 6-31G* basis set. The results indicate that for longer -S-S-bonds the major contribution to these torsional barriers are electrostatic interactions of the atomic multipoles located on two atoms forming the rotated bond. This finding demonstrates the important role of electrostatic 1-2 interatomic interactions, usually neglected in conformational studies. It also opens the possibility to derive directly from accurate ab initio wave functions a simple nonempirical torsional potential involving atomic multipoles of two bonded atoms defining the torsional angle. For shorter -O-O- bonds, use of more precise models and inclusion of 1-3 interactions seems to be necessary.

SplitRacer - a new Semi-Automatic Tool to Quantify And Interpret Teleseismic Shear-Wave Splitting

NASA Astrophysics Data System (ADS)

Reiss, M. C.; Rumpker, G.

2017-12-01

We have developed a semi-automatic, MATLAB-based GUI to combine standard seismological tasks such as the analysis and interpretation of teleseismic shear-wave splitting. Shear-wave splitting analysis is widely used to infer seismic anisotropy, which can be interpreted in terms of lattice-preferred orientation of mantle minerals, shape-preferred orientation caused by fluid-filled cracks or alternating layers. Seismic anisotropy provides a unique link between directly observable surface structures and the more elusive dynamic processes in the mantle below. Thus, resolving the seismic anisotropy of the lithosphere/asthenosphere is of particular importance for geodynamic modeling and interpretations. The increasing number of seismic stations from temporary experiments and permanent installations creates a new basis for comprehensive studies of seismic anisotropy world-wide. However, the increasingly large data sets pose new challenges for the rapid and reliably analysis of teleseismic waveforms and for the interpretation of the measurements. Well-established routines and programs are available but are often impractical for analyzing large data sets from hundreds of stations. Additionally, shear wave splitting results are seldom evaluated using the same well-defined quality criteria which may complicate comparison with results from different studies. SplitRacer has been designed to overcome these challenges by incorporation of the following processing steps: i) downloading of waveform data from multiple stations in mseed-format using FDSNWS tools; ii) automated initial screening and categorizing of XKS-waveforms using a pre-set SNR-threshold; iii) particle-motion analysis of selected phases at longer periods to detect and correct for sensor misalignment; iv) splitting analysis of selected phases based on transverse-energy minimization for multiple, randomly-selected, relevant time windows; v) one and two-layer joint-splitting analysis for all phases at one station by simultaneously minimizing their transverse energy - this includes the analysis of null measurements. vi) comparison of results with theoretical splitting parameters determined for one, two, or continuously-varying anisotropic layer(s). Examples for the application of SplitRacer will be presented.

Slow Feature Analysis on Retinal Waves Leads to V1 Complex Cells

PubMed Central

Dähne, Sven; Wilbert, Niko; Wiskott, Laurenz

2014-01-01

The developing visual system of many mammalian species is partially structured and organized even before the onset of vision. Spontaneous neural activity, which spreads in waves across the retina, has been suggested to play a major role in these prenatal structuring processes. Recently, it has been shown that when employing an efficient coding strategy, such as sparse coding, these retinal activity patterns lead to basis functions that resemble optimal stimuli of simple cells in primary visual cortex (V1). Here we present the results of applying a coding strategy that optimizes for temporal slowness, namely Slow Feature Analysis (SFA), to a biologically plausible model of retinal waves. Previously, SFA has been successfully applied to model parts of the visual system, most notably in reproducing a rich set of complex-cell features by training SFA with quasi-natural image sequences. In the present work, we obtain SFA units that share a number of properties with cortical complex-cells by training on simulated retinal waves. The emergence of two distinct properties of the SFA units (phase invariance and orientation tuning) is thoroughly investigated via control experiments and mathematical analysis of the input-output functions found by SFA. The results support the idea that retinal waves share relevant temporal and spatial properties with natural visual input. Hence, retinal waves seem suitable training stimuli to learn invariances and thereby shape the developing early visual system such that it is best prepared for coding input from the natural world. PMID:24810948

Analytic Wave Functions for the Half-Filled Lowest Landau Level

NASA Astrophysics Data System (ADS)

Ciftja, Orion

We consider a two-dimensional strongly correlated electronic system in a strong perpendicular magnetic field at half-filling of the lowest Landau level (LLL). We seek to build a wave function that, by construction, lies entirely in the Hilbert space of the LLL. Quite generally, a wave function of this nature can be built as a linear combination of all possible Slater determinants formed by using the complete set of single-electron states that belong to the LLL. However, due to the vast number of Slater determinant states required to form such basis functions, the expansion is impractical for any but the smallest systems. Thus, in practice, the expansion must be truncated to a small number of Slater determinants. Among many possible LLL Slater determinant states, we note a particular special class of such wave functions in which electrons occupy either only even, or only odd angular momentum states. We focus on such a class of wave functions and obtain analytic expressions for various quantities of interest. Results seem to suggest that these special wave functions, while interesting and physically appealing, are unlikely to be a very good approximation for the exact ground state at half-filling factor. The overall quality of the description can be improved by including other additional LLL Slater determinant states. It is during this process that we identify another special family of suitable LLL Slater determinant states to be used in an enlarged expansion.

Kubo-Greenwood electrical conductivity formulation and implementation for projector augmented wave datasets

NASA Astrophysics Data System (ADS)

Calderín, L.; Karasiev, V. V.; Trickey, S. B.

2017-12-01

As the foundation for a new computational implementation, we survey the calculation of the complex electrical conductivity tensor based on the Kubo-Greenwood (KG) formalism (Kubo, 1957; Greenwood, 1958), with emphasis on derivations and technical aspects pertinent to use of projector augmented wave datasets with plane wave basis sets (Blöchl, 1994). New analytical results and a full implementation of the KG approach in an open-source Fortran 90 post-processing code for use with Quantum Espresso (Giannozzi et al., 2009) are presented. Named KGEC ([K]ubo [G]reenwood [E]lectronic [C]onductivity), the code calculates the full complex conductivity tensor (not just the average trace). It supports use of either the original KG formula or the popular one approximated in terms of a Dirac delta function. It provides both Gaussian and Lorentzian representations of the Dirac delta function (though the Lorentzian is preferable on basic grounds). KGEC provides decomposition of the conductivity into intra- and inter-band contributions as well as degenerate state contributions. It calculates the dc conductivity tensor directly. It is MPI parallelized over k-points, bands, and plane waves, with an option to recover the plane wave processes for their use in band parallelization as well. It is designed to provide rapid convergence with respect to k-point density. Examples of its use are given.

GW100: Benchmarking G0W0 for Molecular Systems.

PubMed

van Setten, Michiel J; Caruso, Fabio; Sharifzadeh, Sahar; Ren, Xinguo; Scheffler, Matthias; Liu, Fang; Lischner, Johannes; Lin, Lin; Deslippe, Jack R; Louie, Steven G; Yang, Chao; Weigend, Florian; Neaton, Jeffrey B; Evers, Ferdinand; Rinke, Patrick

2015-12-08

We present the GW100 set. GW100 is a benchmark set of the ionization potentials and electron affinities of 100 molecules computed with the GW method using three independent GW codes and different GW methodologies. The quasi-particle energies of the highest-occupied molecular orbitals (HOMO) and lowest-unoccupied molecular orbitals (LUMO) are calculated for the GW100 set at the G0W0@PBE level using the software packages TURBOMOLE, FHI-aims, and BerkeleyGW. The use of these three codes allows for a quantitative comparison of the type of basis set (plane wave or local orbital) and handling of unoccupied states, the treatment of core and valence electrons (all electron or pseudopotentials), the treatment of the frequency dependence of the self-energy (full frequency or more approximate plasmon-pole models), and the algorithm for solving the quasi-particle equation. Primary results include reference values for future benchmarks, best practices for convergence within a particular approach, and average error bars for the most common approximations.

Consistent structures and interactions by density functional theory with small atomic orbital basis sets.

PubMed

Grimme, Stefan; Brandenburg, Jan Gerit; Bannwarth, Christoph; Hansen, Andreas

2015-08-07

A density functional theory (DFT) based composite electronic structure approach is proposed to efficiently compute structures and interaction energies in large chemical systems. It is based on the well-known and numerically robust Perdew-Burke-Ernzerhoff (PBE) generalized-gradient-approximation in a modified global hybrid functional with a relatively large amount of non-local Fock-exchange. The orbitals are expanded in Ahlrichs-type valence-double zeta atomic orbital (AO) Gaussian basis sets, which are available for many elements. In order to correct for the basis set superposition error (BSSE) and to account for the important long-range London dispersion effects, our well-established atom-pairwise potentials are used. In the design of the new method, particular attention has been paid to an accurate description of structural parameters in various covalent and non-covalent bonding situations as well as in periodic systems. Together with the recently proposed three-fold corrected (3c) Hartree-Fock method, the new composite scheme (termed PBEh-3c) represents the next member in a hierarchy of "low-cost" electronic structure approaches. They are mainly free of BSSE and account for most interactions in a physically sound and asymptotically correct manner. PBEh-3c yields good results for thermochemical properties in the huge GMTKN30 energy database. Furthermore, the method shows excellent performance for non-covalent interaction energies in small and large complexes. For evaluating its performance on equilibrium structures, a new compilation of standard test sets is suggested. These consist of small (light) molecules, partially flexible, medium-sized organic molecules, molecules comprising heavy main group elements, larger systems with long bonds, 3d-transition metal systems, non-covalently bound complexes (S22 and S66×8 sets), and peptide conformations. For these sets, overall deviations from accurate reference data are smaller than for various other tested DFT methods and reach that of triple-zeta AO basis set second-order perturbation theory (MP2/TZ) level at a tiny fraction of computational effort. Periodic calculations conducted for molecular crystals to test structures (including cell volumes) and sublimation enthalpies indicate very good accuracy competitive to computationally more involved plane-wave based calculations. PBEh-3c can be applied routinely to several hundreds of atoms on a single processor and it is suggested as a robust "high-speed" computational tool in theoretical chemistry and physics.

Amplitude tests of direct channel resonances: The dibaryon

NASA Astrophysics Data System (ADS)

Goldstein, G. R.; Moravosik, M. J.; Arash, F.

1985-02-01

A recently formulated polarization amplitude test for the existence of one-particle-exchange mechanisms is modified to deal with direct-channel resonances. The results are applied to proton-proton elastic scattering at and around 800 MeV to test the suggested existence of a dibaryon resonance. This test is sensitive to somewhat different circumstances and parameters than the methods used in the past to find dibaryon resonances. The evidence, on the basis of the SAID data set, is negative for a resonance in any singlet partial wave, but is tantalizingly subliminal for a 3F3 resonance.

Amplitude tests of direct channel resonances: the dibaryon

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

Goldstein, G.R.; Moravcsik, M.J.; Arash, F.

A recently formulated polarization amplitude test for the existence of one-particle-exchange mechanisms is modified to deal with direct-channel resonances. The results are applied to proton-proton elastic scattering at and around 800 MeV to test the suggested existence of a dibaryon resonance. This test is sensitive to somewhat different circumstances and parameters than the methods used in the past to find dibaryon resonances. The evidence, on the basis of the SAID data set, is negative for a resonance in any singlet partial wave, but is tantalizingly subliminal for a /sup 3/F/sub 3/ resonance. 7 refs., 4 figs.

Theoretical dissociation energies for the alkali and alkaline-earth monofluorides and monochlorides

NASA Technical Reports Server (NTRS)

Langhoff, S. R.; Bauschlicher, C. W., Jr.; Partridge, H.

1986-01-01

Spectroscopic parameters are accurately determined for the alkali and alkaline-earth monofluorides and monochlorides by means of ab initio self-consistent field and correlated wave function calculations. Numerical Hartree-Fock calculations are performed on selected systems to ensure that the extended Slater basis sets employed are near the Hartree-Fock limit. Since the bonding is predominantly electrostatic in origin, a strong correlation exists between the dissociation energy (to ions) and the spectroscopic parameter r(e). By dissociating to the ionic limits, most of the differential correlation effects can be embedded in the accurate experimental electron affinities and ionization potentials.

Ab-initio calculation for cation vacancy formation energy in anti-fluorite structure

NASA Astrophysics Data System (ADS)

Saleel, V. P. Saleel Ahammad; Chitra, D.; Veluraja, K.; Eithiraj, R. D.

2018-04-01

Lithium oxide (Li2O) has been suggested as a suitable breeder blanket material for fusion reactors. Li+ vacancies are created by neutron irradiation, forming bulk defect complex whose extra character is experimentally unclear. We present a theoretical study of Li2O using density functional theory (DFT) with a plane-wave basis set. The generalized gradient approximation (GGA) and local-density approximation (LDA) were used for exchange and correlation. Here we address the total energy for defect free, cation defect, cation vacancy and vacancy formation energy in Li2O crystal in anti-fluorite structure.

Three-body approach to the K-d scattering length in particle basis

NASA Astrophysics Data System (ADS)

Bahaoui, A.; Fayard, C.; Mizutani, T.; Saghai, B.

2002-11-01

We report on the first calculation of the scattering length AK-d based on a relativistic three-body approach where the K¯N coupled channel two-body input amplitudes have been obtained with the chiral SU(3) constraint, but with isospin symmetry breaking effects taken into account. Results are compared with a recent calculation applying a similar set of two-body amplitudes, based on the fixed center approximation, and for which we find significant deviations from the three-body results. Effects of the deuteron D-wave component, pion-nucleon, and hyperon-nucleon interactions are also evaluated.

Basis sets for the calculation of core-electron binding energies

NASA Astrophysics Data System (ADS)

Hanson-Heine, Magnus W. D.; George, Michael W.; Besley, Nicholas A.

2018-05-01

Core-electron binding energies (CEBEs) computed within a Δ self-consistent field approach require large basis sets to achieve convergence with respect to the basis set limit. It is shown that supplementing a basis set with basis functions from the corresponding basis set for the element with the next highest nuclear charge (Z + 1) provides basis sets that give CEBEs close to the basis set limit. This simple procedure provides relatively small basis sets that are well suited for calculations where the description of a core-ionised state is important, such as time-dependent density functional theory calculations of X-ray emission spectroscopy.

Density-Functional Theory with Dispersion-Correcting Potentials for Methane: Bridging the Efficiency and Accuracy Gap between High-Level Wave Function and Classical Molecular Mechanics Methods.

PubMed

Torres, Edmanuel; DiLabio, Gino A

2013-08-13

Large clusters of noncovalently bonded molecules can only be efficiently modeled by classical mechanics simulations. One prominent challenge associated with this approach is obtaining force-field parameters that accurately describe noncovalent interactions. High-level correlated wave function methods, such as CCSD(T), are capable of correctly predicting noncovalent interactions, and are widely used to produce reference data. However, high-level correlated methods are generally too computationally costly to generate the critical reference data required for good force-field parameter development. In this work we present an approach to generate Lennard-Jones force-field parameters to accurately account for noncovalent interactions. We propose the use of a computational step that is intermediate to CCSD(T) and classical molecular mechanics, that can bridge the accuracy and computational efficiency gap between them, and demonstrate the efficacy of our approach with methane clusters. On the basis of CCSD(T)-level binding energy data for a small set of methane clusters, we develop methane-specific, atom-centered, dispersion-correcting potentials (DCPs) for use with the PBE0 density-functional and 6-31+G(d,p) basis sets. We then use the PBE0-DCP approach to compute a detailed map of the interaction forces associated with the removal of a single methane molecule from a cluster of eight methane molecules and use this map to optimize the Lennard-Jones parameters for methane. The quality of the binding energies obtained by the Lennard-Jones parameters we obtained is assessed on a set of methane clusters containing from 2 to 40 molecules. Our Lennard-Jones parameters, used in combination with the intramolecular parameters of the CHARMM force field, are found to closely reproduce the results of our dispersion-corrected density-functional calculations. The approach outlined can be used to develop Lennard-Jones parameters for any kind of molecular system.

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

Papajak, Ewa; Truhlar, Donald G.

We present sets of convergent, partially augmented basis set levels corresponding to subsets of the augmented “aug-cc-pV(n+d)Z” basis sets of Dunning and co-workers. We show that for many molecular properties a basis set fully augmented with diffuse functions is computationally expensive and almost always unnecessary. On the other hand, unaugmented cc-pV(n+d)Z basis sets are insufficient for many properties that require diffuse functions. Therefore, we propose using intermediate basis sets. We developed an efficient strategy for partial augmentation, and in this article, we test it and validate it. Sequentially deleting diffuse basis functions from the “aug” basis sets yields the “jul”,more » “jun”, “may”, “apr”, etc. basis sets. Tests of these basis sets for Møller-Plesset second-order perturbation theory (MP2) show the advantages of using these partially augmented basis sets and allow us to recommend which basis sets offer the best accuracy for a given number of basis functions for calculations on large systems. Similar truncations in the diffuse space can be performed for the aug-cc-pVxZ, aug-cc-pCVxZ, etc. basis sets.« less

Estimating the CCSD basis-set limit energy from small basis sets: basis-set extrapolations vs additivity schemes

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

Spackman, Peter R.; Karton, Amir, E-mail: amir.karton@uwa.edu.au

Coupled cluster calculations with all single and double excitations (CCSD) converge exceedingly slowly with the size of the one-particle basis set. We assess the performance of a number of approaches for obtaining CCSD correlation energies close to the complete basis-set limit in conjunction with relatively small DZ and TZ basis sets. These include global and system-dependent extrapolations based on the A + B/L{sup α} two-point extrapolation formula, and the well-known additivity approach that uses an MP2-based basis-set-correction term. We show that the basis set convergence rate can change dramatically between different systems(e.g.it is slower for molecules with polar bonds and/ormore » second-row elements). The system-dependent basis-set extrapolation scheme, in which unique basis-set extrapolation exponents for each system are obtained from lower-cost MP2 calculations, significantly accelerates the basis-set convergence relative to the global extrapolations. Nevertheless, we find that the simple MP2-based basis-set additivity scheme outperforms the extrapolation approaches. For example, the following root-mean-squared deviations are obtained for the 140 basis-set limit CCSD atomization energies in the W4-11 database: 9.1 (global extrapolation), 3.7 (system-dependent extrapolation), and 2.4 (additivity scheme) kJ mol{sup –1}. The CCSD energy in these approximations is obtained from basis sets of up to TZ quality and the latter two approaches require additional MP2 calculations with basis sets of up to QZ quality. We also assess the performance of the basis-set extrapolations and additivity schemes for a set of 20 basis-set limit CCSD atomization energies of larger molecules including amino acids, DNA/RNA bases, aromatic compounds, and platonic hydrocarbon cages. We obtain the following RMSDs for the above methods: 10.2 (global extrapolation), 5.7 (system-dependent extrapolation), and 2.9 (additivity scheme) kJ mol{sup –1}.« less

Estimating the CCSD basis-set limit energy from small basis sets: basis-set extrapolations vs additivity schemes

NASA Astrophysics Data System (ADS)

Spackman, Peter R.; Karton, Amir

2015-05-01

Coupled cluster calculations with all single and double excitations (CCSD) converge exceedingly slowly with the size of the one-particle basis set. We assess the performance of a number of approaches for obtaining CCSD correlation energies close to the complete basis-set limit in conjunction with relatively small DZ and TZ basis sets. These include global and system-dependent extrapolations based on the A + B/Lα two-point extrapolation formula, and the well-known additivity approach that uses an MP2-based basis-set-correction term. We show that the basis set convergence rate can change dramatically between different systems(e.g.it is slower for molecules with polar bonds and/or second-row elements). The system-dependent basis-set extrapolation scheme, in which unique basis-set extrapolation exponents for each system are obtained from lower-cost MP2 calculations, significantly accelerates the basis-set convergence relative to the global extrapolations. Nevertheless, we find that the simple MP2-based basis-set additivity scheme outperforms the extrapolation approaches. For example, the following root-mean-squared deviations are obtained for the 140 basis-set limit CCSD atomization energies in the W4-11 database: 9.1 (global extrapolation), 3.7 (system-dependent extrapolation), and 2.4 (additivity scheme) kJ mol-1. The CCSD energy in these approximations is obtained from basis sets of up to TZ quality and the latter two approaches require additional MP2 calculations with basis sets of up to QZ quality. We also assess the performance of the basis-set extrapolations and additivity schemes for a set of 20 basis-set limit CCSD atomization energies of larger molecules including amino acids, DNA/RNA bases, aromatic compounds, and platonic hydrocarbon cages. We obtain the following RMSDs for the above methods: 10.2 (global extrapolation), 5.7 (system-dependent extrapolation), and 2.9 (additivity scheme) kJ mol-1.

Protein-ligand interaction energies with dispersion corrected density functional theory and high-level wave function based methods.

PubMed

Antony, Jens; Grimme, Stefan; Liakos, Dimitrios G; Neese, Frank

2011-10-20

With dispersion-corrected density functional theory (DFT-D3) intermolecular interaction energies for a diverse set of noncovalently bound protein-ligand complexes from the Protein Data Bank are calculated. The focus is on major contacts occurring between the drug molecule and the binding site. Generalized gradient approximation (GGA), meta-GGA, and hybrid functionals are used. DFT-D3 interaction energies are benchmarked against the best available wave function based results that are provided by the estimated complete basis set (CBS) limit of the local pair natural orbital coupled-electron pair approximation (LPNO-CEPA/1) and compared to MP2 and semiempirical data. The size of the complexes and their interaction energies (ΔE(PL)) varies between 50 and 300 atoms and from -1 to -65 kcal/mol, respectively. Basis set effects are considered by applying extended sets of triple- to quadruple-ζ quality. Computed total ΔE(PL) values show a good correlation with the dispersion contribution despite the fact that the protein-ligand complexes contain many hydrogen bonds. It is concluded that an adequate, for example, asymptotically correct, treatment of dispersion interactions is necessary for the realistic modeling of protein-ligand binding. Inclusion of the dispersion correction drastically reduces the dependence of the computed interaction energies on the density functional compared to uncorrected DFT results. DFT-D3 methods provide results that are consistent with LPNO-CEPA/1 and MP2, the differences of about 1-2 kcal/mol on average (<5% of ΔE(PL)) being on the order of their accuracy, while dispersion-corrected semiempirical AM1 and PM3 approaches show a deviating behavior. The DFT-D3 results are found to depend insignificantly on the choice of the short-range damping model. We propose to use DFT-D3 as an essential ingredient in a QM/MM approach for advanced virtual screening approaches of protein-ligand interactions to be combined with similarly "first-principle" accounts for the estimation of solvation and entropic effects.

Full-dimensional quantum dynamics study on the mode-specific unimolecular dissociation reaction of HFCO

NASA Astrophysics Data System (ADS)

Yamamoto, Takeshi; Kato, Shigeki

2000-05-01

The mode specificity of the unimolecular reaction of HFCO is studied by six-dimensional quantum dynamics calculations. The energy and mode dependency of the dissociation rate is examined by propagating a number of wave packets with a small energy dispersion representing highly excited states with respect to a specific vibrational mode. The wave packets are generated by applying a set of filter operators onto a source vibrational state. All the information necessary for propagating the wave packets is obtained from a single propagation of the source state, thus allowing a significant decrease of computational effort. The relevant spectral peaks are assigned using the three-dimensional CH chromophore Hamiltonian. The resulting dissociation rate of the CH stretching excited state is in agreement with that obtained from a statistical theory, while the rates of the out-of-plane bending excited states are about one order of magnitude smaller than the statistical rates. A local-mode analysis also shows that the relaxation of the out-of-plane excitation proceeds very slowly within 3 ps. These results clearly indicate weak couplings of the out-of-plane bending excited states with other in-plane vibrational states, which is in qualitative agreement with experimental findings. From a computational point of view, a parallel supercomputer is utilized efficiently to handle an ultra large basis set of an order of 108, and 200 Gflops rate on average is achieved in the dynamics calculations.

Wave rotor demonstrator engine assessment

NASA Technical Reports Server (NTRS)

Snyder, Philip H.

1996-01-01

The objective of the program was to determine a wave rotor demonstrator engine concept using the Allison 250 series engine. The results of the NASA LERC wave rotor effort were used as a basis for the wave rotor design. A wave rotor topped gas turbine engine was identified which incorporates five basic requirements of a successful demonstrator engine. Predicted performance maps of the wave rotor cycle were used along with maps of existing gas turbine hardware in a design point study. The effects of wave rotor topping on the engine cycle and the subsequent need to rematch compressor and turbine sections in the topped engine were addressed. Comparison of performance of the resulting engine is made on the basis of wave rotor topped engine versus an appropriate baseline engine using common shaft compressor hardware. The topped engine design clearly demonstrates an impressive improvement in shaft horsepower (+11.4%) and SFC (-22%). Off design part power engine performance for the wave rotor topped engine was similarly improved including that at engine idle conditions. Operation of the engine at off design was closely examined with wave rotor operation at less than design burner outlet temperatures and rotor speeds. Challenges identified in the development of a demonstrator engine are discussed. A preliminary design was made of the demonstrator engine including wave rotor to engine transition ducts. Program cost and schedule for a wave rotor demonstrator engine fabrication and test program were developed.

Controls of multi-modal wave conditions in a complex coastal setting

USGS Publications Warehouse

Hegermiller, Christie; Rueda, Ana C.; Erikson, Li H.; Barnard, Patrick L.; Antolinez, J.A.A.; Mendez, Fernando J.

2017-01-01

Coastal hazards emerge from the combined effect of wave conditions and sea level anomalies associated with storms or low-frequency atmosphere-ocean oscillations. Rigorous characterization of wave climate is limited by the availability of spectral wave observations, the computational cost of dynamical simulations, and the ability to link wave-generating atmospheric patterns with coastal conditions. We present a hybrid statistical-dynamical approach to simulating nearshore wave climate in complex coastal settings, demonstrated in the Southern California Bight, where waves arriving from distant, disparate locations are refracted over complex bathymetry and shadowed by offshore islands. Contributions of wave families and large-scale atmospheric drivers to nearshore wave energy flux are analyzed. Results highlight the variability of influences controlling wave conditions along neighboring coastlines. The universal method demonstrated here can be applied to complex coastal settings worldwide, facilitating analysis of the effects of climate change on nearshore wave climate.

Controls of Multimodal Wave Conditions in a Complex Coastal Setting

NASA Astrophysics Data System (ADS)

Hegermiller, C. A.; Rueda, A.; Erikson, L. H.; Barnard, P. L.; Antolinez, J. A. A.; Mendez, F. J.

2017-12-01

Coastal hazards emerge from the combined effect of wave conditions and sea level anomalies associated with storms or low-frequency atmosphere-ocean oscillations. Rigorous characterization of wave climate is limited by the availability of spectral wave observations, the computational cost of dynamical simulations, and the ability to link wave-generating atmospheric patterns with coastal conditions. We present a hybrid statistical-dynamical approach to simulating nearshore wave climate in complex coastal settings, demonstrated in the Southern California Bight, where waves arriving from distant, disparate locations are refracted over complex bathymetry and shadowed by offshore islands. Contributions of wave families and large-scale atmospheric drivers to nearshore wave energy flux are analyzed. Results highlight the variability of influences controlling wave conditions along neighboring coastlines. The universal method demonstrated here can be applied to complex coastal settings worldwide, facilitating analysis of the effects of climate change on nearshore wave climate.

Nuclear magnetic resonance, vibrational spectroscopic studies, physico-chemical properties and computational calculations on (nitrophenyl) octahydroquinolindiones by DFT method.

PubMed

Pasha, M A; Siddekha, Aisha; Mishra, Soni; Azzam, Sadeq Hamood Saleh; Umapathy, S

2015-02-05

In the present study, 2'-nitrophenyloctahydroquinolinedione and its 3'-nitrophenyl isomer were synthesized and characterized by FT-IR, FT-Raman, (1)H NMR and (13)C NMR spectroscopy. The molecular geometry, vibrational frequencies, (1)H and (13)C NMR chemical shift values of the synthesized compounds in the ground state have been calculated by using the density functional theory (DFT) method with the 6-311++G (d,p) basis set and compared with the experimental data. The complete vibrational assignments of wave numbers were made on the basis of potential energy distribution using GAR2PED programme. Isotropic chemical shifts for (1)H and (13)C NMR were calculated using gauge-invariant atomic orbital (GIAO) method. The experimental vibrational frequencies, (1)H and (13)C NMR chemical shift values were found to be in good agreement with the theoretical values. On the basis of vibrational analysis, molecular electrostatic potential and the standard thermodynamic functions have been investigated. Copyright © 2014 Elsevier B.V. All rights reserved.

Photoinduced dynamics to photoluminescence in Ln3+ (Ln = Ce, Pr) doped β-NaYF4 nanocrystals computed in basis of non-collinear spin DFT with spin-orbit coupling

NASA Astrophysics Data System (ADS)

Han, Yulun; Vogel, Dayton J.; Inerbaev, Talgat M.; May, P. Stanley; Berry, Mary T.; Kilin, Dmitri S.

2018-03-01

In this work, non-collinear spin DFT + U approaches with spin-orbit coupling (SOC) are applied to Ln3+ doped β-NaYF4 (Ln = Ce, Pr) nanocrystals in Vienna ab initio Simulation Package taking into account unpaired spin configurations using the Perdew-Burke-Ernzerhof functional in a plane wave basis set. The calculated absorption spectra from non-collinear spin DFT + U approaches are compared with that from spin-polarised DFT + U approaches. The spectral difference indicates the importance of spin-flip transitions of Ln3+ ions. Suite of codes for nonadiabatic dynamics has been developed for 2-component spinor orbitals. On-the-fly nonadiabatic coupling calculations provide transition probabilities facilitated by nuclear motion. Relaxation rates of electrons and holes are calculated using Redfield theory in the reduced density matrix formalism cast in the basis of non-collinear spin DFT + U with SOC. The emission spectra are calculated using the time-integrated method along the excited state trajectories based on nonadiabatic couplings.

Identification of seismic anomalies caused by gas saturation on the basis of theoretical P and PS wavefield in the Carpathian Foredeep, SE Poland

NASA Astrophysics Data System (ADS)

Pietsch, Kaja; Marzec, Paweł; Kobylarski, Marcin; Danek, Tomasz; Leśniak, Andrzej; Tatarata, Artur; Gruszczyk, Edward

2007-06-01

The thin-layer build of the Carpathian Foredeep Miocene formations and large petrophysical parameter variation cause seismic images of gas-saturated zones to be ambiguous, and the location of prospection wells on the basis of anomalous seismic record is risky. A method that assists reservoir interpretation of standard recorded seismic profiles (P waves) can be a converted wave recording (PS waves). This paper presents the results of application of a multicomponent seismic survey for the reservoir interpretation over the Chałupki Dębniańskie gas deposit, carried out for the first time in Poland by Geofizyka Kraków Ltd. for the Polish Oil and Gas Company. Seismic modeling was applied as the basic research tool, using the SeisMod program based on the finite-difference solution of the acoustic wave equation and equations of motion. Seismogeological models for P waves were developed using Acoustic Logs; S-wave model (records only from part of the well) was developed on the basis of theoretical curves calculated by means of the Estymacja program calibrated with average S-velocities, calculated by correlation of recorded P and PS wavefields with 1D modeling. The conformity between theoretical and recorded wavefields makes it possible to apply the criteria established on the basis of modeling for reservoir interpretation. Direct hydrocarbon indicators (bright spots, phase change, time sag) unambiguously identify gas-prone layers within the ChD-2 prospect. A partial range of the indicators observed in the SW part of the studied profile (bright spot that covers a single, anticlinally bent seismic horizon) points to saturation of the horizon. The proposed location is confirmed by criteria determined for converted waves (continuous seismic horizons with constant, high amplitude) despite poorer agreement between theoretical and recorded wavefields.

REVIEWS OF TOPICAL PROBLEMS: Acceleration of cosmic rays by shock waves

NASA Astrophysics Data System (ADS)

Berezhko, E. G.; Krymskiĭ, G. F.

1988-01-01

Theoretical work on various processes by which shock waves accelerate cosmic rays is reviewed. The most efficient of these processes, Fermi acceleration, is singled out for special attention. A linear theory for this process is presented. The results found on the basis of nonlinear models of Fermi acceleration, which incorporate the modification of the structure caused by the accelerated particles, are reported. There is a discussion of various possibilities for explaining the generation of high-energy particles observed in interplanetary and interstellar space on the basis of a Fermi acceleration mechanism. The acceleration by shock waves from supernova explosions is discussed as a possible source of galactic cosmic rays. The most important unresolved questions in the theory of acceleration of charged particles by shock waves are pointed out.

The leap-frog effect of ring currents in benzene.

PubMed

Ligabue, Andrea; Soncini, Alessandro; Lazzeretti, Paolo

2002-03-06

Symmetry arguments show that the ring-current model proposed by Pauling, Lonsdale, and London to explain the enhanced diamagnetism of benzene is flawed by an intrinsic drawback. The minimal basis set of six atomic 2p orbitals taken into account to develop such a model is inherently insufficient to predict a paramagnetic contribution to the perpendicular component of magnetic susceptibility in planar ring systems such as benzene. Analogous considerations can be made for the hypothetical H(6) cyclic molecule. A model allowing for extended basis sets is necessary to rationalize the magnetism of aromatics. According to high-quality coupled Hartree-Fock calculations, the trajectories of the current density vector field induced by a magnetic field perpendicular to the skeletal plane of benzene in the pi electrons are noticeably different from those typical of a Larmor diamagnetic circulation, in that (i) significant deformation of the orbits from circular to hexagonal symmetry occurs, which is responsible for a paramagnetic contribution of pi electrons to the out-of-plane component of susceptibility, and (ii) a sizable component of the pi current density vector parallel to the inducing field is predicted. This causes a waving motion of pi electrons; streamlines are characterized by a "leap-frog effect".

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

Bazante, Alexandre P., E-mail: abazante@chem.ufl.edu; Bartlett, Rodney J.; Davidson, E. R.

The benzene radical anion is studied with ab initio coupled-cluster theory in large basis sets. Unlike the usual assumption, we find that, at the level of theory investigated, the minimum energy geometry is non-planar with tetrahedral distortion at two opposite carbon atoms. The anion is well known for its instability to auto-ionization which poses computational challenges to determine its properties. Despite the importance of the benzene radical anion, the considerable attention it has received in the literature so far has failed to address the details of its structure and shape-resonance character at a high level of theory. Here, we examinemore » the dynamic Jahn-Teller effect and its impact on the anion potential energy surface. We find that a minimum energy geometry of C{sub 2} symmetry is located below one D{sub 2h} stationary point on a C{sub 2h} pseudo-rotation surface. The applicability of standard wave function methods to an unbound anion is assessed with the stabilization method. The isotropic hyperfine splitting constants (A{sub iso}) are computed and compared to data obtained from experimental electron spin resonance experiments. Satisfactory agreement with experiment is obtained with coupled-cluster theory and large basis sets such as cc-pCVQZ.« less

Model of interaction in Smart Grid on the basis of multi-agent system

NASA Astrophysics Data System (ADS)

Engel, E. A.; Kovalev, I. V.; Engel, N. E.

2016-11-01

This paper presents model of interaction in Smart Grid on the basis of multi-agent system. The use of travelling waves in the multi-agent system describes the behavior of the Smart Grid from the local point, which is being the complement of the conventional approach. The simulation results show that the absorption of the wave in the distributed multi-agent systems is effectively simulated the interaction in Smart Grid.

Covariant harmonic oscillators: 1973 revisited

NASA Technical Reports Server (NTRS)

Noz, M. E.

1993-01-01

Using the relativistic harmonic oscillator, a physical basis is given to the phenomenological wave function of Yukawa which is covariant and normalizable. It is shown that this wave function can be interpreted in terms of the unitary irreducible representations of the Poincare group. The transformation properties of these covariant wave functions are also demonstrated.

Coordinated Ground-Based and AIM Satellite Measurements of Mesospheric and Stratospheric Waves over South America

NASA Astrophysics Data System (ADS)

Taylor, M. J.; Zhao, Y.; Pautet, P. D.; Carstens, J. N.; Pugmire, J. R.; Smith, S. M.; Liu, A. Z.; Vargas, F.; Swenson, G. R.; Randall, C. E.; Bailey, S. M.; Russell, J. M., III

2016-12-01

To date, the primary research goals of the Aeronomy of Ice in the Mesosphere (AIM) satellite have focussed on investigating the occurrence, properties and dynamics of high-latitude Polar Mesospheric Clouds (PMC). With the evolution of the AIM orbit beta angle the opportunity now exists to make measurements outside the PMC region covering mid-low and equatorial latitudes. As part of the extended AIM mission science program, the AIM platform in conjunction with auxiliary ground-based measurements will be used to better understand upper atmospheric dynamics and vertical coupling due to gravity waves. Over the next 2 years AIM will take advantage of a new imaging capability of the on-board large-field CIPS UV imager to capture new data on the characteristics and spatial extents of stratospheric gravity waves near the 50 km level and their variation with latitude and season. In this study we report on initial coordinated ground-based measurements with the Andes Lidar Observatory (ALO) at Cerro Pachon, Chile ( 30°S) and nearby El Leoncito Observatory, Argentina, high in the Andes Mountains, where regular remote-sensing measurements are made using meteor radar, mesospheric airglow imagers, temperature mappers and an Na wind-temperature lidar (on a campaign basis). First coordinated measurements were made during the winter period in June 2016. AIM daytime overpasses have been analysed to search for and characterize extensive stratospheric wave events, as well as long-lived "Mountain Waves" over South America. Subsequent night-time ground-based measurements have been used to quantify wave characteristics in the mesopause region ( 80-100 km) to investigate vertical coupling. These measurements are continuing and it is planned to extend the new AIM stratospheric gravity wave data set for similar studies from a number of well-instrumented ground sites around the world.

Systems and Methods for Implementing Bulk Metallic Glass-Based Strain Wave Gears and Strain Wave Gear Components

NASA Technical Reports Server (NTRS)

Hofmann, Douglas C. (Inventor); Wilcox, Brian (Inventor)

2016-01-01

Bulk metallic glass-based strain wave gears and strain wave gear components. In one embodiment, a strain wave gear includes: a wave generator; a flexspline that itself includes a first set of gear teeth; and a circular spline that itself includes a second set of gear teeth; where at least one of the wave generator, the flexspline, and the circular spline, includes a bulk metallic glass-based material.

The Seismic Tool-Kit (STK): An Open Source Software For Learning the Basis of Signal Processing and Seismology.

NASA Astrophysics Data System (ADS)

Reymond, D.

2016-12-01

We present an open source software project (GNU public license), named STK: Seismic Tool-Kit, that is dedicated mainly for learning signal processing and seismology. The STK project that started in 2007, is hosted by SourceForge.net, and count more than 20000 downloads at the date of writing.The STK project is composed of two main branches:First, a graphical interface dedicated to signal processing (in the SAC format (SAC_ASCII and SAC_BIN): where the signal can be plotted, zoomed, filtered, integrated, derivated, ... etc. (a large variety of IFR and FIR filter is proposed). The passage in the frequency domain via the Fourier transform is used to introduce the estimation of spectral density of the signal , with visualization of the Power Spectral Density (PSD) in linear or log scale, and also the evolutive time-frequency representation (or sonagram). The 3-components signals can be also processed for estimating their polarization properties, either for a given window, or either for evolutive windows along the time. This polarization analysis is useful for extracting the polarized noises, differentiating P waves, Rayleigh waves, Love waves, ... etc. Secondly, a panel of Utilities-Program are proposed for working in a terminal mode, with basic programs for computing azimuth and distance in spherical geometry, inter/auto-correlation, spectral density, time-frequency for an entire directory of signals, focal planes, and main components axis, radiation pattern of P waves, Polarization analysis of different waves (including noise), under/over-sampling the signals, cubic-spline smoothing, and linear/non linear regression analysis of data set. STK is developed in C/C++, mainly under Linux OS, and it has been also partially implemented under MS-Windows. STK has been used in some schools for viewing and plotting seismic records provided by IRIS, and it has been used as a practical support for teaching the basis of signal processing. Useful links:http://sourceforge.net/projects/seismic-toolkit/http://sourceforge.net/p/seismic-toolkit/wiki/browse_pages/

Characteristics of sediment resuspension in Lake Taihu, China: A wave flume study

NASA Astrophysics Data System (ADS)

Ding, Yanqing; Sun, Limin; Qin, Boqiang; Wu, Tingfeng; Shen, Xia; Wang, Yongping

2018-06-01

Lake Taihu is a typical shallow lake which frequently happens sediment resuspension induced by wind-induced waves. The experiments are carried on to simulate the wave disturbance processes in wave flume by setting a series of wave periods (1.2 s, 1.5 s, 1.8 s) and wave heights (2 cm, 10 cm). It aims to analyze the characteristics of sediment resuspension and the mechanisms of nutrients release and to evaluate the effects of sediment dredging on sediment resuspension and nutrients release in Lake Taihu. The results show that wave shear stress during 2 cm and 10 cm wave height processes ranges 0.018-0.023 N/m2 and 0.221-0.307 N/m2, respectively. Wave shear stress has no significant differences between wave periods. Wave height has much more effects on sediment resuspension. Wave height of 2 cm could induce total suspended solids (TSS) reaching up to 5.21 g/m2 and resuspension flux of sediment (M) up to 1.74 g/m2. TSS sharply increases to 30.33-52.41 g/m2 and M reached up to 48.94 g/m2 when wave height reaches to 10 cm. The disturbance depth under different sediment bulk weights ranges from 0.089 to 0.161 mm. Variation of suspended solids in 3 layers (1 cm, 5 cm, 20 cm above sediment interface) has no significant differences. Organic matter, TN and TP have positive relationship with SS. Organic matter is only accounted for 5.7%-7.3% of SS. The experiments under different sediment bulk densities (1.34 g/cm3, 1.47 g/cm3 and 1.59 g/cm3) find that TSS and M fall by 44.2% and 39.8% with sediment bulk density increasing, respectively. Total TN, DTN, TP and DTP decrease by 24.3%-33.6%. It indicates that sediment dredging could effectively reduce SS concentration and nutrient levels in water column. The researches provide a theoretical basis for sediment dredging to control the shore zone of Lake Taihu for lake management.

Feature Detection and Curve Fitting Using Fast Walsh Transforms for Shock Tracking: Applications

NASA Technical Reports Server (NTRS)

Gnoffo, Peter A.

2017-01-01

Walsh functions form an orthonormal basis set consisting of square waves. Square waves make the system well suited for detecting and representing functions with discontinuities. Given a uniform distribution of 2p cells on a one-dimensional element, it has been proven that the inner product of the Walsh Root function for group p with every polynomial of degree < or = (p - 1) across the element is identically zero. It has also been proven that the magnitude and location of a discontinuous jump, as represented by a Heaviside function, are explicitly identified by its Fast Walsh Transform (FWT) coefficients. These two proofs enable an algorithm that quickly provides a Weighted Least Squares fit to distributions across the element that include a discontinuity. The detection of a discontinuity enables analytic relations to locally describe its evolution and provide increased accuracy. Time accurate examples are provided for advection, Burgers equation, and Riemann problems (diaphragm burst) in closed tubes and de Laval nozzles. New algorithms to detect up to two C0 and/or C1 discontinuities within a single element are developed for application to the Riemann problem, in which a contact discontinuity and shock wave form after the diaphragm bursts.

Laser-induced damage of fused silica optics at 355 nm due to backward stimulated Brillouin scattering: experimental and theoretical results.

PubMed

Lamaignère, Laurent; Gaudfrin, Kévin; Donval, Thierry; Natoli, Jeanyves; Sajer, Jean-Michel; Penninckx, Denis; Courchinoux, Roger; Diaz, Romain

2018-04-30

Forward pump pulses with nanosecond duration are able to generate an acoustic wave via electrostriction through a few centimeters of bulk silica. Part of the incident energy is then scattered back on this sound wave, creating a backward Stokes pulse. This phenomenon known as stimulated Brillouin scattering (SBS) might induce first energy-loss, variable change of the temporal waveform depending on the location in the spatial profile making accurate metrology impossible, and moreover it might also initiate front surface damage making the optics unusable. Experiments performed on thick fused silica optics at 355 nm with single longitudinal mode pulses allowed us to detect, observe and quantify these backward pulses. Experimental results are first compared to theoretical calculations in order to strengthen our confidence in metrology. On this basis a phase-modulator has been implemented on the continuous-wave seeders of the lasers leading to pulses with a wide spectrum that suppress SBS and do not exhibit temporal overshoots that also reduce Kerr effects. The developed set-ups are used to check the reduction of the backward stimulated Brillouin scattering and they allow measuring with accuracy the rear surface damage of thick fused silica optics.

Probing electronic wave functions of sodium-doped clusters: Dyson orbitals, anisotropy parameters, and ionization cross-sections

DOE PAGES

Gunina, Anastasia O.; Krylov, Anna I.

2016-11-14

We apply high-level ab initio methods to describe the electronic structure of small clusters of ammonia and dimethylether (DME) doped with sodium, which provide a model for solvated electrons. We investigate the effect of the solvent and cluster size on the electronic states. We consider both energies and properties, with a focus on the shape of the electronic wave function and the related experimental observables such as photoelectron angular distributions. The central quantity in modeling photoionization experiments is the Dyson orbital, which describes the difference between the initial N-electron and final (N-1)-electron states of a system. Dyson orbitals enter themore » expression of the photoelectron matrix element, which determines total and partial photoionization cross-sections. We compute Dyson orbitals for the Na(NH3)n and Na(DME)m clusters using correlated wave functions (obtained with equation-of-motion coupled-cluster model for electron attachment with single and double substitutions) and compare them with more approximate Hartree-Fock and Kohn-Sham orbitals. As a result, we also analyze the effect of correlation and basis sets on the shapes of Dyson orbitals and the experimental observables.« less

First evidence of non-locality in real band-gap metamaterials: determining parameters in the relaxed micromorphic model

PubMed Central

Barbagallo, Gabriele; d’Agostino, Marco Valerio; Placidi, Luca; Neff, Patrizio

2016-01-01

In this paper, we propose the first estimate of some elastic parameters of the relaxed micromorphic model on the basis of real experiments of transmission of longitudinal plane waves across an interface separating a classical Cauchy material (steel plate) and a phononic crystal (steel plate with fluid-filled holes). A procedure is set up in order to identify the parameters of the relaxed micromorphic model by superimposing the experimentally based profile of the reflection coefficient (plotted as function of the wave-frequency) with the analogous profile obtained via numerical simulations. We determine five out of six constitutive parameters which are featured by the relaxed micromorphic model in the isotropic case, plus the determination of the micro-inertia parameter. The sixth elastic parameter, namely the Cosserat couple modulus μc, still remains undetermined, since experiments on transverse incident waves are not yet available. A fundamental result of this paper is the estimate of the non-locality intrinsically associated with the underlying microstructure of the metamaterial. We show that the characteristic length Lc measuring the non-locality of the phononic crystal is of the order of 13 of the diameter of its fluid-filled holes. PMID:27436984

First evidence of non-locality in real band-gap metamaterials: determining parameters in the relaxed micromorphic model.

PubMed

Madeo, Angela; Barbagallo, Gabriele; d'Agostino, Marco Valerio; Placidi, Luca; Neff, Patrizio

2016-06-01

In this paper, we propose the first estimate of some elastic parameters of the relaxed micromorphic model on the basis of real experiments of transmission of longitudinal plane waves across an interface separating a classical Cauchy material (steel plate) and a phononic crystal (steel plate with fluid-filled holes). A procedure is set up in order to identify the parameters of the relaxed micromorphic model by superimposing the experimentally based profile of the reflection coefficient (plotted as function of the wave-frequency) with the analogous profile obtained via numerical simulations. We determine five out of six constitutive parameters which are featured by the relaxed micromorphic model in the isotropic case, plus the determination of the micro-inertia parameter. The sixth elastic parameter, namely the Cosserat couple modulus μ c , still remains undetermined, since experiments on transverse incident waves are not yet available. A fundamental result of this paper is the estimate of the non-locality intrinsically associated with the underlying microstructure of the metamaterial. We show that the characteristic length L c measuring the non-locality of the phononic crystal is of the order of [Formula: see text] of the diameter of its fluid-filled holes.

Coherent states for the relativistic harmonic oscillator

NASA Technical Reports Server (NTRS)

Aldaya, Victor; Guerrero, J.

1995-01-01

Recently we have obtained, on the basis of a group approach to quantization, a Bargmann-Fock-like realization of the Relativistic Harmonic Oscillator as well as a generalized Bargmann transform relating fock wave functions and a set of relativistic Hermite polynomials. Nevertheless, the relativistic creation and annihilation operators satisfy typical relativistic commutation relations of the Lie product (vector-z, vector-z(sup dagger)) approximately equals Energy (an SL(2,R) algebra). Here we find higher-order polarization operators on the SL(2,R) group, providing canonical creation and annihilation operators satisfying the Lie product (vector-a, vector-a(sup dagger)) = identity vector 1, the eigenstates of which are 'true' coherent states.

Preclinical electrogastrography in experimental pigs

PubMed Central

Květina, Jaroslav; Varayil, Jithinraj Edakkanambeth; Ali, Shahzad Marghoob; Kuneš, Martin; Bureš, Jan; Tachecí, Ilja; Rejchrt, Stanislav; Kopáčová, Marcela

2010-01-01

Surface electrogastrography (EGG) is a non-invasive means of recording gastric myoelectric activity or slow waves from cutaneous leads placed over the stomach. This paper provides a comprehensive review of preclinical EGG. Our group recently set up and worked out the methods for EGG in experimental pigs. We gained our initial experience in the use of EGG in assessment of porcine gastric myoelectric activity after volume challenge and after intragastric administration of itopride and erythromycin. The mean dominant frequency in pigs is comparable with that found in humans. EGG in experimental pigs is feasible. Experimental EGG is an important basis for further preclinical projects in pharmacology and toxicology. PMID:21217873

Pair production in low-energy collisions of uranium nuclei beyond the monopole approximation

NASA Astrophysics Data System (ADS)

Maltsev, I. A.; Shabaev, V. M.; Tupitsyn, I. I.; Kozhedub, Y. S.; Plunien, G.; Stöhlker, Th.

2017-10-01

A method for calculation of electron-positron pair production in low-energy heavy-ion collisions beyond the monopole approximation is presented. The method is based on the numerical solving of the time-dependent Dirac equation with the full two-center potential. The one-electron wave functions are expanded in the finite basis set constructed on the two-dimensional spatial grid. Employing the developed approach the probabilities of bound-free pair production are calculated for collisions of bare uranium nuclei at the energy near the Coulomb barrier. The obtained results are compared with the corresponding values calculated in the monopole approximation.

Derivation and correction of the Tsu-Esaki tunneling current formula

NASA Astrophysics Data System (ADS)

Bandara, K. M. S. V.; Coon, D. D.

1989-07-01

The theoretical basis of the Tsu-Esaki tunneling current formula [Appl. Phys. Lett. 22, 562 (1973)] is examined in detail and corrections are found. The starting point is an independent particle picture with fully antisymmetrized N-electron wave functions. Unitarity is used to resolve an orthonormality issue raised in earlier work. A new set of mutually consistent equations is derived for bias voltage, tunneling current, and electron densities in the emitter and collector. Corrections include a previously noted kinematic factor and a modification of emitter and collector Fermi levels. The magnitude of the corrections is illustrated numerically for the case of a resonant tunneling current-voltage characteristic.

Correlation consistent basis sets for the atoms In–Xe

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

Mahler, Andrew; Wilson, Angela K., E-mail: akwilson@unt.edu

In this work, the correlation consistent family of Gaussian basis sets has been expanded to include all-electron basis sets for In–Xe. The methodology for developing these basis sets is described, and several examples of the performance and utility of the new sets have been provided. Dissociation energies and bond lengths for both homonuclear and heteronuclear diatomics demonstrate the systematic convergence behavior with respect to increasing basis set quality expected by the family of correlation consistent basis sets in describing molecular properties. Comparison with recently developed correlation consistent sets designed for use with the Douglas-Kroll Hamiltonian is provided.

A study on spectral energy for the end of the twentieth century the basis of the NCEP reanalysis-II

NASA Astrophysics Data System (ADS)

Aranha, A. F.; Veiga, J. A.; Yoshida, M. C.

2013-05-01

The energy cycle proposed by Lorenz (1955) is composed of the behavior of the average energy from the atmosphere and characteristics of atmospheric energy deviations from this average, respectively called basic state and perturbed state. However, it is possible to discretize the energy contained in the atmosphere disturbed state, decomposing the fields of the various disturbances or harmonics wave type, so as to measure and analyze the energy of these disorders according to their number or wavelength, this methodology described second Saltzman (1957). Therefore, in view of the spectral analysis as a methodological basis, this work aims to study the energy contained by the atmosphere in disturbed state. Considering the terms of power generation potential available for nth waves due to diabatic heating, represented by (G(n)), potential energy of nth wave (P(n)) and kinetic energy of nth wave (K(n)) and the conversion of energy between the energy nth kinetic and potential energy of waves nth waves given by (C(n)). The variables used in the calculation of the terms above are, temperature (T) orthogonal components of the wind (u, v, w) and geopotential height (G) from a data set from the National Center for Environmental Prediction (NCEP) considering daily shared values on a regular grid with a spatial resolution of 2.5° × 2.5°, distributed in 12 pressure levels (1000, 925, 850, 700, 600, 500, 400, 300, 250, 200, 150, 100 hPa ) for the 1970 to 1999 period. The results show that for kinetic energy of disturbance to nth wave, the amount of energy is somewhat dammed during for the first 10 wave numbers in this range are the planetary waves and waves. Observing this way, we can conclude that these waves are responsible for much of the kinetic energy in disturbed state. A characteristic and a difference in the distribution of energy between kinetic energy and potential energy disturbed total available to disturbance, is the derivative of the energy wavenumber presented by P(n) as a derivative smoother, showing that the cascade potential energy no great leaps in energy between wavenumbers 10 onwards. The term conversion in potential energy of the disturbed state P(n) into kinetic energy of disorders K(n) reorensented by C(n) reveals important features in the energy spectrum. According to the results, the seasonal climatology of C(n), we note that the potential energy of the disturbed state feeds both the planetary waves and intermediate waves as synoptic scale. However, the production of kinetic energy of the waves from the energy potential of the perturbed state is greater for wavelengths larger or smaller number of waves. Note also that this term varies widely throughout the seasons. Importantly, negative values of C(n) are likely to occur, which would represent the conversion of kinetic energy into potential energy of the waves of the basic state. The values of the term climatological power generation potential available to nth waves due to diabatic heating, represented by G(n). The results show that the wavelength ranges 1 to 15 are primarily given for converting potential energy into kinetic energy.

Excitation of high-frequency surface waves with long duration in the Valley of Mexico

NASA Astrophysics Data System (ADS)

Iida, Masahiro

1999-04-01

During the 1985 Michoacan earthquake (Ms = 8.1), large-amplitude seismograms with extremely long duration were recorded in the lake bed zone of Mexico City. We interpret high-frequency seismic wave fields in the three geotechnical zones (the hill, the transition, and the lake bed zones) in the Valley of Mexico on the basis of a systematic analysis for borehole strong motion recordings. We make identification of wave types for real seismograms. First, amplitude ratios between surface and underground seismograms indicate that predominant periods of the surface seismograms are largely controlled by the wave field incident into surficial layers in the Valley of Mexico. We interpret recorded surface waves as fundamental-mode Love waves excited in the Mexican Volcanic Belt by calculating theoretical amplification for different-scale structures. Second, according to a cross-correlation analysis, the hill and transition seismograms are mostly surface waves. In the lake bed zone, while early portions are noisy body waves, late portions are mostly surface waves. Third, using two kinds of surface arrays with different station intervals, we investigate high-frequency surface-wave propagation in the lake bed zone. The wave propagation is very complicated, depending upon the time section and the frequency band. Finally, on the basis of a statistical time series model with an information criterion, we separate S- and surface-wave portions from lake bed seismograms. Surface waves are dominant and are recognized even in the early time section. Thus high-frequency surface waves with long duration in the Valley of Mexico are excited by the Mexican Volcanic Belt.

Reconstruction of gastric slow wave from finger photoplethysmographic signal using radial basis function neural network.

PubMed

Mohamed Yacin, S; Srinivasa Chakravarthy, V; Manivannan, M

2011-11-01

Extraction of extra-cardiac information from photoplethysmography (PPG) signal is a challenging research problem with significant clinical applications. In this study, radial basis function neural network (RBFNN) is used to reconstruct the gastric myoelectric activity (GMA) slow wave from finger PPG signal. Finger PPG and GMA (measured using Electrogastrogram, EGG) signals were acquired simultaneously at the sampling rate of 100 Hz from ten healthy subjects. Discrete wavelet transform (DWT) was used to extract slow wave (0-0.1953 Hz) component from the finger PPG signal; this slow wave PPG was used to reconstruct EGG. A RBFNN is trained on signals obtained from six subjects in both fasting and postprandial conditions. The trained network is tested on data obtained from the remaining four subjects. In the earlier study, we have shown the presence of GMA information in finger PPG signal using DWT and cross-correlation method. In this study, we explicitly reconstruct gastric slow wave from finger PPG signal by the proposed RBFNN-based method. It was found that the network-reconstructed slow wave provided significantly higher (P < 0.0001) correlation (≥ 0.9) with the subject's EGG slow wave than the correlation obtained (≈0.7) between the PPG slow wave from DWT and the EEG slow wave. Our results showed that a simple finger PPG signal can be used to reconstruct gastric slow wave using RBFNN method.

Three- and four-body nonadditivities in nucleic acid tetramers: a CCSD(T) study.

PubMed

Pitonák, M; Neogrády, P; Hobza, P

2010-02-14

Three- and four-body nonadditivities in the uracil tetramer (in DNA-like geometry) and the GC step (in crystal geometry) were investigated at various levels of the wave-function theory: HF, MP2, MP3, L-CCD, CCSD and CCSD(T). All of the calculations were performed using the 6-31G**(0.25,0.15) basis set, whereas the HF, MP2 and the MP3 nonadditivities were, for the sake of comparison, also determined with the much larger aug-cc-pVDZ basis set. The HF and MP2 levels do not provide reliable values for many-body terms, making it necessary to go beyond the MP2 level. The benchmark CCSD(T) three- and four-body nonadditivities are reasonably well reproduced at the MP3 level, and almost quantitative agreement is obtained (fortuitously) either on the L-CCD level or as an average of the MP3 and the CCSD results. Reliable values of many-body terms (especially their higher-order correlation contributions) are obtained already when the rather small 6-31G**(0.25,0.15) basis set is used. The four-body term is much smaller when compared to the three-body terms, but it is definitely not negligible, e.g. in the case of the GC step it represents about 16% of all of the three- and four-body terms. While investigating the geometry dependence of many-body terms for the GG step at the MP3/6-31G**(0.25,0.15) level, we found that it is necessary to include at least three-body terms in the determination of optimal geometry parameters.

Third-order Douglas-Kroll Relativistic Coupled-Cluster Theory through Connected Single, Double, Triple, and Quadruple Substitutions: Applications to Diatomic and Triatomic Hydrides

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

Hirata, So; Yanai, Takeshi; De Jong, Wibe A.

Coupled-cluster methods including through and up to the connected single, double, triple, and quadruple substitutions (CCSD, CCSDT, and CCSDTQ) have been automatically derived and implemented for sequential and parallel executions for use in conjunction with a one-component third-order Douglas-Kroll (DK3) approximation for relativistic corrections. A combination of the converging electron-correlation methods, the accurate relativistic reference wave functions, and the use of systematic basis sets tailored to the relativistic approximation has been shown to predict the experimental singlet-triplet separations within 0.02 eV (0.5 kcal/mol) for five triatomic hydrides (CH2, NH2+, SiH2, PH2+, and AsH2+), the experimental bond lengths within 0.002 angstroms,more » rotational constants within 0.02 cm-1, vibration-rotation constants within 0.01 cm-1, centrifugal distortion constants within 2 %, harmonic vibration frequencies within 9 cm-1 (0.4 %), anharmonic vibrational constants within 2 cm-1, and dissociation energies within 0.03 eV (0.8 kcal/mol) for twenty diatomic hydrides (BH, CH, NH, OH, FH, AlH, SiH, PH, SH, ClH, GaH, GeH, AsH, SeH, BrH, InH, SnH, SbH, TeH, and IH) containing main-group elements across the second through fifth periods of the periodic table. In these calculations, spin-orbit effects on dissociation energies, which were assumed to be additive, were estimated from the measured spin-orbit coupling constants of atoms and diatomic molecules, and an electronic energy in the complete-basis-set, complete-electron-correlation limit has been extrapolated by the formula which was in turn based on the exponential-Gaussian extrapolation formula of the basis set dependence.« less

Evolution of a primary pulse in the granular dimers mounted on a linear elastic foundation: An analytical and numerical study.

PubMed

Ahsan, Zaid; Jayaprakash, K R

2016-10-01

In this exposition we consider the wave dynamics of a one-dimensional periodic granular dimer (diatomic) chain mounted on a damped and an undamped linear elastic foundation (otherwise called the on-site potential). It is very well known that periodic granular dimers support solitary wave propagation (similar to that in the homogeneous granular chains) for a specific discrete set of mass ratios. In this work we present the analytical investigation of the evolution of solitary waves and primary pulses in granular dimers when they are mounted on on-site potential with and without velocity proportional foundation damping. We invoke a methodology based on the multiple time-scale asymptotic analysis and partition the dynamics of the perturbed dimer chain into slow and fast components. The dynamics of the dimer chain in the limit of large mass mismatch (auxiliary chain) mounted on on-site potential and foundation damping is used as the basis for the analysis. A systematic analytical procedure is then developed for the slowly varying response of the beads and in estimating primary pulse amplitude evolution resulting in a nonlinear map relating the relative displacement amplitudes of two adjacent beads. The methodology is applicable for arbitrary mass ratios between the beads. We present several examples to demonstrate the efficacy of the proposed method. It is observed that the amplitude evolution predicted by the described methodology is in good agreement with the numerical simulation of the original system. This work forms a basis for further application of the considered methodology to weakly coupled granular dimers which finds practical relevance in designing shock mitigating granular layers.

A 3-D crustal and uppermost mantle model of the western US from receiver functions and surface wave dispersion derived from ambient noise and teleseismic earthquakes

NASA Astrophysics Data System (ADS)

Shen, W.; Schulte-Pelkum, V.; Ritzwoller, M. H.

2011-12-01

The joint inversion of surface wave dispersion and receiver functions was proven feasible on a station by station basis more than a decade ago. Joint application to a large number of stations across a broad region such as western US is more challenging, however, because of the different resolutions of the two methods. Improvements in resolution in surface wave studies derived from ambient noise and array-based methods applied to earthquake data now allow surface wave dispersion and receiver functions to be inverted simultaneously across much of the Earthscope/USArray Transportable Array (TA), and we have developed a Monte-Carlo procedure for this purpose. As a proof of concept we applied this procedure to a region containing 186 TA stations in the intermountain west, including a variety of tectonic settings such as the Colorado Plateau, the Basin and Range, the Rocky Mountains, and the Great Plains. This work has now been expanded to encompass all TA stations in the western US. Our approach includes three main components. (1) We enlarge the Earthscope Automated Receiver Survey (EARS) receiver function database by adding more events within a quality control procedure. A back-azimuth-independent receiver function and its associated uncertainties are constructed using a harmonic stripping algorithm. (2) Rayleigh wave dispersion curves are generated from the eikonal tomography applied to ambient noise cross-correlation data and Helmoholtz tomography applied to teleseismic surface wave data to yield dispersion maps from 8 sec to 80 sec period. (3) We apply a Metropolis Monte Carlo algorithm to invert for the average velocity structure beneath each station. Simple kriging is applied to interpolate to the discrete results into a continuous 3-D model. This method has now been applied to over 1,000 TA stations in the western US. We show that the receiver functions and surface wave dispersion data can be reconciled beneath more than 80% of the stations using a smooth parameterization of both crustal and uppermost mantle structure. After the inversion, a 3-D model for the crust and uppermost mantle to a depth of 150 km is constructed for this region. Compared with using surface wave data alone, uncertainty in crustal thickness is much lower and as a result, the lower crustal velocity is better constrained given a smaller depth-velocity trade-off. The new 3-D model including Moho depth with attendant uncertainties provides the basis for further analysis on radial anisotropy and geodynamics in the western US, and also forms a starting point for other seismological studies such as body wave tomography and receiver function CCP analysis.

Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory

NASA Astrophysics Data System (ADS)

Witte, Jonathon; Neaton, Jeffrey B.; Head-Gordon, Martin

2016-05-01

With the aim of systematically characterizing the convergence of common families of basis sets such that general recommendations for basis sets can be made, we have tested a wide variety of basis sets against complete-basis binding energies across the S22 set of intermolecular interactions—noncovalent interactions of small and medium-sized molecules consisting of first- and second-row atoms—with three distinct density functional approximations: SPW92, a form of local-density approximation; B3LYP, a global hybrid generalized gradient approximation; and B97M-V, a meta-generalized gradient approximation with nonlocal correlation. We have found that it is remarkably difficult to reach the basis set limit; for the methods and systems examined, the most complete basis is Jensen's pc-4. The Dunning correlation-consistent sequence of basis sets converges slowly relative to the Jensen sequence. The Karlsruhe basis sets are quite cost effective, particularly when a correction for basis set superposition error is applied: counterpoise-corrected def2-SVPD binding energies are better than corresponding energies computed in comparably sized Dunning and Jensen bases, and on par with uncorrected results in basis sets 3-4 times larger. These trends are exhibited regardless of the level of density functional approximation employed. A sense of the magnitude of the intrinsic incompleteness error of each basis set not only provides a foundation for guiding basis set choice in future studies but also facilitates quantitative comparison of existing studies on similar types of systems.

Quantitative molecular orbital energies within a G0W0 approximation

NASA Astrophysics Data System (ADS)

Sharifzadeh, S.; Tamblyn, I.; Doak, P.; Darancet, P. T.; Neaton, J. B.

2012-09-01

Using many-body perturbation theory within a G 0 W 0 approximation, with a plane wave basis set and using a starting point based on density functional theory within the generalized gradient approximation, we explore routes for computing the ionization potential (IP), electron affinity (EA), and fundamental gap of three gas-phase molecules — benzene, thiophene, and (1,4) diamino-benzene — and compare with experiments. We examine the dependence of the IP and fundamental gap on the number of unoccupied states used to represent the dielectric function and the self energy, as well as the dielectric function plane-wave cutoff. We find that with an effective completion strategy for approximating the unoccupied subspace, and a well converged dielectric function kinetic energy cutoff, the computed IPs and EAs are in excellent quantitative agreement with available experiment (within 0.2 eV), indicating that a one-shot G 0 W 0 approach can be very accurate for calculating addition/removal energies of small organic molecules.

Electrostatic turbulence in the earth's central plasma sheet produced by multiple-ring ion distributions

NASA Technical Reports Server (NTRS)

Huba, J. D.; Chen, J.; Anderson, R. R.

1992-01-01

Attention is given to a mechanism to generate a broad spectrum of electrostatic turbulence in the quiet time central plasma sheet (CPS) plasma. It is shown theoretically that multiple-ring ion distributions can generate short-wavelength (less than about 1), electrostatic turbulence with frequencies less than about kVj, where Vj is the velocity of the jth ring. On the basis of a set of parameters from measurements made in the CPS, it is found that electrostatic turbulence can be generated with wavenumbers in the range of 0.02 and 1.0, with real frequencies in the range of 0 and 10, and with linear growth rates greater than 0.01 over a broad range of angles relative to the magnetic field (5-90 deg). These theoretical results are compared with wave data from ISEE 1 using an ion distribution function exhibiting multiple-ring structures observed at the same time. The theoretical results in the linear regime are found to be consistent with the wave data.

Potential Energy Surface of the Chromium Dimer Re-re-revisited with Multiconfigurational Perturbation Theory.

PubMed

Vancoillie, Steven; Malmqvist, Per Åke; Veryazov, Valera

2016-04-12

The chromium dimer has long been a benchmark molecule to evaluate the performance of different computational methods ranging from density functional theory to wave function methods. Among the latter, multiconfigurational perturbation theory was shown to be able to reproduce the potential energy surface of the chromium dimer accurately. However, for modest active space sizes, it was later shown that different definitions of the zeroth-order Hamiltonian have a large impact on the results. In this work, we revisit the system for the third time with multiconfigurational perturbation theory, now in order to increase the active space of the reference wave function. This reduces the impact of the choice of zeroth-order Hamiltonian and improves the shape of the potential energy surface significantly. We conclude by comparing our results of the dissocation energy and vibrational spectrum to those obtained from several highly accurate multiconfigurational methods and experiment. For a meaningful comparison, we used the extrapolation to the complete basis set for all methods involved.

Radiation characteristics and implosion dynamics of Z-pinch dynamic hohlraums performed on PTS facility

NASA Astrophysics Data System (ADS)

Huang, Xian Bin; Ren, Xiao Dong; Dan, Jia Kun; Wang, Kun Lun; Xu, Qiang; Zhou, Shao Tong; Zhang, Si Qun; Cai, Hong Chun; Li, Jing; Wei, Bing; Ji, Ce; Feng, Shu Ping; Wang, Meng; Xie, Wei Ping; Deng, Jian Jun

2017-09-01

The preliminary experimental results of Z-pinch dynamic hohlraums conducted on the Primary Test Stand (PTS) facility are presented herein. Six different types of dynamic hohlraums were used in order to study the influence of load parameters on radiation characteristics and implosion dynamics, including dynamic hohlraums driven by single and nested arrays with different array parameters and different foams. The PTS facility can deliver a current of 6-8 MA in the peak current and 60-70 ns in the 10%-90% rising time to dynamic hohlraum loads. A set of diagnostics monitor the implosion dynamics of plasmas, the evolution of shock waves in the foam and the axial/radial X-ray radiation, giving the key parameters characterizing the features of dynamic hohlraums, such as the trajectory and related velocity of shock waves, radiation temperature, and so on. The experimental results presented here put our future study on Z-pinch dynamic hohlraums on the PTS facility on a firm basis.

Polarization ellipse and Stokes parameters in geometric algebra.

PubMed

Santos, Adler G; Sugon, Quirino M; McNamara, Daniel J

2012-01-01

In this paper, we use geometric algebra to describe the polarization ellipse and Stokes parameters. We show that a solution to Maxwell's equation is a product of a complex basis vector in Jackson and a linear combination of plane wave functions. We convert both the amplitudes and the wave function arguments from complex scalars to complex vectors. This conversion allows us to separate the electric field vector and the imaginary magnetic field vector, because exponentials of imaginary scalars convert vectors to imaginary vectors and vice versa, while exponentials of imaginary vectors only rotate the vector or imaginary vector they are multiplied to. We convert this expression for polarized light into two other representations: the Cartesian representation and the rotated ellipse representation. We compute the conversion relations among the representation parameters and their corresponding Stokes parameters. And finally, we propose a set of geometric relations between the electric and magnetic fields that satisfy an equation similar to the Poincaré sphere equation.

Donders is dead: cortical traveling waves and the limits of mental chronometry in cognitive neuroscience.

PubMed

Alexander, David M; Trengove, Chris; van Leeuwen, Cees

2015-11-01

An assumption nearly all researchers in cognitive neuroscience tacitly adhere to is that of space-time separability. Historically, it forms the basis of Donders' difference method, and to date, it underwrites all difference imaging and trial-averaging of cortical activity, including the customary techniques for analyzing fMRI and EEG/MEG data. We describe the assumption and how it licenses common methods in cognitive neuroscience; in particular, we show how it plays out in signal differencing and averaging, and how it misleads us into seeing the brain as a set of static activity sources. In fact, rather than being static, the domains of cortical activity change from moment to moment: Recent research has suggested the importance of traveling waves of activation in the cortex. Traveling waves have been described at a range of different spatial scales in the cortex; they explain a large proportion of the variance in phase measurements of EEG, MEG and ECoG, and are important for understanding cortical function. Critically, traveling waves are not space-time separable. Their prominence suggests that the correct frame of reference for analyzing cortical activity is the dynamical trajectory of the system, rather than the time and space coordinates of measurements. We illustrate what the failure of space-time separability implies for cortical activation, and what consequences this should have for cognitive neuroscience.

Self-propulsion of a planar electric or magnetic microbot immersed in a polar viscous fluid

NASA Astrophysics Data System (ADS)

Felderhof, B. U.

2011-05-01

A planar sheet immersed in an electrically polar liquid like water can propel itself by means of a plane wave charge density propagating in the sheet. The corresponding running electric wave polarizes the fluid and causes an electrical torque density to act on the fluid. The sheet is convected by the fluid motion resulting from the conversion of rotational particle motion, generated by the torque density, into translational fluid motion by the mechanism of friction and spin diffusion. Similarly, a planar sheet immersed in a magnetic ferrofluid can propel itself by means of a plane wave current density in the sheet and the torque density acting on the fluid corresponding to the running wave magnetic field and magnetization. The effect is studied on the basis of the micropolar fluid equations of motion and Maxwell’s equations of electrostatics or magnetostatics, respectively. An analytic expression is derived for the velocity of the sheet by perturbation theory to second order in powers of the amplitude of the driving charge or current density. Under the assumption that the equilibrium magnetic equation of state may be used in linearized form and that higher harmonics than the first may be neglected, a set of self-consistent integral equations is derived which can be solved numerically by iteration. In typical situations the second-order perturbation theory turns out to be quite accurate.

Third International Kharkov Symposium "Physics and Engineering of Millimeter and Submillimeter Waves" MSMW󈨦 Symposium Proceedings, Volume 1,

DTIC Science & Technology

1998-09-01

potential of the surface wave electromagnetic field; ea is the unit of the polarization vectors : ex = ela. = e2x= (qx/\\q\\)\\/L\\q\\/(ei + e0), ely... polarization basis of the incident wave: EB°=eB^(/kr), (1) where e„ is the cyclic unit vector , n = ±1, k is the wave vector . The equation describing...rectangular grid. From the direction determined by wave vector k0, the plane electromagnetic wave of linear polarization incidents onto the array. It

A non-parametric method for automatic determination of P-wave and S-wave arrival times: application to local micro earthquakes

NASA Astrophysics Data System (ADS)

Rawles, Christopher; Thurber, Clifford

2015-08-01

We present a simple, fast, and robust method for automatic detection of P- and S-wave arrivals using a nearest neighbours-based approach. The nearest neighbour algorithm is one of the most popular time-series classification methods in the data mining community and has been applied to time-series problems in many different domains. Specifically, our method is based on the non-parametric time-series classification method developed by Nikolov. Instead of building a model by estimating parameters from the data, the method uses the data itself to define the model. Potential phase arrivals are identified based on their similarity to a set of reference data consisting of positive and negative sets, where the positive set contains examples of analyst identified P- or S-wave onsets and the negative set contains examples that do not contain P waves or S waves. Similarity is defined as the square of the Euclidean distance between vectors representing the scaled absolute values of the amplitudes of the observed signal and a given reference example in time windows of the same length. For both P waves and S waves, a single pass is done through the bandpassed data, producing a score function defined as the ratio of the sum of similarity to positive examples over the sum of similarity to negative examples for each window. A phase arrival is chosen as the centre position of the window that maximizes the score function. The method is tested on two local earthquake data sets, consisting of 98 known events from the Parkfield region in central California and 32 known events from the Alpine Fault region on the South Island of New Zealand. For P-wave picks, using a reference set containing two picks from the Parkfield data set, 98 per cent of Parkfield and 94 per cent of Alpine Fault picks are determined within 0.1 s of the analyst pick. For S-wave picks, 94 per cent and 91 per cent of picks are determined within 0.2 s of the analyst picks for the Parkfield and Alpine Fault data set, respectively. For the Parkfield data set, our method picks 3520 P-wave picks and 3577 S-wave picks out of 4232 station-event pairs. For the Alpine Fault data set, the method picks 282 P-wave picks and 311 S-wave picks out of a total of 344 station-event pairs. For our testing, we note that the vast majority of station-event pairs have analyst picks, although some analyst picks are excluded based on an accuracy assessment. Finally, our tests suggest that the method is portable, allowing the use of a reference set from one region on data from a different region using relatively few reference picks.

A relativistically interacting exactly solvable multi-time model for two massless Dirac particles in 1 + 1 dimensions

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

Lienert, Matthias, E-mail: lienert@math.lmu.de

2015-04-15

The question how to Lorentz transform an N-particle wave function naturally leads to the concept of a so-called multi-time wave function, i.e., a map from (space-time){sup N} to a spin space. This concept was originally proposed by Dirac as the basis of relativistic quantum mechanics. In such a view, interaction potentials are mathematically inconsistent. This fact motivates the search for new mechanisms for relativistic interactions. In this paper, we explore the idea that relativistic interaction can be described by boundary conditions on the set of coincidence points of two particles in space-time. This extends ideas from zero-range physics to amore » relativistic setting. We illustrate the idea at the simplest model which still possesses essential physical properties like Lorentz invariance and a positive definite density: two-time equations for massless Dirac particles in 1 + 1 dimensions. In order to deal with a spatio-temporally non-trivial domain, a necessity in the multi-time picture, we develop a new method to prove existence and uniqueness of classical solutions: a generalized version of the method of characteristics. Both mathematical and physical considerations are combined to precisely formulate and answer the questions of probability conservation, Lorentz invariance, interaction, and antisymmetry.« less

Steerable Principal Components for Space-Frequency Localized Images*

PubMed Central

Landa, Boris; Shkolnisky, Yoel

2017-01-01

As modern scientific image datasets typically consist of a large number of images of high resolution, devising methods for their accurate and efficient processing is a central research task. In this paper, we consider the problem of obtaining the steerable principal components of a dataset, a procedure termed “steerable PCA” (steerable principal component analysis). The output of the procedure is the set of orthonormal basis functions which best approximate the images in the dataset and all of their planar rotations. To derive such basis functions, we first expand the images in an appropriate basis, for which the steerable PCA reduces to the eigen-decomposition of a block-diagonal matrix. If we assume that the images are well localized in space and frequency, then such an appropriate basis is the prolate spheroidal wave functions (PSWFs). We derive a fast method for computing the PSWFs expansion coefficients from the images' equally spaced samples, via a specialized quadrature integration scheme, and show that the number of required quadrature nodes is similar to the number of pixels in each image. We then establish that our PSWF-based steerable PCA is both faster and more accurate then existing methods, and more importantly, provides us with rigorous error bounds on the entire procedure. PMID:29081879

Seniority number description of potential energy surfaces: Symmetric dissociation of water, N{sub 2}, C{sub 2}, and Be{sub 2}

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

Bytautas, Laimutis; Scuseria, Gustavo E.; Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah 21589

2015-09-07

The present study further explores the concept of the seniority number (Ω) by examining different configuration interaction (CI) truncation strategies in generating compact wave functions in a systematic way. While the role of Ω in addressing static (strong) correlation problem has been addressed in numerous previous studies, the usefulness of seniority number in describing weak (dynamic) correlation has not been investigated in a systematic way. Thus, the overall objective in the present work is to investigate the role of Ω in addressing also dynamic electron correlation in addition to the static correlation. Two systematic CI truncation strategies are compared beyondmore » minimal basis sets and full valence active spaces. One approach is based on the seniority number (defined as the total number of singly occupied orbitals in a determinant) and another is based on an excitation-level limitation. In addition, molecular orbitals are energy-optimized using multiconfigurational-self-consistent-field procedure for all these wave functions. The test cases include the symmetric dissociation of water (6-31G), N{sub 2} (6-31G), C{sub 2} (6-31G), and Be{sub 2} (cc-pVTZ). We find that the potential energy profile for H{sub 2}O dissociation can be reasonably well described using only the Ω = 0 sector of the CI wave function. For the Be{sub 2} case, we show that the full CI potential energy curve (cc-pVTZ) is almost exactly reproduced using either Ω-based (including configurations having up to Ω = 2 in the virtual-orbital-space) or excitation-based (up to single-plus-double-substitutions) selection methods, both out of a full-valence-reference function. Finally, in dissociation cases of N{sub 2} and C{sub 2}, we shall also consider novel hybrid wave functions obtained by a union of a set of CI configurations representing the full valence space and a set of CI configurations where seniority-number restriction is imposed for a complete set (full-valence-space and virtual) of correlated molecular orbitals, simultaneously. We discuss the usefulness of the seniority number concept in addressing both static and dynamic electron correlation problems along dissociation paths.« less

The quantum dynamics of electronically nonadiabatic chemical reactions

NASA Technical Reports Server (NTRS)

Truhlar, Donald G.

1993-01-01

Considerable progress was achieved on the quantum mechanical treatment of electronically nonadiabatic collisions involving energy transfer and chemical reaction in the collision of an electronically excited atom with a molecule. In the first step, a new diabatic representation for the coupled potential energy surfaces was created. A two-state diabatic representation was developed which was designed to realistically reproduce the two lowest adiabatic states of the valence bond model and also to have the following three desirable features: (1) it is more economical to evaluate; (2) it is more portable; and (3) all spline fits are replaced by analytic functions. The new representation consists of a set of two coupled diabatic potential energy surfaces plus a coupling surface. It is suitable for dynamics calculations on both the electronic quenching and reaction processes in collisions of Na(3p2p) with H2. The new two-state representation was obtained by a three-step process from a modified eight-state diatomics-in-molecules (DIM) representation of Blais. The second step required the development of new dynamical methods. A formalism was developed for treating reactions with very general basis functions including electronically excited states. Our formalism is based on the generalized Newton, scattered wave, and outgoing wave variational principles that were used previously for reactive collisions on a single potential energy surface, and it incorporates three new features: (1) the basis functions include electronic degrees of freedom, as required to treat reactions involving electronic excitation and two or more coupled potential energy surfaces; (2) the primitive electronic basis is assumed to be diabatic, and it is not assumed that it diagonalizes the electronic Hamiltonian even asymptotically; and (3) contracted basis functions for vibrational-rotational-orbital degrees of freedom are included in a very general way, similar to previous prescriptions for locally adiabatic functions in various quantum scattering algorithms.

Correlated wave functions for three-particle systems with Coulomb interaction - The muonic helium atom

NASA Technical Reports Server (NTRS)

Huang, K.-N.

1977-01-01

A computational procedure for calculating correlated wave functions is proposed for three-particle systems interacting through Coulomb forces. Calculations are carried out for the muonic helium atom. Variational wave functions which explicitly contain interparticle coordinates are presented for the ground and excited states. General Hylleraas-type trial functions are used as the basis for the correlated wave functions. Excited-state energies of the muonic helium atom computed from 1- and 35-term wave functions are listed for four states.

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

Witte, Jonathon; Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720; Neaton, Jeffrey B.

With the aim of systematically characterizing the convergence of common families of basis sets such that general recommendations for basis sets can be made, we have tested a wide variety of basis sets against complete-basis binding energies across the S22 set of intermolecular interactions—noncovalent interactions of small and medium-sized molecules consisting of first- and second-row atoms—with three distinct density functional approximations: SPW92, a form of local-density approximation; B3LYP, a global hybrid generalized gradient approximation; and B97M-V, a meta-generalized gradient approximation with nonlocal correlation. We have found that it is remarkably difficult to reach the basis set limit; for the methodsmore » and systems examined, the most complete basis is Jensen’s pc-4. The Dunning correlation-consistent sequence of basis sets converges slowly relative to the Jensen sequence. The Karlsruhe basis sets are quite cost effective, particularly when a correction for basis set superposition error is applied: counterpoise-corrected def2-SVPD binding energies are better than corresponding energies computed in comparably sized Dunning and Jensen bases, and on par with uncorrected results in basis sets 3-4 times larger. These trends are exhibited regardless of the level of density functional approximation employed. A sense of the magnitude of the intrinsic incompleteness error of each basis set not only provides a foundation for guiding basis set choice in future studies but also facilitates quantitative comparison of existing studies on similar types of systems.« less

Swell-generated Set-up and Infragravity Wave Propagation Over a Fringing Coral Reef: Implications for Wave-driven Inundation of Atoll Islands

NASA Astrophysics Data System (ADS)

Cheriton, O. M.; Storlazzi, C. D.; Rosenberger, K. J.; Quataert, E.; van Dongeren, A.

2014-12-01

The Republic of the Marshall Islands is comprised of 1156 islands on 29 low-lying atolls with a mean elevation of 2 m that are susceptible to sea-level rise and often subjected to overwash during large wave events. A 6-month deployment of wave and tide gauges across two shore-normal sections of north-facing coral reef on the Roi-Namur Island on Kwajalein Atoll was conducted during 2013-2014 to quantify wave dynamics and wave-driven water levels on the fringing coral reef. Wave heights and periods on the reef flat were strongly correlated to the water levels. On the fore reef, the majority of wave energy was concentrated in the incident band (5-25 s); due to breaking at the reef crest, however, the wave energy over the reef flat was dominated by infragravity-band (25-250 s) motions. Two large wave events with heights of 6-8 m at 15 s over the fore reef were observed. During these events, infragravity-band wave heights exceeded the incident band wave heights and approximately 1.0 m of set-up was established over the innermost reef flat. This set-up enabled the propagation of large waves across the reef flat, reaching maximum heights of nearly 2 m on the innermost reef flat adjacent to the toe of the beach. XBEACH models of the instrument transects were able to replicate the incident waves, infragravity waves, and wave-driven set-up across the reef when the hydrodynamic roughness of the reef was correctly parameterized. These events led to more than 3 m of wave-driven run-up and inundation of the island that drove substantial morphological change to the beach face.

Optimal electrocardiographic limb lead set for rapid emphysema screening

PubMed Central

Bajaj, Rishi; Chhabra, Lovely; Basheer, Zainab; Spodick, David H

2013-01-01

Background Pulmonary emphysema of any etiology has been shown to be strongly and quasidiagnostically associated with a vertical frontal P wave axis. A vertical P wave axis (>60 degrees) during sinus rhythm can be easily determined by a P wave in lead III greater than the P wave in lead I (bipolar lead set) or a dominantly negative P wave in aVL (unipolar lead set). The purpose of this investigation was to determine which set of limb leads may be better for identifying the vertical P vector of emphysema in adults. Methods Unselected consecutive electrocardiograms from 100 patients with a diagnosis of emphysema were analyzed to determine the P wave axis. Patients aged younger than 45 years, those not in sinus rhythm, and those with poor quality tracings were excluded. The electrocardiographic data were divided into three categories depending on the frontal P wave axis, ie, >60 degrees, 60 degrees, or <60 degrees, by each criterion (P amplitude lead III > lead I and a negative P wave in aVL). Results Sixty-six percent of patients had a P wave axis > 60 degrees based on aVL, and 88% of patients had a P wave axis > 60 degrees based on the P wave in lead III being greater than in lead I. Conclusion A P wave in lead III greater than that in lead I is a more sensitive marker than a negative P wave in aVL for diagnosing emphysema and is recommended for rapid routine screening. PMID:23378754

Multiyear On-orbit Calibration and Performance of Terra MODIS Thermal Emissive Bands

NASA Technical Reports Server (NTRS)

Xiong, Xiaoxiong; Chiang, Kwo-Fu; Wu, Aisheng; Barnes, William; Guenther, Bruce; Salomonson, Vincent

2007-01-01

Since launch in December 1999, Terra MODIS has been making continuous Earth observations for more than seven years. It has produced a broad range of land, ocean, and atmospheric science data products for improvements in studies of global climate and environmental change. Among its 36 spectral bands, there are 20 reflective solar bands (RSB) and 16 thermal emissive bands (TEB). MODIS thermal emissive bands cover the mid-wave infrared (MWIR) and long-wave infrared (LWIR) spectral regions with wavelengths from 3.7 to 14.4pm. They are calibrated on-orbit using an on-board blackbody (BB) with its temperature measured by a set of thermistors on a scan-by-scan basis. This paper will provide a brief overview of MODIS TEB calibration and characterization methodologies and illustrate on-board BB functions and TEB performance over more than seven years of on-orbit operation and calibration. Discussions will be focused on TEB detector short-term stability and noise characterization, and changes in long-term response (or system gain). Results show that Terra MODIS BB operation has been extremely stable since launch. When operated at its nominal controlled temperature of 290K, the BB temperature variation is typically less than +0.30mK on a scan-by-scan basis and there has been no time-dependent temperature drift. In addition to excellent short-term stability, most TEB detectors continue to meet or exceed their specified noise characterization requirements, thus enabling calibration accuracy and science data product quality to be maintained. Excluding the noisy detectors identified pre-launch and those that occurred post-launch, the changes in TEB responses have been less than 0.7% on an annual basis. The optical leak corrections applied to bands 32-36 have been effective and stable over the entire mission

Accuracy of Lagrange-sinc functions as a basis set for electronic structure calculations of atoms and molecules

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

Choi, Sunghwan; Hong, Kwangwoo; Kim, Jaewook

2015-03-07

We developed a self-consistent field program based on Kohn-Sham density functional theory using Lagrange-sinc functions as a basis set and examined its numerical accuracy for atoms and molecules through comparison with the results of Gaussian basis sets. The result of the Kohn-Sham inversion formula from the Lagrange-sinc basis set manifests that the pseudopotential method is essential for cost-effective calculations. The Lagrange-sinc basis set shows faster convergence of the kinetic and correlation energies of benzene as its size increases than the finite difference method does, though both share the same uniform grid. Using a scaling factor smaller than or equal tomore » 0.226 bohr and pseudopotentials with nonlinear core correction, its accuracy for the atomization energies of the G2-1 set is comparable to all-electron complete basis set limits (mean absolute deviation ≤1 kcal/mol). The same basis set also shows small mean absolute deviations in the ionization energies, electron affinities, and static polarizabilities of atoms in the G2-1 set. In particular, the Lagrange-sinc basis set shows high accuracy with rapid convergence in describing density or orbital changes by an external electric field. Moreover, the Lagrange-sinc basis set can readily improve its accuracy toward a complete basis set limit by simply decreasing the scaling factor regardless of systems.« less

A T Matrix Method Based upon Scalar Basis Functions

NASA Technical Reports Server (NTRS)

Mackowski, D.W.; Kahnert, F. M.; Mishchenko, Michael I.

2013-01-01

A surface integral formulation is developed for the T matrix of a homogenous and isotropic particle of arbitrary shape, which employs scalar basis functions represented by the translation matrix elements of the vector spherical wave functions. The formulation begins with the volume integral equation for scattering by the particle, which is transformed so that the vector and dyadic components in the equation are replaced with associated dipole and multipole level scalar harmonic wave functions. The approach leads to a volume integral formulation for the T matrix, which can be extended, by use of Green's identities, to the surface integral formulation. The result is shown to be equivalent to the traditional surface integral formulas based on the VSWF basis.

Method for Manufacturing Bulk Metallic Glass-Based Strain Wave Gear Components

NASA Technical Reports Server (NTRS)

Hofmann, Douglas C. (Inventor); Wilcox, Brian H. (Inventor)

2017-01-01

Systems and methods in accordance with embodiments of the invention implement bulk metallic glass-based strain wave gears and strain wave gear components. In one embodiment, a method of fabricating a strain wave gear includes: shaping a BMG-based material using a mold in conjunction with one of a thermoplastic forming technique and a casting technique; where the BMG-based material is shaped into one of: a wave generator plug, an inner race, an outer race, a rolling element, a flexspline, a flexspline without a set of gear teeth, a circular spline, a circular spline without a set of gear teeth, a set of gear teeth to be incorporated within a flexspline, and a set of gear teeth to be incorporated within a circular spline.

Exploitation of SAR data for measurement of ocean currents and wave velocities

NASA Technical Reports Server (NTRS)

Shuchman, R. A.; Lyzenga, D. R.; Klooster, A., Jr.

1981-01-01

Methods of extracting information on ocean currents and wave orbital velocities from SAR data by an analysis of the Doppler frequency content of the data are discussed. The theory and data analysis methods are discussed, and results are presented for both aircraft and satellite (SEASAT) data sets. A method of measuring the phase velocity of a gravity wave field is also described. This method uses the shift in position of the wave crests on two images generated from the same data set using two separate Doppler bands. Results of the current measurements are pesented for 11 aircraft data sets and 4 SEASAT data sets.

Accurate Methods for Large Molecular Systems (Preprint)

DTIC Science & Technology

2009-01-06

tensor, EFP calculations are basis set dependent. The smallest recommended basis set is 6- 31++G( d , p )52 The dependence of the computational cost of...and second order perturbation theory (MP2) levels with the 6-31G( d , p ) basis set. Additional SFM tests are presented for a small set of alpha...helices using the 6-31++G( d , p ) basis set. The larger 6-311++G(3df,2p) basis set is employed for creating all EFPs used for non- bonded interactions, since

Approaching the theoretical limit in periodic local MP2 calculations with atomic-orbital basis sets: the case of LiH.

PubMed

Usvyat, Denis; Civalleri, Bartolomeo; Maschio, Lorenzo; Dovesi, Roberto; Pisani, Cesare; Schütz, Martin

2011-06-07

The atomic orbital basis set limit is approached in periodic correlated calculations for solid LiH. The valence correlation energy is evaluated at the level of the local periodic second order Møller-Plesset perturbation theory (MP2), using basis sets of progressively increasing size, and also employing "bond"-centered basis functions in addition to the standard atom-centered ones. Extended basis sets, which contain linear dependencies, are processed only at the MP2 stage via a dual basis set scheme. The local approximation (domain) error has been consistently eliminated by expanding the orbital excitation domains. As a final result, it is demonstrated that the complete basis set limit can be reached for both HF and local MP2 periodic calculations, and a general scheme is outlined for the definition of high-quality atomic-orbital basis sets for solids. © 2011 American Institute of Physics

An expanded calibration study of the explicitly correlated CCSD(T)-F12b method using large basis set standard CCSD(T) atomization energies.

PubMed

Feller, David; Peterson, Kirk A

2013-08-28

The effectiveness of the recently developed, explicitly correlated coupled cluster method CCSD(T)-F12b is examined in terms of its ability to reproduce atomization energies derived from complete basis set extrapolations of standard CCSD(T). Most of the standard method findings were obtained with aug-cc-pV7Z or aug-cc-pV8Z basis sets. For a few homonuclear diatomic molecules it was possible to push the basis set to the aug-cc-pV9Z level. F12b calculations were performed with the cc-pVnZ-F12 (n = D, T, Q) basis set sequence and were also extrapolated to the basis set limit using a Schwenke-style, parameterized formula. A systematic bias was observed in the F12b method with the (VTZ-F12/VQZ-F12) basis set combination. This bias resulted in the underestimation of reference values associated with small molecules (valence correlation energies <0.5 E(h)) and an even larger overestimation of atomization energies for bigger systems. Consequently, caution should be exercised in the use of F12b for high accuracy studies. Root mean square and mean absolute deviation error metrics for this basis set combination were comparable to complete basis set values obtained with standard CCSD(T) and the aug-cc-pVDZ through aug-cc-pVQZ basis set sequence. However, the mean signed deviation was an order of magnitude larger. Problems partially due to basis set superposition error were identified with second row compounds which resulted in a weak performance for the smaller VDZ-F12/VTZ-F12 combination of basis sets.

On Traveling Waves in Lattices: The Case of Riccati Lattices

NASA Astrophysics Data System (ADS)

Dimitrova, Zlatinka

2012-09-01

The method of simplest equation is applied for analysis of a class of lattices described by differential-difference equations that admit traveling-wave solutions constructed on the basis of the solution of the Riccati equation. We denote such lattices as Riccati lattices. We search for Riccati lattices within two classes of lattices: generalized Lotka-Volterra lattices and generalized Holling lattices. We show that from the class of generalized Lotka-Volterra lattices only the Wadati lattice belongs to the class of Riccati lattices. Opposite to this many lattices from the Holling class are Riccati lattices. We construct exact traveling wave solutions on the basis of the solution of Riccati equation for three members of the class of generalized Holling lattices.

Optimized auxiliary basis sets for density fitted post-Hartree-Fock calculations of lanthanide containing molecules

NASA Astrophysics Data System (ADS)

Chmela, Jiří; Harding, Michael E.

2018-06-01

Optimised auxiliary basis sets for lanthanide atoms (Ce to Lu) for four basis sets of the Karlsruhe error-balanced segmented contracted def2 - series (SVP, TZVP, TZVPP and QZVPP) are reported. These auxiliary basis sets enable the use of the resolution-of-the-identity (RI) approximation in post Hartree-Fock methods - as for example, second-order perturbation theory (MP2) and coupled cluster (CC) theory. The auxiliary basis sets are tested on an enlarged set of about a hundred molecules where the test criterion is the size of the RI error in MP2 calculations. Our tests also show that the same auxiliary basis sets can be used together with different effective core potentials. With these auxiliary basis set calculations of MP2 and CC quality can now be performed efficiently on medium-sized molecules containing lanthanides.

Simultaneous realization of slow and fast acoustic waves using a fractal structure of Koch curve.

PubMed

Ding, Jin; Fan, Li; Zhang, Shu-Yi; Zhang, Hui; Yu, Wei-Wei

2018-01-24

An acoustic metamaterial based on a fractal structure, the Koch curve, is designed to simultaneously realize slow and fast acoustic waves. Owing to the multiple transmitting paths in the structure resembling the Koch curve, the acoustic waves travelling along different paths interfere with each other. Therefore, slow waves are created on the basis of the resonance of a Koch-curve-shaped loop, and meanwhile, fast waves even with negative group velocities are obtained due to the destructive interference of two acoustic waves with opposite phases. Thus, the transmission of acoustic wave can be freely manipulated with the Koch-curve shaped structure.

J Wave Syndromes: History and Current Controversies

PubMed Central

Liu, Tong; Zheng, Jifeng

2016-01-01

The concept of J wave syndromes was first proposed in 2004 by Yan et al for a spectrum of electrocardiographic (ECG) manifestations of prominent J waves that are associated with a potential to predispose affected individuals to ventricular fibrillation (VF). Although the concept of J wave syndromes is widely used and accepted, there has been tremendous debate over the definition of J wave, its ionic and cellular basis and arrhythmogenic mechanism. In this review article, we attempted to discuss the history from which the concept of J wave syndromes (JWS) is evolved and current controversies in JWS. PMID:27721848

GOES Sounder Instrument - NOAA Satellite Information System (NOAASIS);

Science.gov Websites

ground-based, balloon system. The Sounder has 4 sets of detectors (visible, long wave IR, medium wave IR , short wave IR). The incoming radiation passes through a set of filters before reaching the detectors concentric rings, one for each IR detector group. The outer ring contains 7 long wave filters, the middle

High-resolution seismic measurements at loamy dikes for monitoring high-water influences

NASA Astrophysics Data System (ADS)

Jaksch, Katrin; Giese, Rüdiger

2010-05-01

For the risk management of high-water events it is important to know how secure river dikes are. Even the structures of dikes are often unknown. Methods for the exploration of existing dikes and of their underground, for an evaluation of failure potential and strengthening requirements are needed. In the presented work, the potential of a high-resolution seismics to monitor the moisture penetration of dikes during flood periods was analyzed. To identify the extent of moisture penetration and to determine the structures of a loamy dike body would enable to determine the probability of a dike failure. Dikes made of loam show a different behavior of moisture penetration under high-water influence. The distribution and penetration of water is moderate compared to sandy dikes and resist longer high-water events. The water expands slowly in the dike body in all directions known as fingering. It should be analyzed how the moisture penetration from a dike can be displayed with seismic methods. The aim was to identify on the basis of seismic measurements the areas of moisture penetration within a dike during a flood and out of it to determine the probability of collapse of the dike. For that purpose the structures in the dike body should be determined in reference to the materials and his soil parameters like water content and porosity. A test facility was built for dikes including a regulation for the water level. This allowed the simulation of flood scenarios at dikes. Two dikes with different loam content were built in order to determine the failure mechanism of dikes. With a width of 8 meters at the basis they had nearly the dimension of river dikes. Seismic instrumentation was installed on both dike models. The seismic survey consists of three parallel receiver lines on the dike which recorded seismic signals emitted along the same lines, resulting in a 3D-seismic data set. The receivers were 3-component-geophones fixed in spikes, at the flooded side of the dike were taken water-proof geophones. In order to achieve a high resolution a magnetostricitve actuator was used as seismic source. The actuator generated sweeps within a frequency range from 100 up to 6100 Hz. The measurements show a complex wave field, which is dominated by direct P-waves, surface waves as well as refracted waves at the boundaries of the model. The frequencies of the direct P-waves are up to 3000 Hz at small offsets and beyond it declines to about 700 to 900 Hz. Close to the source the entire sweep energy for all frequencies is transmitted in the dike. Surface waves show frequencies from 300 to 400 Hz. A comparison of seismic data at not flooded conditions and at high flood mark shows clearly that the seismic waves were attenuated due to strong moisture penetration of the dike, surface waves were not observed after flooding the dike. Also, travel times and wave field differ in their characteristics. With increasing moisture content in the dike body the P-wave velocity decreases continuously over 30 percent from 290 m/s at not flooded conditions to 200 m/s at the highest flood. The first breaks at longer distances of the measured data stem from refractions at the dike underground which is made of concrete. Calculated travel time tomography's of different saturation states of the dike show the water content in the dike body on the basis of a correlation with the P-wave velocity. Structural heterogeneities in the dike were also visualized by the travel time tomography's.

Ab Initio Density Fitting: Accuracy Assessment of Auxiliary Basis Sets from Cholesky Decompositions.

PubMed

Boström, Jonas; Aquilante, Francesco; Pedersen, Thomas Bondo; Lindh, Roland

2009-06-09

The accuracy of auxiliary basis sets derived by Cholesky decompositions of the electron repulsion integrals is assessed in a series of benchmarks on total ground state energies and dipole moments of a large test set of molecules. The test set includes molecules composed of atoms from the first three rows of the periodic table as well as transition metals. The accuracy of the auxiliary basis sets are tested for the 6-31G**, correlation consistent, and atomic natural orbital basis sets at the Hartree-Fock, density functional theory, and second-order Møller-Plesset levels of theory. By decreasing the decomposition threshold, a hierarchy of auxiliary basis sets is obtained with accuracies ranging from that of standard auxiliary basis sets to that of conventional integral treatments.

A partitioned correlation function interaction approach for describing electron correlation in atoms

NASA Astrophysics Data System (ADS)

Verdebout, S.; Rynkun, P.; Jönsson, P.; Gaigalas, G.; Froese Fischer, C.; Godefroid, M.

2013-04-01

The traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis. For atoms with many closed core shells, or complicated shell structures, a large orbital basis is needed to saturate the different electron correlation effects such as valence, core-valence and correlation within the core shells. The large orbital basis leads to massive configuration state function (CSF) expansions that are difficult to handle, even on large computer systems. We show that it is possible to relax the orthonormality restriction on the orbital basis and break down the originally very large calculations into a series of smaller calculations that can be run in parallel. Each calculation determines a partitioned correlation function (PCF) that accounts for a specific correlation effect. The PCFs are built on optimally localized orbital sets and are added to a zero-order multireference (MR) function to form a total wave function. The expansion coefficients of the PCFs are determined from a low dimensional generalized eigenvalue problem. The interaction and overlap matrices are computed using a biorthonormal transformation technique (Verdebout et al 2010 J. Phys. B: At. Mol. Phys. 43 074017). The new method, called partitioned correlation function interaction (PCFI), converges rapidly with respect to the orbital basis and gives total energies that are lower than the ones from ordinary MCHF and CI calculations. The PCFI method is also very flexible when it comes to targeting different electron correlation effects. Focusing our attention on neutral lithium, we show that by dedicating a PCF to the single excitations from the core, spin- and orbital-polarization effects can be captured very efficiently, leading to highly improved convergence patterns for hyperfine parameters compared with MCHF calculations based on a single orthogonal radial orbital basis. By collecting separately optimized PCFs to correct the MR function, the variational degrees of freedom in the relative mixing coefficients of the CSFs building the PCFs are inhibited. The constraints on the mixing coefficients lead to small off-sets in computed properties such as hyperfine structure, isotope shift and transition rates, with respect to the correct values. By (partially) deconstraining the mixing coefficients one converges to the correct limits and keeps the tremendous advantage of improved convergence rates that comes from the use of several orbital sets. Reducing ultimately each PCF to a single CSF with its own orbital basis leads to a non-orthogonal CI approach. Various perspectives of the new method are given.

LETTER TO THE EDITOR: Two-centre exchange integrals for complex exponent Slater orbitals

NASA Astrophysics Data System (ADS)

Kuang, Jiyun; Lin, C. D.

1996-12-01

The one-dimensional integral representation for the Fourier transform of a two-centre product of B functions (finite linear combinations of Slater orbitals) with real parameters is generalized to include B functions with complex parameters. This one-dimensional integral representation allows for an efficient method of calculating two-centre exchange integrals with plane-wave electronic translational factors (ETF) over Slater orbitals of real/complex exponents. This method is a significant improvement on the previous two-dimensional quadrature method of the integrals. A new basis set of the form 0953-4075/29/24/005/img1 is proposed to improve the description of pseudo-continuum states in the close-coupling treatment of ion - atom collisions.

Antihydrogen-hydrogen elastic scattering at thermal energies using an atomic-orbital technique

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

Sinha, Prabal K.; Chaudhuri, Puspitapallab; Ghosh, A.S.

2003-05-01

In view of the recent interest in the trapping of antihydrogen atom H(bar sign), at very low temperatures, H-bar-H scattering has been investigated at low incident energies using a close-coupling model with the basis set H-bar(1s,2s,2p-bar)+H(1s,2s,2p-bar). The predicted s-wave elastic phase shifts, scattering length, and effective range are in a good agreement with the other recent predictions of Jonsell et al. and of Armour and Chamberlain. The results indicate that the atomic orbital expansion model is suitable to study the H-bar-H scattering at ultracold temperatures.

Fracture characterization by means of attenuation and generation of tube waves in fractured crystalline rock at Mirror Lake, New Hampshire

USGS Publications Warehouse

Hardin, E.L.; Cheng, C.H.; Paillet, F.L.; Mendelson, J.D.

1987-01-01

Results are presented from experiments carried out in conjunction with the U. S. Geological Survey at the Hubbard Brook Experimental Forest near Mirror Lake, New Hampshire. The study focuses on our ability to obtain orientation and transmissivity estimates of naturally occurring fractures. The collected data set includes a four-offset hydrophone vertical seismic profile, full waveform acoustic logs at 5, 15, and 34 kHz, borehole televiewer, temperature, resistivity, and self-potential logs, and borehole-to-borehole pump test data. Borehole televiewer and other geophysical logs indicate that permeable fractures intersect the Mirror Lake boreholes at numerous depths, but less than half of these fractures appear to have significant permeability beyond the annulus of drilling disturbance on the basis of acoustic waveform log analysis. The vertical seismic profiling (VSP) data indicate a single major permeable fracture near a depth of 44 m, corresponding to one of the most permeable fractures identified in the acoustic waveform log analysis. VSP data also indicate a somewhat less permeable fracture at 220 m and possible fractures at depths of 103 and 135 m; all correspond to major permeable fractures in the acoustic waveform data set. Pump test data confirm the presence of a hydraulic connection between the Mirror Lake boreholes through a shallow dipping zone of permeability at 44 m in depth. Effective fracture apertures calculated from modeled transmissivities correspond to those estimated for the largest fractures indicated on acoustic waveform logs but are over an order of magnitude larger than effective apertures calculated from tube waves in the VSP data set. This discrepancy is attributed to the effect of fracture stiffness. A new model is presented to account for the mechanical strength of asperities in resisting fracture closure during the passage of seismic waves during the generation of VSPs.

Interfacial wave theory for dendritic structure of a growing needle crystal. I - Local instability mechanism. II - Wave-emission mechanism at the turning point

NASA Technical Reports Server (NTRS)

Xu, Jian-Jun

1989-01-01

The complicated dendritic structure of a growing needle crystal is studied on the basis of global interfacial wave theory. The local dispersion relation for normal modes is derived in a paraboloidal coordinate system using the multiple-variable-expansion method. It is shown that the global solution in a dendrite growth process incorporates the morphological instability factor and the traveling wave factor.

Accurate bond energies of hydrocarbons from complete basis set extrapolated multi-reference singles and doubles configuration interaction.

PubMed

Oyeyemi, Victor B; Pavone, Michele; Carter, Emily A

2011-12-09

Quantum chemistry has become one of the most reliable tools for characterizing the thermochemical underpinnings of reactions, such as bond dissociation energies (BDEs). The accurate prediction of these particular properties (BDEs) are challenging for ab initio methods based on perturbative corrections or coupled cluster expansions of the single-determinant Hartree-Fock wave function: the processes of bond breaking and forming are inherently multi-configurational and require an accurate description of non-dynamical electron correlation. To this end, we present a systematic ab initio approach for computing BDEs that is based on three components: 1) multi-reference single and double excitation configuration interaction (MRSDCI) for the electronic energies; 2) a two-parameter scheme for extrapolating MRSDCI energies to the complete basis set limit; and 3) DFT-B3LYP calculations of minimum-energy structures and vibrational frequencies to account for zero point energy and thermal corrections. We validated our methodology against a set of reliable experimental BDE values of CC and CH bonds of hydrocarbons. The goal of chemical accuracy is achieved, on average, without applying any empirical corrections to the MRSDCI electronic energies. We then use this composite scheme to make predictions of BDEs in a large number of hydrocarbon molecules for which there are no experimental data, so as to provide needed thermochemical estimates for fuel molecules. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

DCOMP Award Lecture (Metropolis): A 3D Spectral Anelastic Hydrodynamic Code for Shearing, Stratified Flows

NASA Astrophysics Data System (ADS)

Barranco, Joseph

2006-03-01

We have developed a three-dimensional (3D) spectral hydrodynamic code to study vortex dynamics in rotating, shearing, stratified systems (eg, the atmosphere of gas giant planets, protoplanetary disks around newly forming protostars). The time-independent background state is stably stratified in the vertical direction and has a unidirectional linear shear flow aligned with one horizontal axis. Superposed on this background state is an unsteady, subsonic flow that is evolved with the Euler equations subject to the anelastic approximation to filter acoustic phenomena. A Fourier-Fourier basis in a set of quasi-Lagrangian coordinates that advect with the background shear is used for spectral expansions in the two horizontal directions. For the vertical direction, two different sets of basis functions have been implemented: (1) Chebyshev polynomials on a truncated, finite domain, and (2) rational Chebyshev functions on an infinite domain. Use of this latter set is equivalent to transforming the infinite domain to a finite one with a cotangent mapping, and using cosine and sine expansions in the mapped coordinate. The nonlinear advection terms are time integrated explicitly, whereas the Coriolis force, buoyancy terms, and pressure/enthalpy gradient are integrated semi- implicitly. We show that internal gravity waves can be damped by adding new terms to the Euler equations. The code exhibits excellent parallel performance with the Message Passing Interface (MPI). As a demonstration of the code, we simulate vortex dynamics in protoplanetary disks and the Kelvin-Helmholtz instability in the dusty midplanes of protoplanetary disks.

A 3D spectral anelastic hydrodynamic code for shearing, stratified flows

NASA Astrophysics Data System (ADS)

Barranco, Joseph A.; Marcus, Philip S.

2006-11-01

We have developed a three-dimensional (3D) spectral hydrodynamic code to study vortex dynamics in rotating, shearing, stratified systems (e.g., the atmosphere of gas giant planets, protoplanetary disks around newly forming protostars). The time-independent background state is stably stratified in the vertical direction and has a unidirectional linear shear flow aligned with one horizontal axis. Superposed on this background state is an unsteady, subsonic flow that is evolved with the Euler equations subject to the anelastic approximation to filter acoustic phenomena. A Fourier Fourier basis in a set of quasi-Lagrangian coordinates that advect with the background shear is used for spectral expansions in the two horizontal directions. For the vertical direction, two different sets of basis functions have been implemented: (1) Chebyshev polynomials on a truncated, finite domain, and (2) rational Chebyshev functions on an infinite domain. Use of this latter set is equivalent to transforming the infinite domain to a finite one with a cotangent mapping, and using cosine and sine expansions in the mapped coordinate. The nonlinear advection terms are time-integrated explicitly, the pressure/enthalpy terms are integrated semi-implicitly, and the Coriolis force and buoyancy terms are treated semi-analytically. We show that internal gravity waves can be damped by adding new terms to the Euler equations. The code exhibits excellent parallel performance with the message passing interface (MPI). As a demonstration of the code, we simulate the merger of two 3D vortices in the midplane of a protoplanetary disk.

On Liapunov and Exponential Stability of Rossby-Haurwitz Waves in Invariant Sets of Perturbations

NASA Astrophysics Data System (ADS)

Skiba, Yuri N.

2018-01-01

In this work, the stability of the Rossby-Haurwitz (RH) waves from the subspace H1\\oplus Hn is considered (n≥2 ) where Hk is the subspace of the homogeneous spherical polynomials of degree k. A conservation law for arbitrary perturbations of the RH wave is derived, and all perturbations are divided into three invariant sets M-n , M0n and M+n in which the mean spectral number χ (ψ ^' }) of any perturbation ψ ^' } is less than, equal to or greater than n(n+1) , respectively. In turn, the set M0n is divided into the invariant subsets Hn and M0n{\\setminus } Hn . Quotient spaces and norms of the perturbations are introduced, a hyperbolic law for the perturbations belonging to the sets M-n and M+n is derived, and a geometric interpretation of variations in the kinetic energy of perturbations is given. It is proved that any non-zonal RH wave from H1\\oplus Hn (n≥2 ) is Liapunov unstable in the invariant set M-n . Also, it is shown that a stationary RH wave from H1\\oplus Hn may be exponentially unstable only in the invariant set M0n{\\setminus } Hn , while any perturbation of the invariant set Hn conserves its form with time and hence is neutral. Since a Legendre polynomial flow aPn(μ ) and zonal RH wave - ω μ +aPn(μ ) are particular cases of the RH waves of H1\\oplus Hn , the major part of the stability results obtained here is also true for them.

Discovery of rapid whistlers close to Jupiter implying lightning rates similar to those on Earth

NASA Astrophysics Data System (ADS)

Kolmašová, Ivana; Imai, Masafumi; Santolík, Ondřej; Kurth, William S.; Hospodarsky, George B.; Gurnett, Donald A.; Connerney, John E. P.; Bolton, Scott J.

2018-06-01

Electrical currents in atmospheric lightning strokes generate impulsive radio waves in a broad range of frequencies, called atmospherics. These waves can be modified by their passage through the plasma environment of a planet into the form of dispersed whistlers1. In the Io plasma torus around Jupiter, Voyager 1 detected whistlers as several-seconds-long slowly falling tones at audible frequencies2. These measurements were the first evidence of lightning at Jupiter. Subsequently, Jovian lightning was observed by optical cameras on board several spacecraft in the form of localized flashes of light3-7. Here, we show measurements by the Waves instrument8 on board the Juno spacecraft9-11 that indicate observations of Jovian rapid whistlers: a form of dispersed atmospherics at extremely short timescales of several milliseconds to several tens of milliseconds. On the basis of these measurements, we report over 1,600 lightning detections, the largest set obtained to date. The data were acquired during close approaches to Jupiter between August 2016 and September 2017, at radial distances below 5 Jovian radii. We detected up to four lightning strokes per second, similar to rates in thunderstorms on Earth12 and six times the peak rates from the Voyager 1 observations13.

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

Rossi, Tuomas P., E-mail: tuomas.rossi@alumni.aalto.fi; Sakko, Arto; Puska, Martti J.

We present an approach for generating local numerical basis sets of improving accuracy for first-principles nanoplasmonics simulations within time-dependent density functional theory. The method is demonstrated for copper, silver, and gold nanoparticles that are of experimental interest but computationally demanding due to the semi-core d-electrons that affect their plasmonic response. The basis sets are constructed by augmenting numerical atomic orbital basis sets by truncated Gaussian-type orbitals generated by the completeness-optimization scheme, which is applied to the photoabsorption spectra of homoatomic metal atom dimers. We obtain basis sets of improving accuracy up to the complete basis set limit and demonstrate thatmore » the performance of the basis sets transfers to simulations of larger nanoparticles and nanoalloys as well as to calculations with various exchange-correlation functionals. This work promotes the use of the local basis set approach of controllable accuracy in first-principles nanoplasmonics simulations and beyond.« less

Distributed Compressive Sensing

DTIC Science & Technology

2009-01-01

example, smooth signals are sparse in the Fourier basis, and piecewise smooth signals are sparse in a wavelet basis [8]; the commercial coding standards MP3...including wavelets [8], Gabor bases [8], curvelets [35], etc., are widely used for representation and compression of natural signals, images, and...spikes and the sine waves of a Fourier basis, or the Fourier basis and wavelets . Signals that are sparsely represented in frames or unions of bases can

Rogue events in the group velocity horizon.

PubMed

Demircan, Ayhan; Amiranashvili, Shalva; Brée, Carsten; Mahnke, Christoph; Mitschke, Fedor; Steinmeyer, Günter

2012-01-01

The concept of rogue waves arises from a mysterious and potentially calamitous phenomenon of oceanic surfaces. There is mounting evidence that they are actually commonplace in a variety of different physical settings. A set of defining criteria has been advanced; this set is of great generality and therefore applicable to a wide class of systems. The question arises naturally whether there are generic mechanisms responsible for extreme events in different systems. Here we argue that under suitable circumstances nonlinear interaction between weak and strong waves results in intermittent giant waves with all the signatures of rogue waves. To obtain these circumstances only a few basic conditions must be met. Then reflection of waves at the so-called group-velocity horizon occurs. The connection between rogue waves and event horizons, seemingly unrelated physical phenomena, is identified as a feature common in many different physical systems.

Nonlinear wave-wave interactions in the subauroral ionosphere on the basis of ISIS-2 satellite observations of Siple station VLF signals

NASA Technical Reports Server (NTRS)

Ohnami, S.; Hayakawa, M.; Bell, T. F.; Ondoh, T.

1993-01-01

Nonlinear wave-wave interaction between signals from a ground-based VLF transmitter and narrow-band ELF emissions in the subauroral ionosphere is studied by means of the bispectrum and bicoherence analysis. A bicoherence analysis has indicated that the sideband structures around the Siple transmitter signal received onboard the ISIS satellite are due to the nonlinear interaction between the Siple VLF signal and the pre-existing ELF emission.

Shear-wave velocity compilation for Northridge strong-motion recording sites

USGS Publications Warehouse

Borcherdt, Roger D.; Fumal, Thomas E.

2002-01-01

Borehole and other geotechnical information collected at the strong-motion recording sites of the Northridge earthquake of January 17, 1994 provide an important new basis for the characterization of local site conditions. These geotechnical data, when combined with analysis of strong-motion recordings, provide an empirical basis to evaluate site coefficients used in current versions of US building codes. Shear-wave-velocity estimates to a depth of 30 meters are derived for 176 strong-motion recording sites. The estimates are based on borehole shear-velocity logs, physical property logs, correlations with physical properties and digital geologic maps. Surface-wave velocity measurements and standard penetration data are compiled as additional constraints. These data as compiled from a variety of databases are presented via GIS maps and corresponding tables to facilitate use by other investigators.

Effective empirical corrections for basis set superposition error in the def2-SVPD basis: gCP and DFT-C

NASA Astrophysics Data System (ADS)

Witte, Jonathon; Neaton, Jeffrey B.; Head-Gordon, Martin

2017-06-01

With the aim of mitigating the basis set error in density functional theory (DFT) calculations employing local basis sets, we herein develop two empirical corrections for basis set superposition error (BSSE) in the def2-SVPD basis, a basis which—when stripped of BSSE—is capable of providing near-complete-basis DFT results for non-covalent interactions. Specifically, we adapt the existing pairwise geometrical counterpoise (gCP) approach to the def2-SVPD basis, and we develop a beyond-pairwise approach, DFT-C, which we parameterize across a small set of intermolecular interactions. Both gCP and DFT-C are evaluated against the traditional Boys-Bernardi counterpoise correction across a set of 3402 non-covalent binding energies and isomerization energies. We find that the DFT-C method represents a significant improvement over gCP, particularly for non-covalently-interacting molecular clusters. Moreover, DFT-C is transferable among density functionals and can be combined with existing functionals—such as B97M-V—to recover large-basis results at a fraction of the cost.

Unsteady Solution of Non-Linear Differential Equations Using Walsh Function Series

NASA Technical Reports Server (NTRS)

Gnoffo, Peter A.

2015-01-01

Walsh functions form an orthonormal basis set consisting of square waves. The discontinuous nature of square waves make the system well suited for representing functions with discontinuities. The product of any two Walsh functions is another Walsh function - a feature that can radically change an algorithm for solving non-linear partial differential equations (PDEs). The solution algorithm of non-linear differential equations using Walsh function series is unique in that integrals and derivatives may be computed using simple matrix multiplication of series representations of functions. Solutions to PDEs are derived as functions of wave component amplitude. Three sample problems are presented to illustrate the Walsh function series approach to solving unsteady PDEs. These include an advection equation, a Burgers equation, and a Riemann problem. The sample problems demonstrate the use of the Walsh function solution algorithms, exploiting Fast Walsh Transforms in multi-dimensions (O(Nlog(N))). Details of a Fast Walsh Reciprocal, defined here for the first time, enable inversion of aWalsh Symmetric Matrix in O(Nlog(N)) operations. Walsh functions have been derived using a fractal recursion algorithm and these fractal patterns are observed in the progression of pairs of wave number amplitudes in the solutions. These patterns are most easily observed in a remapping defined as a fractal fingerprint (FFP). A prolongation of existing solutions to the next highest order exploits these patterns. The algorithms presented here are considered a work in progress that provide new alternatives and new insights into the solution of non-linear PDEs.

Optimizing detection and analysis of slow waves in sleep EEG.

PubMed

Mensen, Armand; Riedner, Brady; Tononi, Giulio

2016-12-01

Analysis of individual slow waves in EEG recording during sleep provides both greater sensitivity and specificity compared to spectral power measures. However, parameters for detection and analysis have not been widely explored and validated. We present a new, open-source, Matlab based, toolbox for the automatic detection and analysis of slow waves; with adjustable parameter settings, as well as manual correction and exploration of the results using a multi-faceted visualization tool. We explore a large search space of parameter settings for slow wave detection and measure their effects on a selection of outcome parameters. Every choice of parameter setting had some effect on at least one outcome parameter. In general, the largest effect sizes were found when choosing the EEG reference, type of canonical waveform, and amplitude thresholding. Previously published methods accurately detect large, global waves but are conservative and miss the detection of smaller amplitude, local slow waves. The toolbox has additional benefits in terms of speed, user-interface, and visualization options to compare and contrast slow waves. The exploration of parameter settings in the toolbox highlights the importance of careful selection of detection METHODS: The sensitivity and specificity of the automated detection can be improved by manually adding or deleting entire waves and or specific channels using the toolbox visualization functions. The toolbox standardizes the detection procedure, sets the stage for reliable results and comparisons and is easy to use without previous programming experience. Copyright © 2016 Elsevier B.V. All rights reserved.

Numeric analysis of terahertz wave propagation in familiar packaging materials

NASA Astrophysics Data System (ADS)

Zhang, Lihong; Yang, Guang

2015-10-01

To assess the potential application of terahertz waves in security examination, the transmission characteristics of terahertz waves in packaging materials should be studied. This paper simulates the propagation of terahertz waves in cloth and paper, studies the changes of shape and position of crest of terahertz waves before and after these materials, and gets the law of these changes, which has potential applications in thickness measurement for the thin insulated materials; gives reflected and transmitted wave of terahertz waves, and computes reflected and transmitted coefficient, indicates the good transmission properties of these materials for terahertz waves, which provides the theoretical basis for the realization of contactless security examination of packaged post, package and people pass the important passageway (such as airport and station).

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

Hatano, H.; Watanabe, T.

A new system was developed for the reciprocity calibration of acoustic emission transducers in Rayleigh-wave and longitudinal-wave sound fields. In order to reduce interference from spurious waves due to reflections and mode conversions, a large cylindrical block of forged steel was prepared for the transfer medium, and direct and spurious waves were discriminated between on the basis of their arrival times. Frequency characteristics of velocity sensitivity to both the Rayleigh wave and longitudinal wave were determined in the range of 50 kHz{endash}1 MHz by means of electrical measurements without the use of mechanical sound sources or reference transducers. {copyright} {italmore » 1997 Acoustical Society of America.}« less

Huygens-Feynman-Fresnel principle as the basis of applied optics.

PubMed

Gitin, Andrey V

2013-11-01

The main relationships of wave optics are derived from a combination of the Huygens-Fresnel principle and the Feynman integral over all paths. The stationary-phase approximation of the wave relations gives the correspondent relations from the point of view of geometrical optics.

Potential surfaces for O atom-polymer reactions

NASA Technical Reports Server (NTRS)

Laskowski, B. C.; Jaffe, R. L.

1987-01-01

Ab initio quantum chemistry methods are used to study the energetics of interactions of O atoms with organic compounds. Polyethylene (CH2)n has been chosen as the model system to study the interactions of O(3P) and O(1D) atoms with polymers. In particular, H abstraction is investigated and polyethylene is represented by a C3 (propane) oligomeric model. The gradient method, as implemented in the GRADSCF package of programs, is used to determine the geometries and energies of products and reactants. The saddle point, barrier geometry is determined by minimizing the squares of the gradients of the potential with respect to the internal coordinates. To correctly describe the change in bonding during the reaction at least a two configuration MCSCF (multiconfiguration self consistent field) or GVB (generalized valence bond) wave function has to be used. Basis sets include standard Pople and Dunning sets, however, increased with polarization functions and diffuse p functions on both the C and O atoms. The latter is important due to the O(-) character of the wave function at the saddle point and products. Normal modes and vibrational energy levels are given for the reactants, saddle points and products. Finally, quantitative energetics are obtained by implementing a small CAS (complete active space) approach followed by limited configuration interaction (CI) calculations. Comparisons are made with available experimental data.

Spectroscopic studies (FTIR, FT-Raman and UV-Visible), normal coordinate analysis, NBO analysis, first order hyper polarizability, HOMO and LUMO analysis of (1R)-N-(Prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine molecule by ab initio HF and density functional methods.

PubMed

Muthu, S; Ramachandran, G

2014-01-01

The Fourier transform infrared (FT-IR) and FT-Raman of (1R)-N-(Prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine (1RNPDA) were recorded in the regions 4000-400 cm(-1) and 4000-100 cm(-1) respectively. A complete assignment and analysis of the fundamental vibrational modes of the molecule were carried out. The observed fundamental modes have been compared with the harmonic vibrational frequencies computed using HF method by employing 6-31G(d,p) basis set and DFT(B3LYP) method by employing 6-31G(d,p) basis set. The vibrational studies were interpreted in terms of Potential Energy Distribution (PED). The complete vibrational frequency assignments were made by Normal Co-ordinate Analysis (NCA) following the scaled quantum mechanical force field methodology (SQMFF). The first order hyper polarizability (β0) of this molecular system and related properties (α, μ, and Δα) are calculated using B3LYP/6-31G(d,p) method based on the finite-field approach. The thermodynamic functions of the title compound were also performed at the above methods and basis set. A detailed interpretation of the infrared and Raman spectra of 1RNPDA is reported. The (1)H and (13)C nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated using the GIAO method confirms with the experimental values. Stability of the molecule arising from hyper-conjugative interactions and charge delocalization has been analyzed using Natural Bond Orbital (NBO) analysis. UV-vis spectrum of the compound was recorded and electronic properties such as excitation energies, oscillator strength and wavelength were performed by TD-DFT/B3LYP using 6-31G(d,p) basis set. The HOMO and LUMO energy gap reveals that the energy gap reflects the chemical activity of the molecule. The observed and calculated wave numbers are formed to be in good agreement. The experimental spectra also coincide satisfactorily with those of theoretically constructed spectra. Copyright © 2013 Elsevier B.V. All rights reserved.

Modeling of Nonlinear Hydrodynamics of the Coastal Areas of the Black Sea by the Chain of the Proprietary and Open Source Models

NASA Astrophysics Data System (ADS)

Kantardgi, Igor; Zheleznyak, Mark; Demchenko, Raisa; Dykyi, Pavlo; Kivva, Sergei; Kolomiets, Pavlo; Sorokin, Maxim

2014-05-01

The nearshore hydrodynamic fields are produced by the nonlinear interactions of the shoaling waves of different time scales and currents. To simulate the wind wave and swells propagated to the coasts, wave generated near shore currents, nonlinear-dispersive wave transformation and wave diffraction in interaction with coastal and port structure, sediment transport and coastal erosion the chains of the models should be used. The objective of this presentation is to provide an overview of the results of the application of the model chains for the assessment of the wave impacts on new construction designed at the Black Sea coasts and the impacts of these constructions on the coastal erosion/ accretion processes to demonstrate needs for further development of the nonlinear models for the coastal engineering applications. The open source models Wave Watch III and SWAN has been used to simulate wave statistics of the dedicated areas of the Black Sea in high resolution to calculated the statistical parameters of the extreme wave approaching coastal zone construction in accordance with coastal engineering standards. As the main tool for the costal hydrodynamic simulations the modeling system COASTOX-MORPHO has been used, that includes the following models. HWAVE -code based on hyperbolic version of mild slope equations., HWAVE-S - spectral version of HWAVE., BOUSS-FNL - fully nonlinear system of Boussinesq equations for simulation wave nonlinear -dispersive wave transformation in coastal areas. COASTOX-CUR - the code provided the numerical solution of the Nonlinear Shallow Water Equations (NLSWE) by finite-volume methods on the unstructured grid describing the long wave transformation in the coastal zone with the efficient drying -wetting algorithms to simulate the inundation of the coastal areas including tsunami wave runup. Coastox -Cur equations with the radiation stress term calculated via near shore wave fields simulate the wave generated nearhore currents. COASTOX-SED - the module of the simulation of the sediment transport in which the suspended sediments are simulated on the basis of the solution of 2-D advection -diffusion equation and the bottom sediment transport calculations are provided the basis of a library of the most popular semi-empirical formulas. MORPH - the module of the simulation of the morphological transformation of coastal zone based on the mass balance equation, on the basis of the sediment fluxes, calculated in the SED module. MORPH management submodel is responsible for the execution of the model chain "waves- current- sediments - morphodynamics- waves". The open source model SWASH has been used to simulate nonlinear resonance phenomena in coastal waters. The model chain was applied to simulate the potential impact of the designed shore protection structures at the Sochi Olympic Park on coastal morphodynamics, the wave parameters and nonlinear oscillations in the new ports designed in Gelenddjik and Taman at North-East coast of the Black Sea. The modeling results are compared with the results of the physical modeling in the hydraulic flumes of Moscow University of Civil Engineering.

A Guided Wave Sensor Enabling Simultaneous Wavenumber-Frequency Analysis for Both Lamb and Shear-Horizontal Waves.

PubMed

Ren, Baiyang; Cho, Hwanjeong; Lissenden, Cliff J

2017-03-01

Guided waves in plate-like structures have been widely investigated for structural health monitoring. Lamb waves and shear horizontal (SH) waves, two commonly used types of waves in plates, provide different benefits for the detection of various types of defects and material degradation. However, there are few sensors that can detect both Lamb and SH waves and also resolve their modal content, namely the wavenumber-frequency spectrum. A sensor that can detect both waves is desirable to take full advantage of both types of waves in order to improve sensitivity to different discontinuity geometries. We demonstrate that polyvinylidene difluoride (PVDF) film provides the basis for a multi-element array sensor that detects both Lamb and SH waves and also measures their modal content, i.e., the wavenumber-frequency spectrum.

Polarization functions for the modified m6-31G basis sets for atoms Ga through Kr.

PubMed

Mitin, Alexander V

2013-09-05

The 2df polarization functions for the modified m6-31G basis sets of the third-row atoms Ga through Kr (Int J Quantum Chem, 2007, 107, 3028; Int J. Quantum Chem, 2009, 109, 1158) are proposed. The performances of the m6-31G, m6-31G(d,p), and m6-31G(2df,p) basis sets were examined in molecular calculations carried out by the density functional theory (DFT) method with B3LYP hybrid functional, Møller-Plesset perturbation theory of the second order (MP2), quadratic configuration interaction method with single and double substitutions and were compared with those for the known 6-31G basis sets as well as with the other similar 641 and 6-311G basis sets with and without polarization functions. Obtained results have shown that the performances of the m6-31G, m6-31G(d,p), and m6-31G(2df,p) basis sets are better in comparison with the performances of the known 6-31G, 6-31G(d,p) and 6-31G(2df,p) basis sets. These improvements are mainly reached due to better approximations of different electrons belonging to the different atomic shells in the modified basis sets. Applicability of the modified basis sets in thermochemical calculations is also discussed. © 2013 Wiley Periodicals, Inc.

Rogue events in the group velocity horizon

PubMed Central

Demircan, Ayhan; Amiranashvili, Shalva; Brée, Carsten; Mahnke, Christoph; Mitschke, Fedor; Steinmeyer, Günter

2012-01-01

The concept of rogue waves arises from a mysterious and potentially calamitous phenomenon of oceanic surfaces. There is mounting evidence that they are actually commonplace in a variety of different physical settings. A set of defining criteria has been advanced; this set is of great generality and therefore applicable to a wide class of systems. The question arises naturally whether there are generic mechanisms responsible for extreme events in different systems. Here we argue that under suitable circumstances nonlinear interaction between weak and strong waves results in intermittent giant waves with all the signatures of rogue waves. To obtain these circumstances only a few basic conditions must be met. Then reflection of waves at the so-called group-velocity horizon occurs. The connection between rogue waves and event horizons, seemingly unrelated physical phenomena, is identified as a feature common in many different physical systems. PMID:23152941

Wave function continuity and the diagonal Born-Oppenheimer correction at conical intersections

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

Meek, Garrett A.; Levine, Benjamin G., E-mail: levine@chemistry.msu.edu

2016-05-14

We demonstrate that though exact in principle, the expansion of the total molecular wave function as a sum over adiabatic Born-Oppenheimer (BO) vibronic states makes inclusion of the second-derivative nonadiabatic energy term near conical intersections practically problematic. In order to construct a well-behaved molecular wave function that has density at a conical intersection, the individual BO vibronic states in the summation must be discontinuous. When the second-derivative nonadiabatic terms are added to the Hamiltonian, singularities in the diagonal BO corrections (DBOCs) of the individual BO states arise from these discontinuities. In contrast to the well-known singularities in the first-derivative couplingsmore » at conical intersections, these singularities are non-integrable, resulting in undefined DBOC matrix elements. Though these singularities suggest that the exact molecular wave function may not have density at the conical intersection point, there is no physical basis for this constraint. Instead, the singularities are artifacts of the chosen basis of discontinuous functions. We also demonstrate that continuity of the total molecular wave function does not require continuity of the individual adiabatic nuclear wave functions. We classify nonadiabatic molecular dynamics methods according to the constraints placed on wave function continuity and analyze their formal properties. Based on our analysis, it is recommended that the DBOC be neglected when employing mixed quantum-classical methods and certain approximate quantum dynamical methods in the adiabatic representation.« less

Wave function continuity and the diagonal Born-Oppenheimer correction at conical intersections

NASA Astrophysics Data System (ADS)

Meek, Garrett A.; Levine, Benjamin G.

2016-05-01

We demonstrate that though exact in principle, the expansion of the total molecular wave function as a sum over adiabatic Born-Oppenheimer (BO) vibronic states makes inclusion of the second-derivative nonadiabatic energy term near conical intersections practically problematic. In order to construct a well-behaved molecular wave function that has density at a conical intersection, the individual BO vibronic states in the summation must be discontinuous. When the second-derivative nonadiabatic terms are added to the Hamiltonian, singularities in the diagonal BO corrections (DBOCs) of the individual BO states arise from these discontinuities. In contrast to the well-known singularities in the first-derivative couplings at conical intersections, these singularities are non-integrable, resulting in undefined DBOC matrix elements. Though these singularities suggest that the exact molecular wave function may not have density at the conical intersection point, there is no physical basis for this constraint. Instead, the singularities are artifacts of the chosen basis of discontinuous functions. We also demonstrate that continuity of the total molecular wave function does not require continuity of the individual adiabatic nuclear wave functions. We classify nonadiabatic molecular dynamics methods according to the constraints placed on wave function continuity and analyze their formal properties. Based on our analysis, it is recommended that the DBOC be neglected when employing mixed quantum-classical methods and certain approximate quantum dynamical methods in the adiabatic representation.

Wave function continuity and the diagonal Born-Oppenheimer correction at conical intersections.

PubMed

Meek, Garrett A; Levine, Benjamin G

2016-05-14

We demonstrate that though exact in principle, the expansion of the total molecular wave function as a sum over adiabatic Born-Oppenheimer (BO) vibronic states makes inclusion of the second-derivative nonadiabatic energy term near conical intersections practically problematic. In order to construct a well-behaved molecular wave function that has density at a conical intersection, the individual BO vibronic states in the summation must be discontinuous. When the second-derivative nonadiabatic terms are added to the Hamiltonian, singularities in the diagonal BO corrections (DBOCs) of the individual BO states arise from these discontinuities. In contrast to the well-known singularities in the first-derivative couplings at conical intersections, these singularities are non-integrable, resulting in undefined DBOC matrix elements. Though these singularities suggest that the exact molecular wave function may not have density at the conical intersection point, there is no physical basis for this constraint. Instead, the singularities are artifacts of the chosen basis of discontinuous functions. We also demonstrate that continuity of the total molecular wave function does not require continuity of the individual adiabatic nuclear wave functions. We classify nonadiabatic molecular dynamics methods according to the constraints placed on wave function continuity and analyze their formal properties. Based on our analysis, it is recommended that the DBOC be neglected when employing mixed quantum-classical methods and certain approximate quantum dynamical methods in the adiabatic representation.

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

Grimme, Stefan, E-mail: grimme@thch.uni-bonn.de; Brandenburg, Jan Gerit; Bannwarth, Christoph

A density functional theory (DFT) based composite electronic structure approach is proposed to efficiently compute structures and interaction energies in large chemical systems. It is based on the well-known and numerically robust Perdew-Burke-Ernzerhoff (PBE) generalized-gradient-approximation in a modified global hybrid functional with a relatively large amount of non-local Fock-exchange. The orbitals are expanded in Ahlrichs-type valence-double zeta atomic orbital (AO) Gaussian basis sets, which are available for many elements. In order to correct for the basis set superposition error (BSSE) and to account for the important long-range London dispersion effects, our well-established atom-pairwise potentials are used. In the design ofmore » the new method, particular attention has been paid to an accurate description of structural parameters in various covalent and non-covalent bonding situations as well as in periodic systems. Together with the recently proposed three-fold corrected (3c) Hartree-Fock method, the new composite scheme (termed PBEh-3c) represents the next member in a hierarchy of “low-cost” electronic structure approaches. They are mainly free of BSSE and account for most interactions in a physically sound and asymptotically correct manner. PBEh-3c yields good results for thermochemical properties in the huge GMTKN30 energy database. Furthermore, the method shows excellent performance for non-covalent interaction energies in small and large complexes. For evaluating its performance on equilibrium structures, a new compilation of standard test sets is suggested. These consist of small (light) molecules, partially flexible, medium-sized organic molecules, molecules comprising heavy main group elements, larger systems with long bonds, 3d-transition metal systems, non-covalently bound complexes (S22 and S66×8 sets), and peptide conformations. For these sets, overall deviations from accurate reference data are smaller than for various other tested DFT methods and reach that of triple-zeta AO basis set second-order perturbation theory (MP2/TZ) level at a tiny fraction of computational effort. Periodic calculations conducted for molecular crystals to test structures (including cell volumes) and sublimation enthalpies indicate very good accuracy competitive to computationally more involved plane-wave based calculations. PBEh-3c can be applied routinely to several hundreds of atoms on a single processor and it is suggested as a robust “high-speed” computational tool in theoretical chemistry and physics.« less

Automated J wave detection from digital 12-lead electrocardiogram.

PubMed

Wang, Yi Grace; Wu, Hau-Tieng; Daubechies, Ingrid; Li, Yabing; Estes, E Harvey; Soliman, Elsayed Z

2015-01-01

In this report we provide a method for automated detection of J wave, defined as a notch or slur in the descending slope of the terminal positive wave of the QRS complex, using signal processing and functional data analysis techniques. Two different sets of ECG tracings were selected from the EPICARE ECG core laboratory, Wake Forest School of Medicine, Winston Salem, NC. The first set was a training set comprised of 100 ECGs of which 50 ECGs had J-wave and the other 50 did not. The second set was a test set (n=116 ECGs) in which the J-wave status (present/absent) was only known by the ECG Center staff. All ECGs were recorded using GE MAC 1200 (GE Marquette, Milwaukee, Wisconsin) at 10mm/mV calibration, speed of 25mm/s and 500HZ sampling rate. All ECGs were initially inspected visually for technical errors and inadequate quality, and then automatically processed with the GE Marquette 12-SL program 2001 version (GE Marquette, Milwaukee, WI). We excluded ECG tracings with major abnormalities or rhythm disorder. Confirmation of the presence or absence of a J wave was done visually by the ECG Center staff and verified once again by three of the coauthors. There was no disagreement in the identification of the J wave state. The signal processing and functional data analysis techniques applied to the ECGs were conducted at Duke University and the University of Toronto. In the training set, the automated detection had sensitivity of 100% and specificity of 94%. For the test set, sensitivity was 89% and specificity was 86%. In conclusion, test results of the automated method we developed show a good J wave detection accuracy, suggesting possible utility of this approach for defining and detection of other complex ECG waveforms. Copyright © 2015 Elsevier Inc. All rights reserved.

A Temporal Assessment of Barrier Island Vulnerability to Extreme Wave Events, Virginia Coast Reserve

NASA Astrophysics Data System (ADS)

Oster, D. J.; Moore, L. J.; Doran, K. J.; Stockdon, H. F.

2010-12-01

Barrier island vulnerability to storm-generated waves is directly related to interactions between shoreface morphology and surf-zone dynamics. During storms, the seaward-most dune often limits the landward extent of wave energy; however, if maximum wave run-up exceeds the elevation of the top of the dune, overwash or inundation may occur. The ‘Storm Impact Scale’ presented by Sallenger (2000) classifies barrier beach vulnerability to individual storm events based on the elevation of the frontal dune crest and toe relative to maximum wave run-up. Changes to the dune and beachface can occur over a range of time scales, altering local vulnerability to extreme waves from storms, even as a storm is occurring. As sea level continues to rise, barrier beaches will become increasingly vulnerable to overwash and inundation from a greater number of storms. Our objective is to assess temporal trends in barrier island vulnerability while also exploring island-chain-wide response and recovery from two notably different storm events (Nor’Ida and Hurricane Bonnie) along the undeveloped barrier islands of the Virginia Coast Reserve (VCR). We compare shoreline position and elevations of the frontal dune crest (DHIGH) and dune toe (DLOW) across four lidar data sets collected between 1998-2010. Observed significant wave height and period from the National Data Buoy Center and the Duck, NC Field Research Facility for the time period between 1985 and 2009 are classified to represent one-year, five-year, and ten-year storm events that serve as the basis for comparison of island vulnerability through time to a range of storm severity. Initial results reveal significant spatial and temporal variation in barrier island vulnerability to storms throughout the VCR. Despite the range of variability, all three beach features (i.e., shoreline position, DHIGH and DLOW), have moved landward indicating large-scale, widespread migration, or narrowing, of VCR barrier island landforms over the last 10 years. Potentially evolving long-term trends in island vulnerability appear to be difficult to detect, likely due to the short time window of analysis and the preferential capture of short-term variations as two out of the four lidar data sets were collected immediately following a storm event. Further statistical analysis of changes in frontal dune height (DHIGH) and the distance between the dune toe (DLOW) and shoreline will provide insight into short-term responses to individual storms as well as the potential for future long-term changes in barrier island vulnerability, contributing to a better understanding of barrier island response to rising seas and severe storms.

Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: Formulation, proof of concept, and a pilot implementation

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

Mao, Yuezhi; Horn, Paul R.; Mardirossian, Narbe

2016-07-28

Recently developed density functionals have good accuracy for both thermochemistry (TC) and non-covalent interactions (NC) if very large atomic orbital basis sets are used. To approach the basis set limit with potentially lower computational cost, a new self-consistent field (SCF) scheme is presented that employs minimal adaptive basis (MAB) functions. The MAB functions are optimized on each atomic site by minimizing a surrogate function. High accuracy is obtained by applying a perturbative correction (PC) to the MAB calculation, similar to dual basis approaches. Compared to exact SCF results, using this MAB-SCF (PC) approach with the same large target basis set producesmore » <0.15 kcal/mol root-mean-square deviations for most of the tested TC datasets, and <0.1 kcal/mol for most of the NC datasets. The performance of density functionals near the basis set limit can be even better reproduced. With further improvement to its implementation, MAB-SCF (PC) is a promising lower-cost substitute for conventional large-basis calculations as a method to approach the basis set limit of modern density functionals.« less

From mesoscale eddies to small-scale turbulence in the Antarctic Circumpolar Current

NASA Astrophysics Data System (ADS)

Naveira Garabato, A.; Brearley, J. A.; Sheen, K. L.; Waterman, S. N.

2012-12-01

A foremost question in physical oceanography is that of how the oceanic mesoscale dissipates. The Antarctic Circumpolar Current (ACC), in the Southern Ocean, is forced strongly by the wind and hosts a vigorous mesoscale eddy field. It has been recently suggested that substantial dampening of mesoscale flows in the region may occur through interactions with topography, on the basis of a number of indirect approaches. Here, we present the first direct evidence of a transfer of energy between mesoscale eddies and small-scale turbulence in the ACC, via the radiation, instability and breaking of internal waves generated as mesoscale flows impinge on rough topography. The evidence is provided by analysis of two data sets gathered by the DIMES (Diapycnal and Isopycnal Experiment in the Southern Ocean) experiment: (1) the observations of a mooring cluster, specifically designed to measure dynamical exchanges between the mesoscale eddy and internal wave fields in Drake Passage over a 2-year deployment; and (2) an extensive fine- and microstructure survey of the region. The physical mechanisms implicated in the cascade of energy across scales will be discussed.

Non-equilibrium Quasi-Chemical Nucleation Model

NASA Astrophysics Data System (ADS)

Gorbachev, Yuriy E.

2018-04-01

Quasi-chemical model, which is widely used for nucleation description, is revised on the basis of recent results in studying of non-equilibrium effects in reacting gas mixtures (Kolesnichenko and Gorbachev in Appl Math Model 34:3778-3790, 2010; Shock Waves 23:635-648, 2013; Shock Waves 27:333-374, 2017). Non-equilibrium effects in chemical reactions are caused by the chemical reactions themselves and therefore these contributions should be taken into account in the corresponding expressions for reaction rates. Corrections to quasi-equilibrium reaction rates are of two types: (a) spatially homogeneous (caused by physical-chemical processes) and (b) spatially inhomogeneous (caused by gas expansion/compression processes and proportional to the velocity divergency). Both of these processes play an important role during the nucleation and are included into the proposed model. The method developed for solving the generalized Boltzmann equation for chemically reactive gases is applied for solving the set of equations of the revised quasi-chemical model. It is shown that non-equilibrium processes lead to essential deviation of the quasi-stationary distribution and therefore the nucleation rate from its traditional form.

Molecular geometry and vibrational studies of 3,5-diamino-1,2,4-triazole using quantum chemical calculations and FT-IR and FT-Raman spectroscopies

NASA Astrophysics Data System (ADS)

Guennoun, L.; El jastimi, J.; Guédira, F.; Marakchi, K.; Kabbaj, O. K.; El Hajji, A.; Zaydoun, S.

2011-01-01

The 3,5-diamino-1,2,4-triazole (guanazole) was investigated by vibrational spectroscopy and quantum methods. The solid phase FT-IR and FT-Raman spectra were recorded in the region 4000-400 cm -1 and 3600-50 cm -1 respectively, and the band assignments were supported by deuteration effects. The results of energy calculations have shown that the most stable form is 1H-3,5-diamino-1,2,4-triazole under C 1 symmetry. For this form, the molecular structure, harmonic vibrational wave numbers, infrared intensities and Raman activities were calculated by the ab initio/HF and DFT/B3LYP methods using 6-31G* basis set. The calculated geometrical parameters of the guanazole molecule using B3LYP methodology are in good agreement with the previously reported X-ray data, and the scaled vibrational wave number values are in good agreement with the experimental data. The normal vibrations were characterized in terms of potential energy distribution (PEDs) using VEDA 4 program.

Fault zone structure determined through the analysis of earthquake arrival times

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

Michelini, A.

1991-10-01

This thesis develops and applies a technique for the simultaneous determination of P and S wave velocity models and hypocenters from a set of arrival times. The velocity models are parameterized in terms of cubic B-splines basis functions which permit the retrieval of smooth models that can be used directly for generation of synthetic seismograms using the ray method. In addition, this type of smoothing limits the rise of instabilities related to the poor resolving power of the data. V{sub P}/V{sub S} ratios calculated from P and S models display generally instabilities related to the different ray-coverages of compressional andmore » shear waves. However, V{sub P}/V{sub S} ratios are important for correct identification of rock types and this study introduces a new methodology based on adding some coupling (i.e., proportionality) between P and S models which stabilizes the V{sub P}/V{sub S} models around some average preset value determined from the data. Tests of the technique with synthetic data show that this additional coupling regularizes effectively the resulting models.« less

Fault zone structure determined through the analysis of earthquake arrival times

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

Michelini, Alberto

1991-10-01

This thesis develops and applies a technique for the simultaneous determination of P and S wave velocity models and hypocenters from a set of arrival times. The velocity models are parameterized in terms of cubic B-splines basis functions which permit the retrieval of smooth models that can be used directly for generation of synthetic seismograms using the ray method. In addition, this type of smoothing limits the rise of instabilities related to the poor resolving power of the data. V P/V S ratios calculated from P and S models display generally instabilities related to the different ray-coverages of compressional andmore » shear waves. However, V P/V S ratios are important for correct identification of rock types and this study introduces a new methodology based on adding some coupling (i.e., proportionality) between P and S models which stabilizes the V P/V S models around some average preset value determined from the data. Tests of the technique with synthetic data show that this additional coupling regularizes effectively the resulting models.« less

Solid-State 87Sr NMR Spectroscopy at Natural Abundance and High Magnetic Field Strength.

PubMed

Faucher, Alexandra; Terskikh, Victor V; Ye, Eric; Bernard, Guy M; Wasylishen, Roderick E

2015-12-10

Twenty-five strontium-containing solids were characterized via (87)Sr NMR spectroscopy at natural abundance and high magnetic field strength (B0 = 21.14 T). Strontium nuclear quadrupole coupling constants in these compounds are sensitive to the strontium site symmetry and range from 0 to 50.5 MHz. An experimental (87)Sr chemical shift scale is proposed, and available data indicate a chemical shift range of approximately 550 ppm, from -200 to +350 ppm relative to Sr(2+)(aq). In general, magnetic shielding increased with strontium coordination number. Experimentally measured chemical shift anisotropy is reported for stationary samples of solid powdered SrCl2·6H2O, SrBr2·6H2O, and SrCO3, with δaniso((87)Sr) values of +28, +26, and -65 ppm, respectively. NMR parameters were calculated using CASTEP, a gauge including projector augmented wave (GIPAW) DFT-based program, which addresses the periodic nature of solids using plane-wave basis sets. Calculated NMR parameters are in good agreement with those measured.

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

Yu, Kuang; Libisch, Florian; Carter, Emily A., E-mail: eac@princeton.edu

We report a new implementation of the density functional embedding theory (DFET) in the VASP code, using the projector-augmented-wave (PAW) formalism. Newly developed algorithms allow us to efficiently perform optimized effective potential optimizations within PAW. The new algorithm generates robust and physically correct embedding potentials, as we verified using several test systems including a covalently bound molecule, a metal surface, and bulk semiconductors. We show that with the resulting embedding potential, embedded cluster models can reproduce the electronic structure of point defects in bulk semiconductors, thereby demonstrating the validity of DFET in semiconductors for the first time. Compared to ourmore » previous version, the new implementation of DFET within VASP affords use of all features of VASP (e.g., a systematic PAW library, a wide selection of functionals, a more flexible choice of U correction formalisms, and faster computational speed) with DFET. Furthermore, our results are fairly robust with respect to both plane-wave and Gaussian type orbital basis sets in the embedded cluster calculations. This suggests that the density functional embedding method is potentially an accurate and efficient way to study properties of isolated defects in semiconductors.« less

[Basic research on vocal fold dynamics: three-dimensional vibration analysis of human and canine larynges].

PubMed

Döllinger, M; Rosanowski, F; Eysholdt, U; Lohscheller, J

2008-12-01

The understanding of normal and pathological vocal fold dynamics is the basis for a pathophysiological motivated voice therapy. Crucial vocal fold dynamics concerning voice production occur at the medial part of the vocal fold which is seen as the most critical region of mucosal wave propagation. Due to the limited size of the larynx the possibilities of laryngeal imaging by endoscopic techniques are limited. This work describes an experimental set-up that enables quantification of the entire medial and superior vocal fold surface using excised human and in vivo canine larynges. The data obtained enable analysis of vocal fold deflections, velocities, and mucosal wave propagation. The reciprocal dependencies can be examined and different areas of vocal fold dynamics located. The vertical components obscured in clinical endoscopy can be visualized. This is not negligible. In particular it is shown that the vertical deflection, which cannot be observed by clinical examination, plays an important part in the dynamics and therefore cannot be omitted for therapeutic procedures. The theoretically assumed entrainment and influence of the two main vibration modes enabling normal phonation is confirmed.

Modeling of trim panels in the energy finite element analysis

NASA Astrophysics Data System (ADS)

Moravaeji, Seyed-Javid

Modeling a trim panel is divided into finding the power exchange through two different paths: (i) the connection of the outer and inner panels (ii) through the layers directly. The vibrational power exchanged through the mounts is modeled as the connection of two parallel plates connected via a beam. Wave matrices representing plates and beams are derived separately; then a matrix method is proposed to solve for the wave amplitudes and hence the vibrational power exchange between the plates accordingly. A closed form formula for the case of connection of two identical plates is derived. For the power transmission loss directly through the layers, first transfer matrices representing layers made of different materials is considered. New matrices for a porous layer are derived. A method of finding the layered structure transfer matrix is proposed. It is concluded that in general a single isotropic layer cannot replace a structure accurately. Finally, on the basis of an equivalent transfer matrix, an optimization process for is proposed to replace the panel by a suitable set of layers.

Spectral analysis of localized rotating waves in parabolic systems.

PubMed

Beyn, Wolf-Jürgen; Otten, Denny

2018-04-13

In this paper, we study the spectra and Fredholm properties of Ornstein-Uhlenbeck operators [Formula: see text]where [Formula: see text] is the profile of a rotating wave satisfying [Formula: see text] as [Formula: see text], the map [Formula: see text] is smooth and the matrix [Formula: see text] has eigenvalues with positive real parts and commutes with the limit matrix [Formula: see text] The matrix [Formula: see text] is assumed to be skew-symmetric with eigenvalues (λ 1 ,…,λ d )=(±i σ 1 ,…,±i σ k ,0,…,0). The spectra of these linearized operators are crucial for the nonlinear stability of rotating waves in reaction-diffusion systems. We prove under appropriate conditions that every [Formula: see text] satisfying the dispersion relation [Formula: see text]belongs to the essential spectrum [Formula: see text] in L p For values Re λ to the right of the spectral bound for [Formula: see text], we show that the operator [Formula: see text] is Fredholm of index 0, solve the identification problem for the adjoint operator [Formula: see text] and formulate the Fredholm alternative. Moreover, we show that the set [Formula: see text]belongs to the point spectrum [Formula: see text] in L p We determine the associated eigenfunctions and show that they decay exponentially in space. As an application, we analyse spinning soliton solutions which occur in the Ginzburg-Landau equation and compute their numerical spectra as well as associated eigenfunctions. Our results form the basis for investigating the nonlinear stability of rotating waves in higher space dimensions and truncations to bounded domains. This article is part of the themed issue 'Stability of nonlinear waves and patterns and related topics'. © 2018 The Author(s).

Vertical shear-wave velocity profiles generated from spectral analysis of surface waves : field examples

DOT National Transportation Integrated Search

2003-04-01

Surface wave (Rayleigh wave) seismic data were acquired at six separate bridge sites in southeast Missouri. Each acquired surface wave data set was processed (spectral analysis of surface waves; SASW) and transformed into a site-specific vertical she...

SAR imaging and hydrodynamic analysis of ocean bottom topographic waves

NASA Astrophysics Data System (ADS)

Zheng, Quanan; Li, Li; Guo, Xiaogang; Ge, Yong; Zhu, Dayong; Li, Chunyan

2006-09-01

The satellite synthetic aperture radar (SAR) images display wave-like patterns of the ocean bottom topographic features at the south outlet of Taiwan Strait (TS). Field measurements indicate that the most TS water body is vertically stratified. However, SAR imaging models available were developed for homogeneous waters. Hence explaining SAR imaging mechanisms of bottom features in a stratified ocean is beyond the scope of those models. In order to explore these mechanisms and to determine the quantitative relations between the SAR imagery and the bottom features, a two-dimensional, three-layer ocean model with sinusoidal bottom topographic features is developed. Analytical solutions and inferences of the momentum equations of the ocean model lead to the following conditions. (1) In the lower layer, the topography-induced waves (topographic waves hereafter) exist in the form of stationary waves, which satisfy a lower boundary resonance condition σ = kC0, here σ is an angular frequency of the stationary waves, k is a wavenumber of bottom topographic corrugation, and C0 is a background current speed. (2) As internal waves, the topographic waves may propagate vertically to the upper layer with an unchanged wavenumber k, if a frequency relation N3 < σ < N2 is satisfied, here N2 and N3 are the Brunt-Wäisälä frequencies of middle layer and upper layer, respectively. (3) The topographic waves are extremely amplified if an upper layer resonance condition is satisfied. The SAR image of topographic waves is derived on the basis of current-modulated small wave spectra. The results indicate that the topographic waves on SAR images have the same wavelength of bottom topographic corrugation, and the imagery brightness peaks are either inphase or antiphase with respect to the topographic corrugation, depending on a sign of a coupling factor. These theoretical predictions are verified by field observations. The results of this study provide a physical basis for quantitative interpretation of SAR images of bottom topographic waves in the stratified ocean.

GRACILE: a comprehensive climatology of atmospheric gravity wave parameters based on satellite limb soundings

NASA Astrophysics Data System (ADS)

Ern, Manfred; Trinh, Quang Thai; Preusse, Peter; Gille, John C.; Mlynczak, Martin G.; Russell, James M., III; Riese, Martin

2018-04-01

Gravity waves are one of the main drivers of atmospheric dynamics. The spatial resolution of most global atmospheric models, however, is too coarse to properly resolve the small scales of gravity waves, which range from tens to a few thousand kilometers horizontally, and from below 1 km to tens of kilometers vertically. Gravity wave source processes involve even smaller scales. Therefore, general circulation models (GCMs) and chemistry climate models (CCMs) usually parametrize the effect of gravity waves on the global circulation. These parametrizations are very simplified. For this reason, comparisons with global observations of gravity waves are needed for an improvement of parametrizations and an alleviation of model biases. We present a gravity wave climatology based on atmospheric infrared limb emissions observed by satellite (GRACILE). GRACILE is a global data set of gravity wave distributions observed in the stratosphere and the mesosphere by the infrared limb sounding satellite instruments High Resolution Dynamics Limb Sounder (HIRDLS) and Sounding of the Atmosphere using Broadband Emission Radiometry (SABER). Typical distributions (zonal averages and global maps) of gravity wave vertical wavelengths and along-track horizontal wavenumbers are provided, as well as gravity wave temperature variances, potential energies and absolute momentum fluxes. This global data set captures the typical seasonal variations of these parameters, as well as their spatial variations. The GRACILE data set is suitable for scientific studies, and it can serve for comparison with other instruments (ground-based, airborne, or other satellite instruments) and for comparison with gravity wave distributions, both resolved and parametrized, in GCMs and CCMs. The GRACILE data set is available as supplementary data at https://doi.org/10.1594/PANGAEA.879658.

Using a mass media campaign to raise women's awareness of the link between alcohol and cancer: cross-sectional pre-intervention and post-intervention evaluation surveys

PubMed Central

Dixon, Helen G; Scully, Maree L; Miller, Jessica R; Patterson, Carla; Hood, Rebecca; Slevin, Terry J

2015-01-01

Objectives To evaluate the effectiveness of a population-based, statewide public health intervention designed to improve women's awareness and knowledge of the link between alcohol and cancer. Design Cross-sectional tracking surveys conducted pre-intervention and post-intervention (waves I and III of campaign). Setting Western Australia. Participants Cross-sectional samples of Western Australian women aged 25–54 years before the campaign (n=136) and immediately after wave I (n=206) and wave III (n=155) of the campaign. Intervention The ‘Alcohol and Cancer’ mass media campaign ran from May 2010 to May 2011 and consisted of three waves of paid television advertising with supporting print advertisements. Main outcome measures Campaign awareness; knowledge of drinking guidelines and the link between alcohol and cancer; intentions towards drinking. Results Prompted recognition of the campaign increased from 67% following wave I to 81% following wave III (adjusted OR (adj OR)=2.31, 95% CI 1.33 to 4.00, p=0.003). Improvements in women's knowledge that drinking alcohol on a regular basis increases cancer risk were found following wave I (adj OR=2.60, 95% CI 1.57 to 4.30, p<0.001) and wave III (adj OR=4.88, 95% CI 2.55 to 9.36, p<0.001) compared with baseline. Knowledge of the recommended number of standard drinks for low risk in the long term increased between baseline and wave I (adj OR=1.68, 95% CI 1.02 to 2.76, p=0.041), but not baseline and wave III (adj OR=1.42, 95% CI 0.84 to 2.39, p=0.191). Among women who drink alcohol, the proportion expressing intentions to reduce alcohol consumption increased significantly between baseline and wave III (adj OR=2.38, 95% CI 1.11 to 5.12, p=0.026). However, no significant reductions in recent drinking behaviour were found following the campaign. Conclusions Results indicate a population-based mass media campaign can reach the target audience and raise awareness of links between alcohol and cancer, and knowledge of drinking guidelines. However, a single campaign may be insufficient to measurably curb drinking behaviour in a culture where pro-alcohol social norms and product marketing are pervasive. PMID:25762231

Multivariate statistical data analysis methods for detecting baroclinic wave interactions in the thermally driven rotating annulus

NASA Astrophysics Data System (ADS)

von Larcher, Thomas; Harlander, Uwe; Alexandrov, Kiril; Wang, Yongtai

2010-05-01

Experiments on baroclinic wave instabilities in a rotating cylindrical gap have been long performed, e.g., to unhide regular waves of different zonal wave number, to better understand the transition to the quasi-chaotic regime, and to reveal the underlying dynamical processes of complex wave flows. We present the application of appropriate multivariate data analysis methods on time series data sets acquired by the use of non-intrusive measurement techniques of a quite different nature. While the high accurate Laser-Doppler-Velocimetry (LDV ) is used for measurements of the radial velocity component at equidistant azimuthal positions, a high sensitive thermographic camera measures the surface temperature field. The measurements are performed at particular parameter points, where our former studies show that kinds of complex wave patterns occur [1, 2]. Obviously, the temperature data set has much more information content as the velocity data set due to the particular measurement techniques. Both sets of time series data are analyzed by using multivariate statistical techniques. While the LDV data sets are studied by applying the Multi-Channel Singular Spectrum Analysis (M - SSA), the temperature data sets are analyzed by applying the Empirical Orthogonal Functions (EOF ). Our goal is (a) to verify the results yielded with the analysis of the velocity data and (b) to compare the data analysis methods. Therefor, the temperature data are processed in a way to become comparable to the LDV data, i.e. reducing the size of the data set in such a manner that the temperature measurements would imaginary be performed at equidistant azimuthal positions only. This approach initially results in a great loss of information. But applying the M - SSA to the reduced temperature data sets enable us to compare the methods. [1] Th. von Larcher and C. Egbers, Experiments on transitions of baroclinic waves in a differentially heated rotating annulus, Nonlinear Processes in Geophysics, 2005, 12, 1033-1041, NPG Print: ISSN 1023-5809, NPG Online: ISSN 1607-7946 [2] U. Harlander, Th. von Larcher, Y. Wang and C. Egbers, PIV- and LDV-measurements of baroclinic wave interactions in a thermally driven rotating annulus, Experiments in Fluids, 2009, DOI: 10.1007/s00348-009-0792-5

Derivation of a formula for the resonance integral for a nonorthogonal basis set

PubMed Central

Yim, Yung-Chang; Eyring, Henry

1981-01-01

In a self-consistent field calculation, a formula for the off-diagonal matrix elements of the core Hamiltonian is derived for a nonorthogonal basis set by a polyatomic approach. A set of parameters is then introduced for the repulsion integral formula of Mataga-Nishimoto to fit the experimental data. The matrix elements computed for the nonorthogonal basis set in the π-electron approximation are transformed to those for an orthogonal basis set by the Löwdin symmetrical orthogonalization. PMID:16593009

Coupled cluster calculations for static and dynamic polarizabilities of C60

NASA Astrophysics Data System (ADS)

Kowalski, Karol; Hammond, Jeff R.; de Jong, Wibe A.; Sadlej, Andrzej J.

2008-12-01

New theoretical predictions for the static and frequency dependent polarizabilities of C60 are reported. Using the linear response coupled cluster approach with singles and doubles and a basis set especially designed to treat the molecular properties in external electric field, we obtained 82.20 and 83.62 Å3 for static and dynamic (λ =1064 nm) polarizabilities. These numbers are in a good agreement with experimentally inferred data of 76.5±8 and 79±4 Å3 [R. Antoine et al., J. Chem. Phys.110, 9771 (1999); A. Ballard et al., J. Chem. Phys.113, 5732 (2000)]. The reported results were obtained with the highest wave function-based level of theory ever applied to the C60 system.

Sparse representation of Gravitational Sound

NASA Astrophysics Data System (ADS)

Rebollo-Neira, Laura; Plastino, A.

2018-03-01

Gravitational Sound clips produced by the Laser Interferometer Gravitational-Wave Observatory (LIGO) and the Massachusetts Institute of Technology (MIT) are considered within the particular context of data reduction. We advance a procedure to this effect and show that these types of signals can be approximated with high quality using significantly fewer elementary components than those required within the standard orthogonal basis framework. Furthermore, a local measure sparsity is shown to render meaningful information about the variation of a signal along time, by generating a set of local sparsity values which is much smaller than the dimension of the signal. This point is further illustrated by recourse to a more complex signal, generated by Milde Science Communication to divulge Gravitational Sound in the form of a ring tone.

Effects of Second-Order Sum- and Difference-Frequency Wave Forces on the Motion Response of a Tension-Leg Platform Considering the Set-down Motion

NASA Astrophysics Data System (ADS)

Wang, Bin; Tang, Yougang; Li, Yan; Cai, Runbo

2018-04-01

This paper presents a study on the motion response of a tension-leg platform (TLP) under first- and second-order wave forces, including the mean-drift force, difference and sum-frequency forces. The second-order wave force is calculated using the full-field quadratic transfer function (QTF). The coupled effect of the horizontal motions, such as surge, sway and yaw motions, and the set-down motion are taken into consideration by the nonlinear restoring matrix. The time-domain analysis with 50-yr random sea state is performed. A comparison of the results of different case studies is made to assess the influence of second-order wave force on the motions of the platform. The analysis shows that the second-order wave force has a major impact on motions of the TLP. The second-order difference-frequency wave force has an obvious influence on the low-frequency motions of surge and sway, and also will induce a large set-down motion which is an important part of heave motion. Besides, the second-order sum-frequency force will induce a set of high-frequency motions of roll and pitch. However, little influence of second-order wave force is found on the yaw motion.

Simulation of breaking waves using the high-order spectral method with laboratory experiments: wave-breaking energy dissipation

NASA Astrophysics Data System (ADS)

Seiffert, Betsy R.; Ducrozet, Guillaume

2018-01-01

We examine the implementation of a wave-breaking mechanism into a nonlinear potential flow solver. The success of the mechanism will be studied by implementing it into the numerical model HOS-NWT, which is a computationally efficient, open source code that solves for the free surface in a numerical wave tank using the high-order spectral (HOS) method. Once the breaking mechanism is validated, it can be implemented into other nonlinear potential flow models. To solve for wave-breaking, first a wave-breaking onset parameter is identified, and then a method for computing wave-breaking associated energy loss is determined. Wave-breaking onset is calculated using a breaking criteria introduced by Barthelemy et al. (J Fluid Mech https://arxiv.org/pdf/1508.06002.pdf, submitted) and validated with the experiments of Saket et al. (J Fluid Mech 811:642-658, 2017). Wave-breaking energy dissipation is calculated by adding a viscous diffusion term computed using an eddy viscosity parameter introduced by Tian et al. (Phys Fluids 20(6): 066,604, 2008, Phys Fluids 24(3), 2012), which is estimated based on the pre-breaking wave geometry. A set of two-dimensional experiments is conducted to validate the implemented wave breaking mechanism at a large scale. Breaking waves are generated by using traditional methods of evolution of focused waves and modulational instability, as well as irregular breaking waves with a range of primary frequencies, providing a wide range of breaking conditions to validate the solver. Furthermore, adjustments are made to the method of application and coefficient of the viscous diffusion term with negligible difference, supporting the robustness of the eddy viscosity parameter. The model is able to accurately predict surface elevation and corresponding frequency/amplitude spectrum, as well as energy dissipation when compared with the experimental measurements. This suggests the model is capable of calculating wave-breaking onset and energy dissipation successfully for a wide range of breaking conditions. The model is also able to successfully calculate the transfer of energy between frequencies due to wave focusing and wave breaking. This study is limited to unidirectional waves but provides a valuable basis for future application of the wave-breaking model to a multidirectional wave field. By including parameters for removing energy due to wave-breaking into a nonlinear potential flow solver, the risk of developing numerical instabilities due to an overturning wave is decreased, thereby increasing the application range of the model, including calculating more extreme sea states. A computationally efficient and accurate model for the generation of a nonlinear random wave field is useful for predicting the dynamic response of offshore vessels and marine renewable energy devices, predicting loads on marine structures, and in the study of open ocean wave generation and propagation in a realistic environment.

A guided wave sensor enabling simultaneous wavenumber-frequency analysis for both lamb and shear-horizontal waves

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

Ren, Baiyang; Cho, Hwanjeong; Lissenden, Cliff J.

Guided waves in plate-like structures have been widely investigated for structural health monitoring. Lamb waves and shear horizontal (SH) waves, two commonly used types of waves in plates, provide different benefits for the detection of various types of defects and material degradation. However, there are few sensors that can detect both Lamb and SH waves and also resolve their modal content, namely the wavenumber-frequency spectrum. A sensor that can detect both waves is desirable to take full advantage of both types of waves in order to improve sensitivity to different discontinuity geometries. As a result, we demonstrate that polyvinylidene difluoridemore » (PVDF) film provides the basis for a multi-element array sensor that detects both Lamb and SH waves and also measures their modal content, i.e., the wavenumber-frequency spectrum.« less

A guided wave sensor enabling simultaneous wavenumber-frequency analysis for both lamb and shear-horizontal waves

DOE PAGES

Ren, Baiyang; Cho, Hwanjeong; Lissenden, Cliff J.

2017-03-01

Guided waves in plate-like structures have been widely investigated for structural health monitoring. Lamb waves and shear horizontal (SH) waves, two commonly used types of waves in plates, provide different benefits for the detection of various types of defects and material degradation. However, there are few sensors that can detect both Lamb and SH waves and also resolve their modal content, namely the wavenumber-frequency spectrum. A sensor that can detect both waves is desirable to take full advantage of both types of waves in order to improve sensitivity to different discontinuity geometries. As a result, we demonstrate that polyvinylidene difluoridemore » (PVDF) film provides the basis for a multi-element array sensor that detects both Lamb and SH waves and also measures their modal content, i.e., the wavenumber-frequency spectrum.« less

Waves and Tsunami Project

ERIC Educational Resources Information Center

Frashure, K. M.; Chen, R. F.; Stephen, R. A.; Bolmer, T.; Lavin, M.; Strohschneider, D.; Maichle, R.; Micozzi, N.; Cramer, C.

2007-01-01

Demonstrating wave processes quantitatively in the classroom using standard classroom tools (such as Slinkys and wave tanks) can be difficult. For example, waves often travel too fast for students to actually measure amplitude or wavelength. Also, when teaching propagating waves, reflections from the ends set up standing waves, which can confuse…

The exact thermal rotational spectrum of a two-dimensional rigid rotor obtained using Gaussian wave packet dynamics

NASA Technical Reports Server (NTRS)

Reimers, J. R.; Heller, E. J.

1985-01-01

The exact thermal rotational spectrum of a two-dimensional rigid rotor is obtained using Gaussian wave packet dynamics. The spectrum is obtained by propagating, without approximation, infinite sets of Gaussian wave packets. These sets are constructed so that collectively they have the correct periodicity, and indeed, are coherent states appropriate to this problem. Also, simple, almost classical, approximations to full wave packet dynamics are shown to give results which are either exact or very nearly exact. Advantages of the use of Gaussian wave packet dynamics over conventional linear response theory are discussed.

An algorithm for solving the perturbed gas dynamic equations

NASA Technical Reports Server (NTRS)

Davis, Sanford

1993-01-01

The present application of a compact, higher-order central-difference approximation to the linearized Euler equations illustrates the multimodal character of these equations by means of computations for acoustic, vortical, and entropy waves. Such dissipationless central-difference methods are shown to propagate waves exhibiting excellent phase and amplitude resolution on the basis of relatively large time-steps; they can be applied to wave problems governed by systems of first-order partial differential equations.

Scalar wave-optical reconstruction of plenoptic camera images.

PubMed

Junker, André; Stenau, Tim; Brenner, Karl-Heinz

2014-09-01

We investigate the reconstruction of plenoptic camera images in a scalar wave-optical framework. Previous publications relating to this topic numerically simulate light propagation on the basis of ray tracing. However, due to continuing miniaturization of hardware components it can be assumed that in combination with low-aperture optical systems this technique may not be generally valid. Therefore, we study the differences between ray- and wave-optical object reconstructions of true plenoptic camera images. For this purpose we present a wave-optical reconstruction algorithm, which can be run on a regular computer. Our findings show that a wave-optical treatment is capable of increasing the detail resolution of reconstructed objects.

Hydrodynamic Characteristics and Strength Analysis of a Novel Dot-matrix Oscillating Wave Energy Converter

NASA Astrophysics Data System (ADS)

Shao, Meng; Xiao, Chengsi; Sun, Jinwei; Shao, Zhuxiao; Zheng, Qiuhong

2017-12-01

The paper analyzes hydrodynamic characteristics and the strength of a novel dot-matrix oscillating wave energy converter, which is in accordance with nowadays’ research tendency: high power, high efficiency, high reliability and low cost. Based on three-dimensional potential flow theory, the paper establishes motion control equations of the wave energy converter unit and calculates wave loads and motions. On this basis, a three-dimensional finite element model of the device is built to check its strength. Through the analysis, it can be confirmed that the WEC is feasible and the research results could be a reference for wave energy’s exploration and utilization.

The solitary wave solution of coupled Klein-Gordon-Zakharov equations via two different numerical methods

NASA Astrophysics Data System (ADS)

Dehghan, Mehdi; Nikpour, Ahmad

2013-09-01

In this research, we propose two different methods to solve the coupled Klein-Gordon-Zakharov (KGZ) equations: the Differential Quadrature (DQ) and Globally Radial Basis Functions (GRBFs) methods. In the DQ method, the derivative value of a function with respect to a point is directly approximated by a linear combination of all functional values in the global domain. The principal work in this method is the determination of weight coefficients. We use two ways for obtaining these coefficients: cosine expansion (CDQ) and radial basis functions (RBFs-DQ), the former is a mesh-based method and the latter categorizes in the set of meshless methods. Unlike the DQ method, the GRBF method directly substitutes the expression of the function approximation by RBFs into the partial differential equation. The main problem in the GRBFs method is ill-conditioning of the interpolation matrix. Avoiding this problem, we study the bases introduced in Pazouki and Schaback (2011) [44]. Some examples are presented to compare the accuracy and easy implementation of the proposed methods. In numerical examples, we concentrate on Inverse Multiquadric (IMQ) and second-order Thin Plate Spline (TPS) radial basis functions. The variable shape parameter (exponentially and random) strategies are applied in the IMQ function and the results are compared with the constant shape parameter.

Streamflow variation of forest covered catchments

NASA Astrophysics Data System (ADS)

Gribovszki, Z.; Kalicz, P.; Kucsara, M.

2003-04-01

Rainfall concentration and runoff, otherwise rainfall-runoff processes, which cause river water discharge fluctuation, is one of the basic questions of hydrology. Several social-economy demands have a strong connection with small or bigger rivers from the point of view both quantity and quality of the water. Gratification or consideration of these demands is complicated substantially that we have still poor knowledge about our stream-flow regime. Water resources mainly stem from upper watersheds. These upper watersheds are the basis of the water concentration process; therefore we have to improve our knowledge about hydrological processes coming up in these territories. In this article we present runoff regime of two small catchments on the basis of one year data. Both catchments have a similar magnitude 0.6 and 0.9 km^2. We have been analyzed in detail some hydrological elements: features of rainfall, discharge, rainfall induced flooding waves and basic discharge in rainless periods. Variances of these parameters have been analyzed in relation to catchments surface, vegetation coverage and forest management. Result data set well enforce our knowledge about small catchments hydrological processes. On the basis of these fundamentals we can plan more established the management of these lands (forest practices, civil engineering works, and usage of natural water resources).

An Efficient Multiscale Finite-Element Method for Frequency-Domain Seismic Wave Propagation

DOE PAGES

Gao, Kai; Fu, Shubin; Chung, Eric T.

2018-02-13

The frequency-domain seismic-wave equation, that is, the Helmholtz equation, has many important applications in seismological studies, yet is very challenging to solve, particularly for large geological models. Iterative solvers, domain decomposition, or parallel strategies can partially alleviate the computational burden, but these approaches may still encounter nontrivial difficulties in complex geological models where a sufficiently fine mesh is required to represent the fine-scale heterogeneities. We develop a novel numerical method to solve the frequency-domain acoustic wave equation on the basis of the multiscale finite-element theory. We discretize a heterogeneous model with a coarse mesh and employ carefully constructed high-order multiscalemore » basis functions to form the basis space for the coarse mesh. Solved from medium- and frequency-dependent local problems, these multiscale basis functions can effectively capture themedium’s fine-scale heterogeneity and the source’s frequency information, leading to a discrete system matrix with a much smaller dimension compared with those from conventional methods.We then obtain an accurate solution to the acoustic Helmholtz equation by solving only a small linear system instead of a large linear system constructed on the fine mesh in conventional methods.We verify our new method using several models of complicated heterogeneities, and the results show that our new multiscale method can solve the Helmholtz equation in complex models with high accuracy and extremely low computational costs.« less

An Efficient Multiscale Finite-Element Method for Frequency-Domain Seismic Wave Propagation

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

Gao, Kai; Fu, Shubin; Chung, Eric T.

The frequency-domain seismic-wave equation, that is, the Helmholtz equation, has many important applications in seismological studies, yet is very challenging to solve, particularly for large geological models. Iterative solvers, domain decomposition, or parallel strategies can partially alleviate the computational burden, but these approaches may still encounter nontrivial difficulties in complex geological models where a sufficiently fine mesh is required to represent the fine-scale heterogeneities. We develop a novel numerical method to solve the frequency-domain acoustic wave equation on the basis of the multiscale finite-element theory. We discretize a heterogeneous model with a coarse mesh and employ carefully constructed high-order multiscalemore » basis functions to form the basis space for the coarse mesh. Solved from medium- and frequency-dependent local problems, these multiscale basis functions can effectively capture themedium’s fine-scale heterogeneity and the source’s frequency information, leading to a discrete system matrix with a much smaller dimension compared with those from conventional methods.We then obtain an accurate solution to the acoustic Helmholtz equation by solving only a small linear system instead of a large linear system constructed on the fine mesh in conventional methods.We verify our new method using several models of complicated heterogeneities, and the results show that our new multiscale method can solve the Helmholtz equation in complex models with high accuracy and extremely low computational costs.« less

Approximations to complete basis set-extrapolated, highly correlated non-covalent interaction energies.

PubMed

Mackie, Iain D; DiLabio, Gino A

2011-10-07

The first-principles calculation of non-covalent (particularly dispersion) interactions between molecules is a considerable challenge. In this work we studied the binding energies for ten small non-covalently bonded dimers with several combinations of correlation methods (MP2, coupled-cluster single double, coupled-cluster single double (triple) (CCSD(T))), correlation-consistent basis sets (aug-cc-pVXZ, X = D, T, Q), two-point complete basis set energy extrapolations, and counterpoise corrections. For this work, complete basis set results were estimated from averaged counterpoise and non-counterpoise-corrected CCSD(T) binding energies obtained from extrapolations with aug-cc-pVQZ and aug-cc-pVTZ basis sets. It is demonstrated that, in almost all cases, binding energies converge more rapidly to the basis set limit by averaging the counterpoise and non-counterpoise corrected values than by using either counterpoise or non-counterpoise methods alone. Examination of the effect of basis set size and electron correlation shows that the triples contribution to the CCSD(T) binding energies is fairly constant with the basis set size, with a slight underestimation with CCSD(T)∕aug-cc-pVDZ compared to the value at the (estimated) complete basis set limit, and that contributions to the binding energies obtained by MP2 generally overestimate the analogous CCSD(T) contributions. Taking these factors together, we conclude that the binding energies for non-covalently bonded systems can be accurately determined using a composite method that combines CCSD(T)∕aug-cc-pVDZ with energy corrections obtained using basis set extrapolated MP2 (utilizing aug-cc-pVQZ and aug-cc-pVTZ basis sets), if all of the components are obtained by averaging the counterpoise and non-counterpoise energies. With such an approach, binding energies for the set of ten dimers are predicted with a mean absolute deviation of 0.02 kcal/mol, a maximum absolute deviation of 0.05 kcal/mol, and a mean percent absolute deviation of only 1.7%, relative to the (estimated) complete basis set CCSD(T) results. Use of this composite approach to an additional set of eight dimers gave binding energies to within 1% of previously published high-level data. It is also shown that binding within parallel and parallel-crossed conformations of naphthalene dimer is predicted by the composite approach to be 9% greater than that previously reported in the literature. The ability of some recently developed dispersion-corrected density-functional theory methods to predict the binding energies of the set of ten small dimers was also examined. © 2011 American Institute of Physics

Large-Scale Computation of Nuclear Magnetic Resonance Shifts for Paramagnetic Solids Using CP2K.

PubMed

Mondal, Arobendo; Gaultois, Michael W; Pell, Andrew J; Iannuzzi, Marcella; Grey, Clare P; Hutter, Jürg; Kaupp, Martin

2018-01-09

Large-scale computations of nuclear magnetic resonance (NMR) shifts for extended paramagnetic solids (pNMR) are reported using the highly efficient Gaussian-augmented plane-wave implementation of the CP2K code. Combining hyperfine couplings obtained with hybrid functionals with g-tensors and orbital shieldings computed using gradient-corrected functionals, contact, pseudocontact, and orbital-shift contributions to pNMR shifts are accessible. Due to the efficient and highly parallel performance of CP2K, a wide variety of materials with large unit cells can be studied with extended Gaussian basis sets. Validation of various approaches for the different contributions to pNMR shifts is done first for molecules in a large supercell in comparison with typical quantum-chemical codes. This is then extended to a detailed study of g-tensors for extended solid transition-metal fluorides and for a series of complex lithium vanadium phosphates. Finally, lithium pNMR shifts are computed for Li 3 V 2 (PO 4 ) 3 , for which detailed experimental data are available. This has allowed an in-depth study of different approaches (e.g., full periodic versus incremental cluster computations of g-tensors and different functionals and basis sets for hyperfine computations) as well as a thorough analysis of the different contributions to the pNMR shifts. This study paves the way for a more-widespread computational treatment of NMR shifts for paramagnetic materials.

Variation in Optoelectronic Properties of Azo Dye-Sensitized TiO 2 Semiconductor Interfaces with Different Adsorption Anchors: Carboxylate, Sulfonate, Hydroxyl and Pyridyl Groups

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

Zhang, Lei; Cole, Jacqueline M.; Dai, Chencheng

2014-05-28

The optoelectronic properties of four azo dye-sensitized TiO2 interfaces are systematically studied as a function of a changing dye anchoring group: carboxylate, sulfonate, hydroxyl, and pyridyl. The variation in optoelectronic properties of the free dyes and those in dye/TiO 2 nanocomposites are studied both experimentally and computationally, in the context of prospective dye-sensitized solar cell (DSSC) applications. Experimental UV/vis absorption spectroscopy, cyclic voltammetry, and DSSC device performance testing reveal a strong dependence on the nature of the anchor of the optoelectronic properties of these dyes, both in solution and as dye/TiO2 nanocomposites. First-principles calculations on both an isolated dye/TiO2 clustermore » model (using localized basis sets) and each dye modeled onto the surface of a 2D periodic TiO2 nanostructure (using plane wave basis sets) are presented. Detailed examination of these experimental and computational results, in terms of light harvesting, electron conversion and photovoltaic device performance characteristics, indicates that carboxylate is the best anchoring group, and hydroxyl is the worst, whereas sulfonate and pyridyl groups exhibit competing potential. Different sensitization solvents are found to affect critically the extent of dye adsorption achieved in the dye-sensitization of the TiO2 semiconductor, especially where the anchor is a pyridyl group.« less

Walkie-Talkie Measurements for the Speed of Radio Waves in Air

ERIC Educational Resources Information Center

Dombi, Andra; Tunyagi, Arthur; Neda, Zoltan

2013-01-01

A handheld emitter-receiver device suitable for the direct estimation of the velocity of radio waves in air is presented. The velocity of radio waves is measured using the direct time-of-flight method, without the need for any tedious and precise settings. The results for two measurement series are reported. Both sets of results give an estimate…

Orthogonal polynomial projectors for the Projector Augmented Wave (PAW) formalism.

NASA Astrophysics Data System (ADS)

Holzwarth, N. A. W.; Matthews, G. E.; Tackett, A. R.; Dunning, R. B.

1998-03-01

The PAW method for density functional electronic structure calculations developed by Blöchl(Phys. Rev. B 50), 17953 (1994) and also used by our group(Phys. Rev. B 55), 2005 (1997) has numerical advantages of a pseudopotential technique while retaining the physics of an all-electron formalism. We describe a new method for generating the necessary set of atom-centered projector and basis functions, based on choosing the projector functions from a set of orthogonal polynomials multiplied by a localizing weight factor. Numerical benefits of the new scheme result from having direct control of the shape of the projector functions and from the use of a simple repulsive local potential term to eliminate ``ghost state" problems, which can haunt calculations of this kind. We demonstrate the method by calculating the cohesive energies of CaF2 and Mo and the density of states of CaMoO4 which shows detailed agreement with LAPW results over a 66 eV range of energy including upper core, valence, and conduction band states.

Discontinuous Galerkin algorithms for fully kinetic plasmas

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

Juno, J.; Hakim, A.; TenBarge, J.

Here, we present a new algorithm for the discretization of the non-relativistic Vlasov–Maxwell system of equations for the study of plasmas in the kinetic regime. Using the discontinuous Galerkin finite element method for the spatial discretization, we obtain a high order accurate solution for the plasma's distribution function. Time stepping for the distribution function is done explicitly with a third order strong-stability preserving Runge–Kutta method. Since the Vlasov equation in the Vlasov–Maxwell system is a high dimensional transport equation, up to six dimensions plus time, we take special care to note various features we have implemented to reduce the costmore » while maintaining the integrity of the solution, including the use of a reduced high-order basis set. A series of benchmarks, from simple wave and shock calculations, to a five dimensional turbulence simulation, are presented to verify the efficacy of our set of numerical methods, as well as demonstrate the power of the implemented features.« less

Discontinuous Galerkin algorithms for fully kinetic plasmas

DOE PAGES

Juno, J.; Hakim, A.; TenBarge, J.; ...

2017-10-10

Here, we present a new algorithm for the discretization of the non-relativistic Vlasov–Maxwell system of equations for the study of plasmas in the kinetic regime. Using the discontinuous Galerkin finite element method for the spatial discretization, we obtain a high order accurate solution for the plasma's distribution function. Time stepping for the distribution function is done explicitly with a third order strong-stability preserving Runge–Kutta method. Since the Vlasov equation in the Vlasov–Maxwell system is a high dimensional transport equation, up to six dimensions plus time, we take special care to note various features we have implemented to reduce the costmore » while maintaining the integrity of the solution, including the use of a reduced high-order basis set. A series of benchmarks, from simple wave and shock calculations, to a five dimensional turbulence simulation, are presented to verify the efficacy of our set of numerical methods, as well as demonstrate the power of the implemented features.« less

Wave Velocities in Hydrocarbons and Hydrocarbon Saturated - Applications to Eor Monitoring.

NASA Astrophysics Data System (ADS)

Wang, Zhijing

In order to effectively utilize many new seismic technologies and interpret the results, acoustic properties of both reservoir fluids and rocks must be well understood. It is the main purpose of this dissertation to investigate acoustic wave velocities in different hydrocarbons and hydrocarbon saturated rocks under various reservoir conditions. The investigation consists of six laboratory experiments, followed by a series of theoretical and application analyses. All the experiments involve acoustic velocity measurements in hydrocarbons and rocks with different hydrocarbons, using the ultrasonic pulse-transmission methods, at elevated temperatures and pressures. In the experiments, wave velocities are measured versus both temperature and pressure in 50 hydrocarbons. The relations among the acoustic velocity, temperature, pressure, API gravity, and the molecular weight of the hydrocarbons are studied, and empirical equations are established which allow one to calculate the acoustic velocities in hydrocarbons with known API gravities. Wave velocities in hydrocarbon mixtures are related to the composition and the velocities in the components. The experimental results are also analyzed in terms of various existing theories and models of the liquid state. Wave velocities are also measured in various rocks saturated with different hydrocarbons. The compressional wave velocities in rocks saturated with pure hydrocarbons increase with increasing the carbon number of the hydrocarbons. They decrease markedly in all the heavy hydrocarbon saturated rocks as temperature increases. Such velocity decreases set the petrophysical basis for in-situ seismic monitoring thermal enhanced oil recovery processes. The effects of carbon dioxide flooding and different pore fluids on wave velocities in rocks are also investigated. It is highly possible that there exist reflections of seismic waves at the light-heavy oil saturation interfaces in-situ. It is also possible to use seismic methods to monitor carbon dioxide flooding processes. Velocity dispersions are analyzed theoretically in rocks saturated with different pore fluids. The results are discussed in terms of the Biot theory and the "local flow" mechanism. Applications of the results and the applicability of using seismic methods to monitor various enhanced oil recovery and production processes are also discussed.

Mediterranean space-time extremes of wind wave sea states

NASA Astrophysics Data System (ADS)

Barbariol, Francesco; Carniel, Sandro; Sclavo, Mauro; Marcello Falcieri, Francesco; Bonaldo, Davide; Bergamasco, Andrea; Benetazzo, Alvise

2014-05-01

Traditionally, wind wave sea states during storms have been observed, modeled, and predicted mostly in the time domain, i.e. at a fixed point. In fact, the standard statistical models used in ocean waves analysis rely on the implicit assumption of long-crested waves. Nevertheless, waves in storms are mainly short-crested. Hence, spatio-temporal features of the wave field are crucial to accurately model the sea state characteristics and to provide reliable predictions, particurly of wave extremes. Indeed, the experimental evidence provided by novel instrumentations, e.g. WASS (Wave Acquisition Stereo System), showed that the maximum sea surface elevation gathered in time over an area, i.e. the space-time extreme, is larger than that one measured in time at a point, i.e. the time extreme. Recently, stochastic models used to estimate maxima of multidimensional Gaussian random fields have been applied to ocean waves statistics. These models are based either on Piterbarg's theorem or Adler and Taylor's Euler Characteristics approach. Besides a probability of exceedance of a certain threshold, they can provide the expected space-time extreme of a sea state, as long as space-time wave features (i.e. some parameters of the directional variance density spectrum) are known. These models have been recently validated against WASS observation from fixed and moving platforms. In this context, our focus was modeling and predicting extremes of wind waves during storms. Thus, to intensively gather space-time extremes data over the Mediterranean region, we used directional spectra provided by the numerical wave model SWAN (Simulating WAves Nearshore). Therefore, we set up a 6x6 km2 resolution grid entailing most of the Mediterranean Sea and we forced it with COSMO-I7 high resolution (7x7 km2) hourly wind fields, within 2007-2013 period. To obtain the space-time features, i.e. the spectral parameters, at each grid node and over the 6 simulated years, we developed a modified version of the SWAN model, the SWAN Space-Time (SWAN-ST). SWAN-ST results were post-processed to obtain the expected space-time extremes over the model domain. To this end, we applied the stochastic model of Fedele, developed starting from Adler and Taylor's approach, which we found to be more accurate and versatile with respect to Piterbarg's theorem. Results we obtained provide an alternative sight on Mediterranean extreme wave climate, which could represent the first step towards operationl forecasting of space-time wave extremes, on the one hand, and the basis for a novel statistical standard wave model, on the other. These results may benefit marine designers, seafarers and other subjects operating at sea and exposed to the frequent and severe hazard represented by extreme wave conditions.

Correlation consistent valence basis sets for use with the Stuttgart-Dresden-Bonn relativistic effective core potentials: The atoms Ga-Kr and In-Xe

NASA Astrophysics Data System (ADS)

Martin, Jan M. L.; Sundermann, Andreas

2001-02-01

We propose large-core correlation-consistent (cc) pseudopotential basis sets for the heavy p-block elements Ga-Kr and In-Xe. The basis sets are of cc-pVTZ and cc-pVQZ quality, and have been optimized for use with the large-core (valence-electrons only) Stuttgart-Dresden-Bonn (SDB) relativistic pseudopotentials. Validation calculations on a variety of third-row and fourth-row diatomics suggest them to be comparable in quality to the all-electron cc-pVTZ and cc-pVQZ basis sets for lighter elements. Especially the SDB-cc-pVQZ basis set in conjunction with a core polarization potential (CPP) yields excellent agreement with experiment for compounds of the later heavy p-block elements. For accurate calculations on Ga (and, to a lesser extent, Ge) compounds, explicit treatment of 13 valence electrons appears to be desirable, while it seems inevitable for In compounds. For Ga and Ge, we propose correlation consistent basis sets extended for (3d) correlation. For accurate calculations on organometallic complexes of interest to homogenous catalysis, we recommend a combination of the standard cc-pVTZ basis set for first- and second-row elements, the presently derived SDB-cc-pVTZ basis set for heavier p-block elements, and for transition metals, the small-core [6s5p3d] Stuttgart-Dresden basis set-relativistic effective core potential combination supplemented by (2f1g) functions with exponents given in the Appendix to the present paper.

Effect of ECG filter settings on J-waves.

PubMed

Nakagawa, Mikiko; Tsunemitsu, Chie; Katoh, Sayo; Kamiyama, Yukari; Sano, Nario; Ezaki, Kaori; Miyazaki, Hiroko; Teshima, Yasushi; Yufu, Kunio; Takahashi, Naohiko; Saikawa, Tetsunori

2014-01-01

While J-waves were observed in healthy populations, variations in their reported incidence may be partly explicable by the ECG filter setting. We obtained resting 12-lead ECG recordings in 665 consecutive patients and enrolled 112 (56 men, 56 women, mean age 59.3±16.1years) who manifested J-waves on ECGs acquired with a 150-Hz low-pass filter. We then studied the J-waves on individual ECGs to look for morphological changes when 25-, 35-, 75-, 100-, and 150Hz filters were used. The notching observed with the 150-Hz filter changed to slurring (42%) or was eliminated (28%) with the 25-Hz filter. Similarly, the slurring seen with the 150-Hz filter was eliminated on 71% of ECGs recorded with the 25-Hz filter. The amplitude of J-waves was significantly lower with 25- and 35-Hz than 75-, 100-, and 150-Hz filters (p<0.0001). The ECG filter setting significantly affects the J-wave morphology. © 2013.

A Nonparametric Approach to Automated S-Wave Picking

NASA Astrophysics Data System (ADS)

Rawles, C.; Thurber, C. H.

2014-12-01

Although a number of very effective P-wave automatic pickers have been developed over the years, automatic picking of S waves has remained more challenging. Most automatic pickers take a parametric approach, whereby some characteristic function (CF), e.g. polarization or kurtosis, is determined from the data and the pick is estimated from the CF. We have adopted a nonparametric approach, estimating the pick directly from the waveforms. For a particular waveform to be auto-picked, the method uses a combination of similarity to a set of seismograms with known S-wave arrivals and dissimilarity to a set of seismograms that do not contain S-wave arrivals. Significant effort has been made towards dealing with the problem of S-to-P conversions. We have evaluated the effectiveness of our method by testing it on multiple sets of microearthquake seismograms with well-determined S-wave arrivals for several areas around the world, including fault zones and volcanic regions. In general, we find that the results from our auto-picker are consistent with reviewed analyst picks 90% of the time at the 0.2 s level and 80% of the time at the 0.1 s level, or better. For most of the large datasets we have analyzed, our auto-picker also makes far more S-wave picks than were made previously by analysts. We are using these enlarged sets of high-quality S-wave picks to refine tomographic inversions for these areas, resulting in substantial improvement in the quality of the S-wave images. We will show examples from New Zealand, Hawaii, and California.

Hybrid Grid and Basis Set Approach to Quantum Chemistry DMRG

NASA Astrophysics Data System (ADS)

Stoudenmire, Edwin Miles; White, Steven

We present a new approach for using DMRG for quantum chemistry that combines the advantages of a basis set with that of a grid approximation. Because DMRG scales linearly for quasi-one-dimensional systems, it is feasible to approximate the continuum with a fine grid in one direction while using a standard basis set approach for the transverse directions. Compared to standard basis set methods, we reach larger systems and achieve better scaling when approaching the basis set limit. The flexibility and reduced costs of our approach even make it feasible to incoporate advanced DMRG techniques such as simulating real-time dynamics. Supported by the Simons Collaboration on the Many-Electron Problem.

On the propagation and multiple reflections of a blast wave travelling through a dusty gas in a closed box

NASA Astrophysics Data System (ADS)

Lappa, Marcello; Drikakis, Dimitris; Kokkinakis, Ioannis

2017-03-01

This paper concerns the propagation of shock waves in an enclosure filled with dusty gas. The main motivation for this problem is to probe the effect on such dynamics of solid particles dispersed in the fluid medium. This subject, which has attracted so much attention over recent years given its important implications in the study of the structural stability of systems exposed to high-energy internal detonations, is approached here in the framework of a hybrid numerical two-way coupled Eulerian-Lagrangian methodology. In particular, insights are sought by considering a relatively simple archetypal setting corresponding to a shock wave originating from a small spherical region initialized on the basis of available analytic solutions. The response of the system is explored numerically with respect to several parameters, including the blast intensity (via the related value of the initial shock Mach number), the solid mass fraction (mass load), and the particle size (Stokes number). Results are presented in terms of pressure-load diagrams. Beyond practical applications, it is shown that a kaleidoscope of fascinating patterns is produced by the "triadic" relationships among multiple shock reflection events and particle-fluid and particle-wall interaction dynamics. These would be of great interest to researchers and scientists interested in fundamental problems relating to the general theory of pattern formation in complex nonlinear multiphase systems.

Solid-state EPR strategies for the structural characterization of paramagnetic NO adducts of frustrated Lewis pairs (FLPs)

NASA Astrophysics Data System (ADS)

de Oliveira, Marcos; Wiegand, Thomas; Elmer, Lisa-Maria; Sajid, Muhammad; Kehr, Gerald; Erker, Gerhard; Magon, Claudio José; Eckert, Hellmut

2015-03-01

Anisotropic interactions present in three new nitroxide radicals prepared by N,N addition of NO to various borane-phosphane frustrated Lewis pairs (FLPs) have been characterized by continuous-wave (cw) and pulsed X-band EPR spectroscopies in solid FLP-hydroxylamine matrices at 100 K. Anisotropic g-tensor values and 11B, 14N, and 31P hyperfine coupling tensor components have been extracted from continuous-wave lineshape analyses, electron spin echo envelope modulation (ESEEM), and hyperfine sublevel correlation spectroscopy (HYSCORE) experiments with the help of computer simulation techniques. Suitable fitting constraints are developed on the basis of density functional theory (DFT) calculations. These calculations reveal that different from the situation in standard nitroxide radicals (TEMPO), the g-tensors are non-coincident with any of the nuclear hyperfine interaction tensors. The determination of these interaction parameters turns out to be successful, as the cw- and pulse EPR experiments are highly complementary in informational content. While the continuous-wave lineshape is largely influenced by the anisotropic hyperfine coupling to 14N and 31P, the ESEEM and HYSCORE spectra contain important information about the 11B hyperfine coupling and nuclear electric quadrupolar interaction. The set of cw- and pulsed EPR experiments, with fitting constraints developed by DFT calculations, defines an efficient strategy for the structural analysis of paramagnetic FLP adducts.

Solid-state EPR strategies for the structural characterization of paramagnetic NO adducts of frustrated Lewis pairs (FLPs)

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

Oliveira, Marcos de; Magon, Claudio José; Wiegand, Thomas

2015-03-28

Anisotropic interactions present in three new nitroxide radicals prepared by N,N addition of NO to various borane-phosphane frustrated Lewis pairs (FLPs) have been characterized by continuous-wave (cw) and pulsed X-band EPR spectroscopies in solid FLP-hydroxylamine matrices at 100 K. Anisotropic g-tensor values and {sup 11}B, {sup 14}N, and {sup 31}P hyperfine coupling tensor components have been extracted from continuous-wave lineshape analyses, electron spin echo envelope modulation (ESEEM), and hyperfine sublevel correlation spectroscopy (HYSCORE) experiments with the help of computer simulation techniques. Suitable fitting constraints are developed on the basis of density functional theory (DFT) calculations. These calculations reveal that differentmore » from the situation in standard nitroxide radicals (TEMPO), the g-tensors are non-coincident with any of the nuclear hyperfine interaction tensors. The determination of these interaction parameters turns out to be successful, as the cw- and pulse EPR experiments are highly complementary in informational content. While the continuous-wave lineshape is largely influenced by the anisotropic hyperfine coupling to {sup 14}N and {sup 31}P, the ESEEM and HYSCORE spectra contain important information about the {sup 11}B hyperfine coupling and nuclear electric quadrupolar interaction. The set of cw- and pulsed EPR experiments, with fitting constraints developed by DFT calculations, defines an efficient strategy for the structural analysis of paramagnetic FLP adducts.« less

Changes in Extreme Events: from GCM Output to Social, Economic and Ecological Impacts

NASA Astrophysics Data System (ADS)

Tebaldi, C.; Meehl, G. A.

2006-12-01

Extreme events can deeply affect social and natural systems. The current generation of global climate model is producing information that can be directly used to characterize future changes in extreme events, and through a further step their impacts, despite their still relatively coarse resolution. It is important to define extreme indicators consistently with what we expect GCM to be able to represent reliably. We use two examples from our work, heat waves and frost days, that well describe different aspects of the analysis of extremes from GCM output. Frost days are "mild extremes" and their definition and computation is straightforward. GCMs can represent them accurately and display a strong consistent signal of change. The impacts of these changes will be extremely relevant for ecosystems and agriculture. Heat waves do not have a standard definition. On the basis of historical episodes we isolate characteristics that were responsible for the worst effects on human health, for example, and analyze these characteristics in model simulations, validating the model's historical simulations. The changes in these characteristics can then be easily translated in expected differential impacts on public health. Work in progress goes in the direction of better characterization of "heat waves" taking into account jointly a set of variables like maximum and minimum temperatures and humidity, better addressing the biological vulnerabilities of the populations at risk.

Determining arterial wave transit time from a single aortic pressure pulse in rats: vascular impulse response analysis.

PubMed

Chang, Ru-Wen; Chang, Chun-Yi; Lai, Liang-Chuan; Wu, Ming-Shiou; Young, Tai-Horng; Chen, Yih-Sharng; Wang, Chih-Hsien; Chang, Kuo-Chu

2017-01-19

Arterial wave transit time (τ w ) in the lower body circulation is an effective biomarker of cardiovascular risk that substantially affects systolic workload imposed on the heart. This study evaluated a method for determining τ w from the vascular impulse response on the basis of the measured aortic pressure and an assumed triangular flow (Q tri ). The base of the unknown Q tri was constructed with a duration set equal to ejection time. The timing of the peak triangle was derived using a fourth-order derivative of the pressure waveform. Values of τ w s obtained using Q tri were compared with those obtained from the measure aortic flow wave (Q m ). Healthy rats (n = 27), rats with chronic kidney disease (CKD; n = 22), and rats with type 1 (n = 22) or type 2 (n = 11) diabetes were analyzed. The cardiovascular conditions in the CKD rats and both diabetic groups were characterized by a decrease in τ w s. The following significant relation was observed (P < 0.0001): τ w triQ  = -1.5709 + 1.0604 × τ w mQ (r 2  = 0.9641). Our finding indicates that aortic impulse response can be an effective method for the estimation of arterial τ w by using a single pressure recording together with the assumed Q tri .

Ab initio molecular dynamics simulation of LiBr association in water

NASA Astrophysics Data System (ADS)

Izvekov, Sergei; Philpott, Michael R.

2000-12-01

A computationally economical scheme which unifies the density functional description of an ionic solute and the classical description of a solvent was developed. The density functional part of the scheme comprises Car-Parrinello and related formalisms. The substantial saving in the computer time is achieved by performing the ab initio molecular dynamics of the solute electronic structure in a relatively small basis set constructed from lowest energy Kohn-Sham orbitals calculated for a single anion in vacuum, instead of using plane wave basis. The methodology permits simulation of an ionic solution for longer time scales while keeping accuracy in the prediction of the solute electronic structure. As an example the association of the Li+-Br- ion-pair system in water is studied. The results of the combined molecular dynamics simulation are compared with that obtained from the classical simulation with ion-ion interaction described by the pair potential of Born-Huggins-Mayer type. The comparison reveals an important role played by the polarization of the Br- ion in the dynamics of ion pair association.

Angular Momentum Content of the ρ Meson in Lattice QCD

NASA Astrophysics Data System (ADS)

Glozman, Leonid Ya.; Lang, C. B.; Limmer, Markus

2009-09-01

The variational method allows one to study the mixing of interpolators with different chiral transformation properties in the nonperturbatively determined physical state. It is then possible to define and calculate in a gauge-invariant manner the chiral as well as the partial wave content of the quark-antiquark component of a meson in the infrared, where mass is generated. Using a unitary transformation from the chiral basis to the LJ2S+1 basis one may extract a partial wave content of a meson. We present results for the ground state of the ρ meson using quenched simulations as well as simulations with nf=2 dynamical quarks, all for lattice spacings close to 0.15 fm. We point out that these results indicate a simple S13-wave composition of the ρ meson in the infrared, like in the SU(6) flavor-spin quark model.

SUPRATHERMAL SOLAR WIND ELECTRONS AND LANGMUIR TURBULENCE

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

Kim, Sunjung; Yoon, Peter H.; Choe, G. S.

2016-09-01

The steady-state model recently put forth for the solar wind electron velocity distribution function during quiet time conditions, was originally composed of three population electrons (core, halo, and superhalo) with the core remaining nonresonant with any plasma waves while the halo and superhalo separately maintained steady-state resonance with whistler- and Langmuir-frequency range fluctuations, respectively. However, a recent paper demonstrates that whistler-range fluctuations in fact have no significant contribution. The present paper represents a consummation of the model in that a self-consistent model of the suprathermal electron population, which encompasses both the halo and the superhalo, is constructed solely on themore » basis of the Langmuir fluctuation spectrum. Numerical solutions to steady-state particle and wave kinetic equations are obtained on the basis of an initial trial electron distribution and Langmuir wave spectrum. Such a finding offers a self-consistent explanation for the observed steady-state electron distribution in the solar wind.« less

Angular momentum content of the rho meson in lattice QCD.

PubMed

Glozman, Leonid Ya; Lang, C B; Limmer, Markus

2009-09-18

The variational method allows one to study the mixing of interpolators with different chiral transformation properties in the nonperturbatively determined physical state. It is then possible to define and calculate in a gauge-invariant manner the chiral as well as the partial wave content of the quark-antiquark component of a meson in the infrared, where mass is generated. Using a unitary transformation from the chiral basis to the ;{2S+1}L_{J} basis one may extract a partial wave content of a meson. We present results for the ground state of the rho meson using quenched simulations as well as simulations with n_{f} = 2 dynamical quarks, all for lattice spacings close to 0.15 fm. We point out that these results indicate a simple ;{3}S_{1}-wave composition of the rho meson in the infrared, like in the SU(6) flavor-spin quark model.

Fokker-Planck electron diffusion caused by an obliquely propagating electromagnetic wave packet of narrow bandwidth

NASA Technical Reports Server (NTRS)

Hizanidis, Kyriakos

1989-01-01

The relativistic motion of electrons in an intense electromagnetic wave packet propagating obliquely to a uniform magnetic field is analytically studied on the basis of the Fokker-Planck-Kolmogorov (FPK) approach. The wavepacket consists of circularly polarized electron-cyclotron waves. The dynamical system in question is shown to be reducible to one with three degrees of freedom. Within the framework of the Hamiltonian analysis the nonlinear diffusion tensor is derived, and it is shown that this tensor can be separated into zeroth-, first-, and second-order parts with respect to the relative bandwidth. The zeroth-order part describes diffusive acceleration along lines of constant unperturbed Hamiltonian. The second-order part, which corresponds to the longest time scale, describes diffusion across those lines. A possible transport theory is outlined on the basis of this separation of the time scales.

Ab initio calculation of one-nucleon halo states

NASA Astrophysics Data System (ADS)

Rodkin, D. M.; Tchuvil'sky, Yu M.

2018-02-01

We develop an approach to microscopic and ab initio description of clustered systems, states with halo nucleon and one-nucleon resonances. For these purposes a basis combining ordinary shell-model components and cluster-channel terms is built up. The transformation of clustered wave functions to the uniform Slater-determinant type is performed using the concept of cluster coefficients. The resulting basis of orthonormalized wave functions is used for calculating the eigenvalues and the eigenvectors of Hamiltonians built in the framework of ab initio approaches. Calculations of resonance and halo states of 5He, 9Be and 9B nuclei demonstrate that the approach is workable and labor-saving.

Collinear and vector interaction of light waves in nonlinear optical crystals KTiOPO4("KTP"), Ba2NaNb5O15 ("banana")

NASA Astrophysics Data System (ADS)

Deinekina, N. A.; Korosteleva, I. A.; Kravchenko, O. V.; Faleev, D. S.

2016-11-01

Esents the research results of biaxial crystals with mm2 symmetry class. These crystals were used for determining regularities of nonlinear conversion of broadband optical emission on the basis of collinear and vector light waves interactions of different nature. The quantities of the basis nonlinear optical characteristics of "KTP" (KTiOPO4) and "banana" (Ba2NaNb5O15) crystals were calculated in case of synchronous conversion of broadband emission from the area of 0.8 - 2.8 micron to the visible spectrum of 0.4 - 0.7 micron. The nonlinear optical characteristics of "KTP" crystals are defined by their geometrical structure, the mode of interaction of light waves, and the infra-red spectrum width, that was experimentally confirmed on "KTP" crystal. The quality characteristics β were calculated for the "KTP" crystal. For "banana" crystal the angle of phase synchronism θc changes insignificantly when the observation plane is changed. It can be explained by the fact that the biaxiality of crystal is not strongly expressed, because of the basis refraction indices the conditions nz<=ny≈nx are performed.

On the completeness and the linear dependence of the Cartesian multipole series in representing the solution to the Helmholtz equation.

PubMed

Liu, Yangfan; Bolton, J Stuart

2016-08-01

The (Cartesian) multipole series, i.e., the series comprising monopole, dipoles, quadrupoles, etc., can be used, as an alternative to the spherical or cylindrical wave series, in representing sound fields in a wide range of problems, such as source radiation, sound scattering, etc. The proofs of the completeness of the spherical and cylindrical wave series in these problems are classical results, and it is also generally agreed that the Cartesian multipole series spans the same space as the spherical waves: a rigorous mathematical proof of that statement has, however, not been presented. In the present work, such a proof of the completeness of the Cartesian multipole series, both in two and three dimensions, is given, and the linear dependence relations among different orders of multipoles are discussed, which then allows one to easily extract a basis from the multipole series. In particular, it is concluded that the multipoles comprising the two highest orders in the series form a basis of the whole series, since the multipoles of all the lower source orders can be expressed as a linear combination of that basis.

Density functional theory calculations of the lowest energy quintet and triplet states of model hemes: role of functional, basis set, and zero-point energy corrections.

PubMed

Khvostichenko, Daria; Choi, Andrew; Boulatov, Roman

2008-04-24

We investigated the effect of several computational variables, including the choice of the basis set, application of symmetry constraints, and zero-point energy (ZPE) corrections, on the structural parameters and predicted ground electronic state of model 5-coordinate hemes (iron(II) porphines axially coordinated by a single imidazole or 2-methylimidazole). We studied the performance of B3LYP and B3PW91 with eight Pople-style basis sets (up to 6-311+G*) and B97-1, OLYP, and TPSS functionals with 6-31G and 6-31G* basis sets. Only hybrid functionals B3LYP, B3PW91, and B97-1 reproduced the quintet ground state of the model hemes. With a given functional, the choice of the basis set caused up to 2.7 kcal/mol variation of the quintet-triplet electronic energy gap (DeltaEel), in several cases, resulting in the inversion of the sign of DeltaEel. Single-point energy calculations with triple-zeta basis sets of the Pople (up to 6-311G++(2d,2p)), Ahlrichs (TZVP and TZVPP), and Dunning (cc-pVTZ) families showed the same trend. The zero-point energy of the quintet state was approximately 1 kcal/mol lower than that of the triplet, and accounting for ZPE corrections was crucial for establishing the ground state if the electronic energy of the triplet state was approximately 1 kcal/mol less than that of the quintet. Within a given model chemistry, effects of symmetry constraints and of a "tense" structure of the iron porphine fragment coordinated to 2-methylimidazole on DeltaEel were limited to 0.3 kcal/mol. For both model hemes the best agreement with crystallographic structural data was achieved with small 6-31G and 6-31G* basis sets. Deviation of the computed frequency of the Fe-Im stretching mode from the experimental value with the basis set decreased in the order: nonaugmented basis sets, basis sets with polarization functions, and basis sets with polarization and diffuse functions. Contraction of Pople-style basis sets (double-zeta or triple-zeta) affected the results insignificantly for iron(II) porphyrin coordinated with imidazole. Poor performance of a "locally dense" basis set with a large number of basis functions on the Fe center was observed in calculation of quintet-triplet gaps. Our results lead to a series of suggestions for density functional theory calculations of quintet-triplet energy gaps in ferrohemes with a single axial imidazole; these suggestions are potentially applicable for other transition-metal complexes.

High-Resolution Large-Field-of-View Ultrasound Breast Imager

DTIC Science & Technology

2012-06-01

plane waves all having the same wave vector magnitude 0k but propagating in different directions . This observation forms the mathematical basis of the...origin of the object Fourier space and is oriented opposite the propagation direction of the probing plane wave field. Moreover, the 43 radius of...in water. Each element was electrically tuned to match to the 50-Ohm impedance of an RF Amplifier powered by a 4.0 MHz electrical signal from a

The non-Gaussian joint probability density function of slope and elevation for a nonlinear gravity wave field. [in ocean surface

NASA Technical Reports Server (NTRS)

Huang, N. E.; Long, S. R.; Bliven, L. F.; Tung, C.-C.

1984-01-01

On the basis of the mapping method developed by Huang et al. (1983), an analytic expression for the non-Gaussian joint probability density function of slope and elevation for nonlinear gravity waves is derived. Various conditional and marginal density functions are also obtained through the joint density function. The analytic results are compared with a series of carefully controlled laboratory observations, and good agreement is noted. Furthermore, the laboratory wind wave field observations indicate that the capillary or capillary-gravity waves may not be the dominant components in determining the total roughness of the wave field. Thus, the analytic results, though derived specifically for the gravity waves, may have more general applications.

Space-Borne Radio-Sounding Investigations Facilitated by the Virtual Wave Observatory (VWO)

NASA Technical Reports Server (NTRS)

Benson, Robert F.; Fung, Shing F.; Bilitza,Dieter; Garcia, Leonard N.; Shao, Xi; Galkin, Ivan A.

2011-01-01

The goal of the Virtual Wave Observatory (VWO) is to provide userfriendly access to heliophysics wave data. While the VWO initially emphasized the vast quantity of wave data obtained from passive receivers, the VWO infrastructure can also be used to access active sounder data sets. Here we use examples from some half-million Alouette-2, ISIS-1, and ISIS-2 digital topside-sounder ionograms to demonstrate the desirability of such access to the actual ionograms for investigations of both natural and sounder-stimulated plasma-wave phenomena. By this demonstration, we wish to encourage investigators to make other valuable space-borne sounder data sets accessible via the VWO.

Discordant U waves in the setting of hyperkalaemia.

PubMed

Chhabra, Lovely; Spodick, David H

2013-07-04

Physiological U wave genesis occurs likely secondary to either late repolarisation of Purkinje fibres, or late repolarisation of some myocardial cells and/or delayed after depolarisation of the ventricular wall occurring during ventricular filling. Hypokalaemia has a well-known association with pathological 'U wave' which actually combines with the T wave (TU complex) and results from slowing of phase 3 of the action potential with resultant electrical interaction between the three myocardial layers. U waves usually tend to disappear in the setting of hyperkalaemia. We report an unusual case where hyperkalaemia and discordant U waves coexisted. We believe that this may have occurred as a result of partial clinical adaptation of cardiac myocytes to the long-standing effects of hyperkalaemia as the patient had underlying history of chronic kidney disease. We also discuss the possible mechanisms of the U wave genesis and the importance of different U wave morphologies encountered in the real clinical practice.

High-precision timing of 42 millisecond pulsars with the European Pulsar Timing Array

NASA Astrophysics Data System (ADS)

Desvignes, G.; Caballero, R. N.; Lentati, L.; Verbiest, J. P. W.; Champion, D. J.; Stappers, B. W.; Janssen, G. H.; Lazarus, P.; Osłowski, S.; Babak, S.; Bassa, C. G.; Brem, P.; Burgay, M.; Cognard, I.; Gair, J. R.; Graikou, E.; Guillemot, L.; Hessels, J. W. T.; Jessner, A.; Jordan, C.; Karuppusamy, R.; Kramer, M.; Lassus, A.; Lazaridis, K.; Lee, K. J.; Liu, K.; Lyne, A. G.; McKee, J.; Mingarelli, C. M. F.; Perrodin, D.; Petiteau, A.; Possenti, A.; Purver, M. B.; Rosado, P. A.; Sanidas, S.; Sesana, A.; Shaifullah, G.; Smits, R.; Taylor, S. R.; Theureau, G.; Tiburzi, C.; van Haasteren, R.; Vecchio, A.

2016-05-01

We report on the high-precision timing of 42 radio millisecond pulsars (MSPs) observed by the European Pulsar Timing Array (EPTA). This EPTA Data Release 1.0 extends up to mid-2014 and baselines range from 7-18 yr. It forms the basis for the stochastic gravitational-wave background, anisotropic background, and continuous-wave limits recently presented by the EPTA elsewhere. The Bayesian timing analysis performed with TEMPONEST yields the detection of several new parameters: seven parallaxes, nine proper motions and, in the case of six binary pulsars, an apparent change of the semimajor axis. We find the NE2001 Galactic electron density model to be a better match to our parallax distances (after correction from the Lutz-Kelker bias) than the M2 and M3 models by Schnitzeler. However, we measure an average uncertainty of 80 per cent (fractional) for NE2001, three times larger than what is typically assumed in the literature. We revisit the transverse velocity distribution for a set of 19 isolated and 57 binary MSPs and find no statistical difference between these two populations. We detect Shapiro delay in the timing residuals of PSRs J1600-3053 and J1918-0642, implying pulsar and companion masses m_p=1.22_{-0.35}^{+0.5} M_{⊙}, m_c = 0.21_{-0.04}^{+0.06} M_{⊙} and m_p=1.25_{-0.4}^{+0.6} M_{⊙}, m_c = 0.23_{-0.05}^{+0.07} M_{⊙}, respectively. Finally, we use the measurement of the orbital period derivative to set a stringent constraint on the distance to PSRs J1012+5307 and J1909-3744, and set limits on the longitude of ascending node through the search of the annual-orbital parallax for PSRs J1600-3053 and J1909-3744.

Simulation of breaking waves using the high-order spectral method with laboratory experiments: Wave-breaking onset

NASA Astrophysics Data System (ADS)

Seiffert, Betsy R.; Ducrozet, Guillaume; Bonnefoy, Félicien

2017-11-01

This study investigates a wave-breaking onset criteria to be implemented in the non-linear potential flow solver HOS-NWT. The model is a computationally efficient, open source code, which solves for the free surface in a numerical wave tank using the High-Order Spectral (HOS) method. The goal of this study is to determine the best method to identify the onset of random single and multiple breaking waves over a large domain at the exact time they occur. To identify breaking waves, a breaking onset criteria based on the ratio of local energy flux velocity to the local crest velocity, introduced by Barthelemy et al. (2017) is selected. The breaking parameter is uniquely applied in the numerical model in that calculations of the breaking onset criteria ratio are not made only at the location of the wave crest, but at every point in the domain and at every time step. This allows the model to calculate the onset of a breaking wave the moment it happens, and without knowing anything about the wave a priori. The application of the breaking criteria at every point in the domain and at every time step requires the phase velocity to be calculated instantaneously everywhere in the domain and at every time step. This is achieved by calculating the instantaneous phase velocity using the Hilbert transform and dispersion relation. A comparison between more traditional crest-tracking techniques shows the calculation of phase velocity using Hilbert transform at the location of the breaking wave crest provides a good approximation of crest velocity. The ability of the selected wave breaking criteria to predict single and multiple breaking events in two dimensions is validated by a series of large-scale experiments. Breaking waves are generated by energy focusing and modulational instability methods, with a wide range of primary frequencies. Steep irregular waves which lead to breaking waves, and irregular waves with an energy focusing wave superimposed are also generated. This set of waves provides a wide range of breaking-wave strengths, types and scales for validation of the model. A comparison of calculations made using HOS-NWT with experimental measurements show that the model is successful at predicting the occurrence of wave breaking, as well as accurately calculating breaking onset time and location. Although the current study is limited to a unidirectional wave field, the success of the wave-breaking model presented provides the basis for application of the model in a multidirectional wave field. By including wave breaking onset with the addition of an appropriate energy dissipation model into HOS-NWT, we can increase the application range of the model, as well as decrease the occurrence of numerical instabilities that are associated with breaking waves in a potential flow solver. An accurate description of the wave field is useful for predicting the dynamic response of offshore vessels and marine renewable energy devices, predicting loads on marine structures and the general physics of ocean waves, for example.

Detecting Lamb waves with broadband acousto-ultrasonic signals in composite structures

NASA Technical Reports Server (NTRS)

Kautz, Harold E.

1992-01-01

Lamb waves can be produced and detected in ceramic matrix composites (CMC) and metal matrix composites (MMC) plates using the acousto-ultrasonic configuration employing broadband transducers. Experimental dispersion curves of lowest symmetric and lowest antisymmetric modes behave in a manner analogous to the graphite/polymer theoretical curves. In this study a basis has been established for analyzing Lamb wave velocities for characterizing composite plates. Lamb wave disperison curves and group velocities were correlated with variations in axial stiffness and shear stiffness in MMC and CMC. For CMCs, interfacial shear strength was also correlated with the first antisymmetric Lamb mode.

Detecting Lamb waves with broad-band acousto-ultrasonic signals in composite structures

NASA Technical Reports Server (NTRS)

Kautz, Harold E.

1992-01-01

Lamb waves can be produced and detected in ceramic matrix composites (CMC) and metal matrix composites (MMC) plates using the acousto-ultrasonic configuration employing broadband transducers. Experimental dispersion curves of lowest symmetric and antisymmetric modes behave in a manner analogous to the graphite/polymer theoretical curves. In this study a basis has been established for analyzing Lamb wave velocities for characterizing composite plates. Lamb wave dispersion curves and group velocities were correlated with variations in axial stiffness and shear stiffness in MMC and CMC. For CMC, interfacial shear strength was also correlated with the first antisymmetric Lamb mode.

Near Hartree-Fock quality GTO basis sets for the second-row atoms

NASA Technical Reports Server (NTRS)

Partridge, Harry

1987-01-01

Energy optimized, near Hartree-Fock quality Gaussian basis sets ranging in size from (17s12p) to (20s15p) are presented for the ground states of the second-row atoms for Na(2P), Na(+), Na(-), Mg(3P), P(-), S(-), and Cl(-). In addition, optimized supplementary functions are given for the ground state basis sets to describe the negative ions, and the excited Na(2P) and Mg(3P) atomic states. The ratios of successive orbital exponents describing the inner part of the 1s and 2p orbitals are found to be nearly independent of both nuclear charge and basis set size. This provides a method of obtaining good starting estimates for other basis set optimizations.

Seismic random noise attenuation method based on empirical mode decomposition of Hausdorff dimension

NASA Astrophysics Data System (ADS)

Yan, Z.; Luan, X.

2017-12-01

Introduction Empirical mode decomposition (EMD) is a noise suppression algorithm by using wave field separation, which is based on the scale differences between effective signal and noise. However, since the complexity of the real seismic wave field results in serious aliasing modes, it is not ideal and effective to denoise with this method alone. Based on the multi-scale decomposition characteristics of the signal EMD algorithm, combining with Hausdorff dimension constraints, we propose a new method for seismic random noise attenuation. First of all, We apply EMD algorithm adaptive decomposition of seismic data and obtain a series of intrinsic mode function (IMF)with different scales. Based on the difference of Hausdorff dimension between effectively signals and random noise, we identify IMF component mixed with random noise. Then we use threshold correlation filtering process to separate the valid signal and random noise effectively. Compared with traditional EMD method, the results show that the new method of seismic random noise attenuation has a better suppression effect. The implementation process The EMD algorithm is used to decompose seismic signals into IMF sets and analyze its spectrum. Since most of the random noise is high frequency noise, the IMF sets can be divided into three categories: the first category is the effective wave composition of the larger scale; the second category is the noise part of the smaller scale; the third category is the IMF component containing random noise. Then, the third kind of IMF component is processed by the Hausdorff dimension algorithm, and the appropriate time window size, initial step and increment amount are selected to calculate the Hausdorff instantaneous dimension of each component. The dimension of the random noise is between 1.0 and 1.05, while the dimension of the effective wave is between 1.05 and 2.0. On the basis of the previous steps, according to the dimension difference between the random noise and effective signal, we extracted the sample points, whose fractal dimension value is less than or equal to 1.05 for the each IMF components, to separate the residual noise. Using the IMF components after dimension filtering processing and the effective wave IMF components after the first selection for reconstruction, we can obtained the results of de-noising.

On the wave forcing of the semi-annual zonal wind oscillation

NASA Technical Reports Server (NTRS)

Nagpal, O. P.; Raghavarao, R.

1991-01-01

Observational evidence of rather large period waves (23-60 d) in the troposphere/stratosphere, particularly during the winter months, is presented. Wind data collected on a regular basis employing high-altitude balloons and meteorological rockets over the past few years are used. Maximum entropy methods applied to the time series of zonal wind data indicate the presence of 23-60-waves more prominently than shorter-period waves. The waves have substantial amplitudes in the stratosphere and lower mesosphere, often larger than those noted in the troposphere. The mean zonal wind in the troposphere (5-15 km altitude) during December, January, and February exhibits the presence of strong westerlies at latitudes between 8 and 21 deg N.

Cigar-shaped quarkonia under strong magnetic field

NASA Astrophysics Data System (ADS)

Suzuki, Kei; Yoshida, Tetsuya

2016-03-01

Heavy quarkonia in a homogeneous magnetic field are analyzed by using a potential model with constituent quarks. To obtain anisotropic wave functions and corresponding eigenvalues, the cylindrical Gaussian expansion method is applied, where the anisotropic wave functions are expanded by a Gaussian basis in the cylindrical coordinates. Deformation of the wave functions and the mass shifts of the S-wave heavy quarkonia (ηc, J /ψ , ηc(2 S ), ψ (2 S ) and bottomonia) are examined for the wide range of external magnetic field. The spatial structure of the wave functions changes drastically as adjacent energy levels cross each other. Possible observables in heavy-ion collision experiments and future lattice QCD simulations are also discussed.

Theory of spiral structure.

NASA Technical Reports Server (NTRS)

Lin, C. C.

1971-01-01

The question whether the galactic spiral arms are material objects or wave patterns is discussed. A semiempirical approach is adopted in presenting the concept of density waves. The theory of density waves is considered, giving attention to a survey of theoretical developments by analytical methods, the implication of a spiral pattern of density waves, spirals with moderately small pitch angle, and the origin and permanence of galactic spirals. The theoretical aspects discussed are tested against more detailed observations in the Milky Way system. It is pointed out that the density wave concept introduced by Lindblad, including the material concentration of both gas and stars, is the essential basis for the spiral structure of disk-shaped galaxies.

Relativistic Prolapse-Free Gaussian Basis Sets of Quadruple-ζ Quality: (aug-)RPF-4Z. III. The f-Block Elements.

PubMed

Teodoro, Tiago Quevedo; Visscher, Lucas; da Silva, Albérico Borges Ferreira; Haiduke, Roberto Luiz Andrade

2017-03-14

The f-block elements are addressed in this third part of a series of prolapse-free basis sets of quadruple-ζ quality (RPF-4Z). Relativistic adapted Gaussian basis sets (RAGBSs) are used as primitive sets of functions while correlating/polarization (C/P) functions are chosen by analyzing energy lowerings upon basis set increments in Dirac-Coulomb multireference configuration interaction calculations with single and double excitations of the valence spinors. These function exponents are obtained by applying the RAGBS parameters in a polynomial expression. Moreover, through the choice of C/P characteristic exponents from functions of lower angular momentum spaces, a reduction in the computational demand is attained in relativistic calculations based on the kinetic balance condition. The present study thus complements the RPF-4Z sets for the whole periodic table (Z ≤ 118). The sets are available as Supporting Information and can also be found at http://basis-sets.iqsc.usp.br .

Combination of large and small basis sets in electronic structure calculations on large systems

NASA Astrophysics Data System (ADS)

Røeggen, Inge; Gao, Bin

2018-04-01

Two basis sets—a large and a small one—are associated with each nucleus of the system. Each atom has its own separate one-electron basis comprising the large basis set of the atom in question and the small basis sets for the partner atoms in the complex. The perturbed atoms in molecules and solids model is at core of the approach since it allows for the definition of perturbed atoms in a system. It is argued that this basis set approach should be particularly useful for periodic systems. Test calculations are performed on one-dimensional arrays of H and Li atoms. The ground-state energy per atom in the linear H array is determined versus bond length.

Generalized multiscale finite-element method (GMsFEM) for elastic wave propagation in heterogeneous, anisotropic media

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

Gao, Kai; Fu, Shubin; Gibson, Richard L.

It is important to develop fast yet accurate numerical methods for seismic wave propagation to characterize complex geological structures and oil and gas reservoirs. However, the computational cost of conventional numerical modeling methods, such as finite-difference method and finite-element method, becomes prohibitively expensive when applied to very large models. We propose a Generalized Multiscale Finite-Element Method (GMsFEM) for elastic wave propagation in heterogeneous, anisotropic media, where we construct basis functions from multiple local problems for both the boundaries and interior of a coarse node support or coarse element. The application of multiscale basis functions can capture the fine scale mediummore » property variations, and allows us to greatly reduce the degrees of freedom that are required to implement the modeling compared with conventional finite-element method for wave equation, while restricting the error to low values. We formulate the continuous Galerkin and discontinuous Galerkin formulation of the multiscale method, both of which have pros and cons. Applications of the multiscale method to three heterogeneous models show that our multiscale method can effectively model the elastic wave propagation in anisotropic media with a significant reduction in the degrees of freedom in the modeling system.« less

Generalized Multiscale Finite-Element Method (GMsFEM) for elastic wave propagation in heterogeneous, anisotropic media

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

Gao, Kai, E-mail: kaigao87@gmail.com; Fu, Shubin, E-mail: shubinfu89@gmail.com; Gibson, Richard L., E-mail: gibson@tamu.edu

It is important to develop fast yet accurate numerical methods for seismic wave propagation to characterize complex geological structures and oil and gas reservoirs. However, the computational cost of conventional numerical modeling methods, such as finite-difference method and finite-element method, becomes prohibitively expensive when applied to very large models. We propose a Generalized Multiscale Finite-Element Method (GMsFEM) for elastic wave propagation in heterogeneous, anisotropic media, where we construct basis functions from multiple local problems for both the boundaries and interior of a coarse node support or coarse element. The application of multiscale basis functions can capture the fine scale mediummore » property variations, and allows us to greatly reduce the degrees of freedom that are required to implement the modeling compared with conventional finite-element method for wave equation, while restricting the error to low values. We formulate the continuous Galerkin and discontinuous Galerkin formulation of the multiscale method, both of which have pros and cons. Applications of the multiscale method to three heterogeneous models show that our multiscale method can effectively model the elastic wave propagation in anisotropic media with a significant reduction in the degrees of freedom in the modeling system.« less

Generalized multiscale finite-element method (GMsFEM) for elastic wave propagation in heterogeneous, anisotropic media

DOE PAGES

Gao, Kai; Fu, Shubin; Gibson, Richard L.; ...

2015-04-14

It is important to develop fast yet accurate numerical methods for seismic wave propagation to characterize complex geological structures and oil and gas reservoirs. However, the computational cost of conventional numerical modeling methods, such as finite-difference method and finite-element method, becomes prohibitively expensive when applied to very large models. We propose a Generalized Multiscale Finite-Element Method (GMsFEM) for elastic wave propagation in heterogeneous, anisotropic media, where we construct basis functions from multiple local problems for both the boundaries and interior of a coarse node support or coarse element. The application of multiscale basis functions can capture the fine scale mediummore » property variations, and allows us to greatly reduce the degrees of freedom that are required to implement the modeling compared with conventional finite-element method for wave equation, while restricting the error to low values. We formulate the continuous Galerkin and discontinuous Galerkin formulation of the multiscale method, both of which have pros and cons. Applications of the multiscale method to three heterogeneous models show that our multiscale method can effectively model the elastic wave propagation in anisotropic media with a significant reduction in the degrees of freedom in the modeling system.« less

Macroscopic balance model for wave rotors

NASA Technical Reports Server (NTRS)

Welch, Gerard E.

1996-01-01

A mathematical model for multi-port wave rotors is described. The wave processes that effect energy exchange within the rotor passage are modeled using one-dimensional gas dynamics. Macroscopic mass and energy balances relate volume-averaged thermodynamic properties in the rotor passage control volume to the mass, momentum, and energy fluxes at the ports. Loss models account for entropy production in boundary layers and in separating flows caused by blade-blockage, incidence, and gradual opening and closing of rotor passages. The mathematical model provides a basis for predicting design-point wave rotor performance, port timing, and machine size. Model predictions are evaluated through comparisons with CFD calculations and three-port wave rotor experimental data. A four-port wave rotor design example is provided to demonstrate model applicability. The modeling approach is amenable to wave rotor optimization studies and rapid assessment of the trade-offs associated with integrating wave rotors into gas turbine engine systems.

Spatial Statistics of Deep-Water Ambient Noise; Dispersion Relations for Sound Waves and Shear Waves

DTIC Science & Technology

2014-09-30

marine sediments. New focus is on very fine- grained sediments (silt and clay ). OBJECTIVES 1) The scientific objective of the deep-water ambient...density, grain size and overburden pressure. A new focus is on the inter-particle cohesive forces in silts and clays and their role in controlling wave...algebraic expressions. The GS theory is the basis for new research on very fine-grained sediments (silts and clays ), in which inter-granular cohesion is

Theory of electromagnetic cyclotron wave growth in a time-varying magnetoplasma

NASA Technical Reports Server (NTRS)

Gail, William B.

1990-01-01

The effect of a time-dependent perturbation in the magnetoplasma on the wave and particle populations is investigated using the Kennel-Petchek (1966) approach. Perturbations in the cold plasma density, energetic particle distribution, and resonance condition are calculated on the basis of the ideal MHD assumption given an arbitrary compressional magnetic field perturbation. An equation is derived describing the time-dependent growth rate for parallel propagating electromagnetic cyclotron waves in a time-varying magnetoplasma with perturbations superimposed on an equilibrium configuration.

A simplified method of evaluating the stress wave environment of internal equipment

NASA Technical Reports Server (NTRS)

Colton, J. D.; Desmond, T. P.

1979-01-01

A simplified method called the transfer function technique (TFT) was devised for evaluating the stress wave environment in a structure containing internal equipment. The TFT consists of following the initial in-plane stress wave that propagates through a structure subjected to a dynamic load and characterizing how the wave is altered as it is transmitted through intersections of structural members. As a basis for evaluating the TFT, impact experiments and detailed stress wave analyses were performed for structures with two or three, or more members. Transfer functions that relate the wave transmitted through an intersection to the incident wave were deduced from the predicted wave response. By sequentially applying these transfer functions to a structure with several intersections, it was found that the environment produced by the initial stress wave propagating through the structure can be approximated well. The TFT can be used as a design tool or as an analytical tool to determine whether a more detailed wave analysis is warranted.

Quantization of an electromagnetic field in two-dimensional photonic structures based on the scattering matrix formalism ( S-quantization)

NASA Astrophysics Data System (ADS)

Ivanov, K. A.; Nikolaev, V. V.; Gubaydullin, A. R.; Kaliteevski, M. A.

2017-10-01

Based on the scattering matrix formalism, we have developed a method of quantization of an electromagnetic field in two-dimensional photonic nanostructures ( S-quantization in the two-dimensional case). In this method, the fields at the boundaries of the quantization box are expanded into a Fourier series and are related with each other by the scattering matrix of the system, which is the product of matrices describing the propagation of plane waves in empty regions of the quantization box and the scattering matrix of the photonic structure (or an arbitrary inhomogeneity). The quantization condition (similarly to the onedimensional case) is formulated as follows: the eigenvalues of the scattering matrix are equal to unity, which corresponds to the fact that the set of waves that are incident on the structure (components of the expansion into the Fourier series) is equal to the set of waves that travel away from the structure (outgoing waves). The coefficients of the matrix of scattering through the inhomogeneous structure have been calculated using the following procedure: the structure is divided into parallel layers such that the permittivity in each layer varies only along the axis that is perpendicular to the layers. Using the Fourier transform, the Maxwell equations have been written in the form of a matrix that relates the Fourier components of the electric field at the boundaries of neighboring layers. The product of these matrices is the transfer matrix in the basis of the Fourier components of the electric field. Represented in a block form, it is composed by matrices that contain the reflection and transmission coefficients for the Fourier components of the field, which, in turn, constitute the scattering matrix. The developed method considerably simplifies the calculation scheme for the analysis of the behavior of the electromagnetic field in structures with a two-dimensional inhomogeneity. In addition, this method makes it possible to obviate difficulties that arise in the analysis of the Purcell effect because of the divergence of the integral describing the effective volume of the mode in open systems.

Stability of Fluvial and Gravity-flow Antidunes

NASA Astrophysics Data System (ADS)

Fedele, J. J.; Hoyal, D. C. J. D.; Demko, T. M.

2017-12-01

Antidunes develop as a consequence of interface (free surface) deformation and sediment transport feedback in supercritical flows. Fluvial (open-channel flow) antidunes have been studied extensively in the laboratory and the field, and recognized in ancient sedimentary deposits. Experiments on gravity flow (turbidity and density currents) antidunes indicate that they are more stable and long-lived than their fluvial counterpart but the mechanism controlling this stability is poorly understood. Sea floor bathymetric and subsurface data suggest that large-scale, antidune-like sediment waves are extremely common in deep-water, found in a wide range of settings and sediment characteristics. While most of these large features have been interpreted as cyclic steps, the term has been most likely overused due to the lack of recognition criteria and basic understanding on the differences between antidunes and cyclic steps formed under gravity flows. In principle, cyclic steps should be more common in confined or channel-lobe transition settings where flows tend to be more energetic or focused, while antidunes should prevail in regions of less confinement, under sheet-like or expanding flows. Using published, fluvial stable-antidune data, we show that the simplified 1D, mechanical-energy based analysis of flow over a localized fixed obstacle (Long, 1954; Baines, 1995; Kubo and Yokokawa, 2001) is inaccurate for representing flow over antidunes and their stability. Instead, a more detailed analysis of a flow along a long-wavelength (in relation to flow thickness) wavy bed that also considers the interactions between flow and sediment transport is used to infer conditions of antidune stability and the breaking of surface waves. In particular, the position of the surface wave crest in relation to the bedform crest, along with the role of average flow velocity, surface velocity, and surface wave celerity appear relevant in determining antidune instability. The analysis is extended to the case of gravity flow antidunes to explain differences with subaerial antidunes on the basis of the particularities of both velocity and density profiles in these flows. Laboratory experimental data on gravity flow antidunes are used to compare with the theory presented.

Matrix Approach of Seismic Wave Imaging: Application to Erebus Volcano

NASA Astrophysics Data System (ADS)

Blondel, T.; Chaput, J.; Derode, A.; Campillo, M.; Aubry, A.

2017-12-01

This work aims at extending to seismic imaging a matrix approach of wave propagation in heterogeneous media, previously developed in acoustics and optics. More specifically, we will apply this approach to the imaging of the Erebus volcano in Antarctica. Volcanoes are actually among the most challenging media to explore seismically in light of highly localized and abrupt variations in density and wave velocity, extreme topography, extensive fractures, and the presence of magma. In this strongly scattering regime, conventional imaging methods suffer from the multiple scattering of waves. Our approach experimentally relies on the measurement of a reflection matrix associated with an array of geophones located at the surface of the volcano. Although these sensors are purely passive, a set of Green's functions can be measured between all pairs of geophones from ice-quake coda cross-correlations (1-10 Hz) and forms the reflection matrix. A set of matrix operations can then be applied for imaging purposes. First, the reflection matrix is projected, at each time of flight, in the ballistic focal plane by applying adaptive focusing at emission and reception. It yields a response matrix associated with an array of virtual geophones located at the ballistic depth. This basis allows us to get rid of most of the multiple scattering contribution by applying a confocal filter to seismic data. Iterative time reversal is then applied to detect and image the strongest scatterers. Mathematically, it consists in performing a singular value decomposition of the reflection matrix. The presence of a potential target is assessed from a statistical analysis of the singular values, while the corresponding eigenvectors yield the corresponding target images. When stacked, the results obtained at each depth give a three-dimensional image of the volcano. While conventional imaging methods lead to a speckle image with no connection to the actual medium's reflectivity, our method enables to highlight a chimney-shaped structure inside Erebus volcano with true positive rates ranging from 80% to 95%. Although computed independently, the results at each depth are spatially consistent, substantiating their physical reliability. The identified structure is therefore likely to describe accurately the internal structure of the Erebus volcano.

Warming set stage for deadly heat wave

NASA Astrophysics Data System (ADS)

Schultz, Colin

2012-04-01

In the summer of 2010, soaring temperatures and widespread forest fires ravaged western Russia, killing 55,000 and causing $15 billion in economic losses. In the wake of the record-setting heat wave, two studies sought to identify the contribution that human activities made to the event. One showed that temperatures seen during the deadly heat wave fell within the bounds of natural variability, while another attributed the heat wave to human activity, arguing that anthropogenic warming increased the chance of record-breaking temperatures occurring. Merging the stances of both studies, Otto et al. sought to show that while human contributions to climate change did not necessarily cause the deadly heat wave, they did play a role in setting the stage for its occurrence. Using an ensemble of climate simulations, the authors assessed the expected magnitude and frequency of an event like the 2010 heat wave under both 1960s and 2000s environmental conditions. The authors found that although the average temperature in July 2010 was 5°C higher than the average July temperature from the past half decade, the deadly heat wave was within the natural variability of 1960s, as well as 2000s, climate conditions

Melde's experiment with an aquarium aerator. Rich dynamics with inexpensive apparatus

NASA Astrophysics Data System (ADS)

Graham, Mark

1998-05-01

As the basis for understanding music, quantum mechanics, and optical phenomena, standing waves are tremendously important, but instructors with a shoestring budget may not be able to do laboratories for them. However with simple modification of an inexpensive aquarium aerator costing a few dollars, instructors can take that shoestring and make standing waves.

Electronic structure and bonding of ozone

NASA Astrophysics Data System (ADS)

Kalemos, Apostolos; Mavridis, Aristides

2008-08-01

The ground and low-lying states of ozone (O3) have been studied by multireference variational methods and large basis sets. We have constructed potential energy curves along the bending coordinate for (1,2) 1A', (1,2) 1A'', (1,2) 3A', and (1,2) 3A'' symmetries, optimizing at the same time the symmetric stretching coordinate. Thirteen minima have been located whose geometrical and energetic characteristics are in very good agreement with existing experimental data. Special emphasis has been given to the interpretation of the chemical bond through valence-bond-Lewis diagrams; their appropriate use captures admirably the bonding nature of the O3 molecule. The biradical character of its ground state, adopted long ago by the scientific community, does not follow from a careful analysis of its wave function.

Wideband analytical equivalent circuit for one-dimensional periodic stacked arrays.

PubMed

Molero, Carlos; Rodríguez-Berral, Raúl; Mesa, Francisco; Medina, Francisco; Yakovlev, Alexander B

2016-01-01

A wideband equivalent circuit is proposed for the accurate analysis of scattering from a set of stacked slit gratings illuminated by a plane wave with transverse magnetic or electric polarization that impinges normally or obliquely along one of the principal planes of the structure. The slit gratings are printed on dielectric slabs of arbitrary thickness, including the case of closely spaced gratings that interact by higher-order modes. A Π-circuit topology is obtained for a pair of coupled arrays, with fully analytical expressions for all the circuit elements. This equivalent Π circuit is employed as the basis to derive the equivalent circuit of finite stacks with any given number of gratings. Analytical expressions for the Brillouin diagram and the Bloch impedance are also obtained for infinite periodic stacks.

Periodic density functional theory investigation of the uranyl ion sorption on three mineral surfaces: a comparative study.

PubMed

Roques, Jérôme; Veilly, Edouard; Simoni, Eric

2009-06-04

Canister integrity and radionuclides retention is of prime importance for assessing the long term safety of nuclear waste stored in engineered geologic depositories. A comparative investigation of the interaction of uranyl ion with three different mineral surfaces has thus been undertaken in order to point out the influence of surface composition on the adsorption mechanism(s). Periodic DFT calculations using plane waves basis sets with the GGA formalism were performed on the TiO(2)(110), Al(OH)(3)(001) and Ni(111) surfaces. This study has clearly shown that three parameters play an important role in the uranyl adsorption mechanism: the solvent (H(2)O) distribution at the interface, the nature of the adsorption site and finally, the surface atoms' protonation state.

Vibrational spectral investigation and natural bond orbital analysis of pharmaceutical compound 7-Amino-2,4-dimethylquinolinium formate - DFT approach

NASA Astrophysics Data System (ADS)

Suresh, D. M.; Amalanathan, M.; Sebastian, S.; Sajan, D.; Hubert Joe, I.; Bena Jothy, V.; Nemec, Ivan

2013-11-01

The molecular geometry, the normal mode frequencies and corresponding vibrational assignments, natural bond orbital analysis and the HOMO-LUMO analysis of 7-Amino-2,4-dimethylquinolinium formate in the ground state were performed by B3LYP levels of theory using the 6-31G(d) basis set. The optimised bond lengths and bond angles are in good agreement with the X-ray data. The vibrational spectra of the title compound which is calculated by DFT method, reproduces vibrational wave numbers and intensities with an accuracy which allows reliable vibrational assignments. The possibility of N-H⋯O hydrogen bonding was identified using NBO analysis. Natural bond orbital analysis confirms the presence of intramolecular charge transfer and the hydrogen bonding interaction.

Evolution Of The Concept Of Dimension

NASA Astrophysics Data System (ADS)

Journeau, Philippe F.

2007-04-01

Concepts of time elapsing `in' a space measuring the real emerge over the centuries. But Kant refutes absolute time and defines it, with space, as forms reacting to Newtonian mechanics. Einstein and Minkowski open a 20th century where time is a dimension, a substratum of reality `with' space rather than `in' it. Kaluza-Klein and String theories then develop a trend of additional spatial dimensions while de Broglie and Bohm open the possiblity that form, to begin with wave, be a reality together `with' a space-time particle. Other recent theories, such as spin networks, causal sets and twistor theory, even head to the idea of other "systems of dimensions." On the basis of such progresses and recent experiments the paper then considers a background independent fourfold time-form-action-space system of dimensions.

Quantum computing. Defining and detecting quantum speedup.

PubMed

Rønnow, Troels F; Wang, Zhihui; Job, Joshua; Boixo, Sergio; Isakov, Sergei V; Wecker, David; Martinis, John M; Lidar, Daniel A; Troyer, Matthias

2014-07-25

The development of small-scale quantum devices raises the question of how to fairly assess and detect quantum speedup. Here, we show how to define and measure quantum speedup and how to avoid pitfalls that might mask or fake such a speedup. We illustrate our discussion with data from tests run on a D-Wave Two device with up to 503 qubits. By using random spin glass instances as a benchmark, we found no evidence of quantum speedup when the entire data set is considered and obtained inconclusive results when comparing subsets of instances on an instance-by-instance basis. Our results do not rule out the possibility of speedup for other classes of problems and illustrate the subtle nature of the quantum speedup question. Copyright © 2014, American Association for the Advancement of Science.

Periodic Density Functional Theory Investigation of the Uranyl Ion Sorption on Three Mineral Surfaces: A Comparative Study

PubMed Central

Roques, Jérôme; Veilly, Edouard; Simoni, Eric

2009-01-01

Canister integrity and radionuclides retention is of prime importance for assessing the long term safety of nuclear waste stored in engineered geologic depositories. A comparative investigation of the interaction of uranyl ion with three different mineral surfaces has thus been undertaken in order to point out the influence of surface composition on the adsorption mechanism(s). Periodic DFT calculations using plane waves basis sets with the GGA formalism were performed on the TiO2(110), Al(OH)3(001) and Ni(111) surfaces. This study has clearly shown that three parameters play an important role in the uranyl adsorption mechanism: the solvent (H2O) distribution at the interface, the nature of the adsorption site and finally, the surface atoms’ protonation state. PMID:19582222

A theoretical study of the reaction of Ti+ with ethane

NASA Astrophysics Data System (ADS)

Moc, Jerzy; Fedorov, Dmitri G.; Gordon, Mark S.

2000-06-01

The doublet and quartet potential energy surfaces for the Ti++C2H6→TiC2H4++H2 and Ti++C2H6→TiCH2++CH4 reactions are studied using density functional theory (DFT) with the B3LYP functional and ab initio coupled cluster CCSD(T) methods with high quality basis sets. Structures have been optimized at the DFT level and the minima connected to each transition state (TS) by following the intrinsic reaction coordinate (IRC). Relative energies are calculated both at the DFT and coupled-cluster levels of theory. The relevant parts of the potential energy surface, especially key transition states, are also studied using multireference wave functions with the final energetics obtained with multireference second-order perturbation theory.

Advanced Accelerators: Particle, Photon and Plasma Wave Interactions

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

Williams, Ronald L.

2017-06-29

The overall objective of this project was to study the acceleration of electrons to very high energies over very short distances based on trapping slowly moving electrons in the fast moving potential wells of large amplitude plasma waves, which have relativistic phase velocities. These relativistic plasma waves, or wakefields, are the basis of table-top accelerators that have been shown to accelerate electrons to the same high energies as kilometer-length linear particle colliders operating using traditional decades-old acceleration techniques. The accelerating electrostatic fields of the relativistic plasma wave accelerators can be as large as GigaVolts/meter, and our goal was to studymore » techniques for remotely measuring these large fields by injecting low energy probe electron beams across the plasma wave and measuring the beam’s deflection. Our method of study was via computer simulations, and these results suggested that the deflection of the probe electron beam was directly proportional to the amplitude of the plasma wave. This is the basis of a proposed diagnostic technique, and numerous studies were performed to determine the effects of changing the electron beam, plasma wave and laser beam parameters. Further simulation studies included copropagating laser beams with the relativistic plasma waves. New interesting results came out of these studies including the prediction that very small scale electron beam bunching occurs, and an anomalous line focusing of the electron beam occurs under certain conditions. These studies were summarized in the dissertation of a graduate student who obtained the Ph.D. in physics. This past research program has motivated ideas for further research to corroborate these results using particle-in-cell simulation tools which will help design a test-of-concept experiment in our laboratory and a scaled up version for testing at a major wakefield accelerator facility.« less

Recent progress in relapsed multiple myeloma therapy: implications for treatment decisions.

PubMed

Moreau, Philippe; de Wit, Edwin

2017-10-01

The availability of novel therapies for the treatment of multiple myeloma has had a dramatic impact on the depth of response that can be expected on initial treatment. Despite these advances, disease relapse remains inevitable in most patients and brings with it a different set of priorities for therapy. The most recent wave of novel agents may have a particular impact in the relapsed setting. In this review, we examine the evidence currently available from clinical trials for the use of novel agents, particularly in the formation of triplet therapy. We consider data supporting the addition of the proteasome inhibitors carfilzomib and ixazomib, or the monoclonal antibodies elotuzumab or daratumumab, to a treatment backbone of lenalidomide and dexamethasone. The clinical data set is less well developed for the addition of a third agent to the combination of bortezomib and dexamethasone; nonetheless, data are presented supporting the addition of the histone deacetylase inhibitor panobinostat, or elotuzumab or daratumumab. While acknowledging the lack of head-to-head data on which to base comparisons between the numerous regimens, we collate the latest data in order to provide a basis on which to make clinical decisions in this rapidly advancing field. © 2017 John Wiley & Sons Ltd.

All-sky search for long-duration gravitational wave transients with initial LIGO

NASA Astrophysics Data System (ADS)

Abbott, B. P.; Abbott, R.; Abbott, T. D.; Abernathy, M. R.; Acernese, F.; Ackley, K.; Adams, C.; Adams, T.; Addesso, P.; Adhikari, R. X.; Adya, V. B.; Affeldt, C.; Agathos, M.; Agatsuma, K.; Aggarwal, N.; Aguiar, O. D.; Ain, A.; Ajith, P.; Allen, B.; Allocca, A.; Amariutei, D. V.; Anderson, S. B.; Anderson, W. G.; Arai, K.; Araya, M. C.; Arceneaux, C. C.; Areeda, J. S.; Arnaud, N.; Arun, K. G.; Ashton, G.; Ast, M.; Aston, S. M.; Astone, P.; Aufmuth, P.; Aulbert, C.; Babak, S.; Baker, P. T.; Baldaccini, F.; Ballardin, G.; Ballmer, S. W.; Barayoga, J. C.; Barclay, S. E.; Barish, B. C.; Barker, D.; Barone, F.; Barr, B.; Barsotti, L.; Barsuglia, M.; Barta, D.; Bartlett, J.; Bartos, I.; Bassiri, R.; Basti, A.; Batch, J. C.; Baune, C.; Bavigadda, V.; Bazzan, M.; Behnke, B.; Bejger, M.; Belczynski, C.; Bell, A. S.; Bell, C. J.; Berger, B. K.; Bergman, J.; Bergmann, G.; Berry, C. P. L.; Bersanetti, D.; Bertolini, A.; Betzwieser, J.; Bhagwat, S.; Bhandare, R.; Bilenko, I. A.; Billingsley, G.; Birch, J.; Birney, R.; Biscans, S.; Bisht, A.; Bitossi, M.; Biwer, C.; Bizouard, M. A.; Blackburn, J. K.; Blair, C. D.; Blair, D.; Blair, R. M.; Bloemen, S.; Bock, O.; Bodiya, T. P.; Boer, M.; Bogaert, G.; Bogan, C.; Bohe, A.; Bojtos, P.; Bond, C.; Bondu, F.; Bonnand, R.; Bork, R.; Boschi, V.; Bose, S.; Bozzi, A.; Bradaschia, C.; Brady, P. R.; Braginsky, V. B.; Branchesi, M.; Brau, J. E.; Briant, T.; Brillet, A.; Brinkmann, M.; Brisson, V.; Brockill, P.; Brooks, A. F.; Brown, D. A.; Brown, D.; Brown, D. D.; Brown, N. M.; Buchanan, C. C.; Buikema, A.; Bulik, T.; Bulten, H. J.; Buonanno, A.; Buskulic, D.; Buy, C.; Byer, R. L.; Cadonati, L.; Cagnoli, G.; Cahillane, C.; Bustillo, J. Calderón; Callister, T.; Calloni, E.; Camp, J. B.; Cannon, K. C.; Cao, J.; Capano, C. D.; Capocasa, E.; Carbognani, F.; Caride, S.; Diaz, J. Casanueva; Casentini, C.; Caudill, S.; Cavaglià, M.; Cavalier, F.; Cavalieri, R.; Cella, G.; Cepeda, C.; Baiardi, L. Cerboni; Cerretani, G.; Cesarini, E.; Chakraborty, R.; Chalermsongsak, T.; Chamberlin, S. J.; Chan, M.; Chao, S.; Charlton, P.; Chassande-Mottin, E.; Chen, H. Y.; Chen, Y.; Cheng, C.; Chincarini, A.; Chiummo, A.; Cho, H. S.; Cho, M.; Chow, J. H.; Christensen, N.; Chu, Q.; Chua, S.; Chung, S.; Ciani, G.; Clara, F.; Clark, J. A.; Cleva, F.; Coccia, E.; Cohadon, P.-F.; Colla, A.; Collette, C. G.; Constancio, M.; Conte, A.; Conti, L.; Cook, D.; Corbitt, T. R.; Cornish, N.; Corsi, A.; Cortese, S.; Costa, C. A.; Coughlin, M. W.; Coughlin, S. B.; Coulon, J.-P.; Countryman, S. T.; Couvares, P.; Coward, D. M.; Cowart, M. J.; Coyne, D. C.; Coyne, R.; Craig, K.; Creighton, J. D. E.; Cripe, J.; Crowder, S. G.; Cumming, A.; Cunningham, L.; Cuoco, E.; Canton, T. Dal; Danilishin, S. L.; D'Antonio, S.; Danzmann, K.; Darman, N. S.; Dattilo, V.; Dave, I.; Daveloza, H. P.; Davier, M.; Davies, G. S.; Daw, E. J.; Day, R.; DeBra, D.; Debreczeni, G.; Degallaix, J.; De Laurentis, M.; Deléglise, S.; Del Pozzo, W.; Denker, T.; Dent, T.; Dereli, H.; Dergachev, V.; DeRosa, R.; De Rosa, R.; DeSalvo, R.; Dhurandhar, S.; Díaz, M. C.; Di Fiore, L.; Di Giovanni, M.; Di Lieto, A.; Di Palma, I.; Di Virgilio, A.; Dojcinoski, G.; Dolique, V.; Donovan, F.; Dooley, K. L.; Doravari, S.; Douglas, R.; Downes, T. P.; Drago, M.; Drever, R. W. P.; Driggers, J. C.; Du, Z.; Ducrot, M.; Dwyer, S. E.; Edo, T. B.; Edwards, M. C.; Effler, A.; Eggenstein, H.-B.; Ehrens, P.; Eichholz, J. M.; Eikenberry, S. S.; Engels, W.; Essick, R. C.; Etzel, T.; Evans, M.; Evans, T. M.; Everett, R.; Factourovich, M.; Fafone, V.; Fair, H.; Fairhurst, S.; Fan, X.; Fang, Q.; Farinon, S.; Farr, B.; Farr, W. M.; Favata, M.; Fays, M.; Fehrmann, H.; Fejer, M. M.; Ferrante, I.; Ferreira, E. C.; Ferrini, F.; Fidecaro, F.; Fiori, I.; Fisher, R. P.; Flaminio, R.; Fletcher, M.; Fournier, J.-D.; Franco, S.; Frasca, S.; Frasconi, F.; Frei, Z.; Freise, A.; Frey, R.; Frey, V.; Fricke, T. T.; Fritschel, P.; Frolov, V. V.; Fulda, P.; Fyffe, M.; Gabbard, H. A. G.; Gair, J. R.; Gammaitoni, L.; Gaonkar, S. G.; Garufi, F.; Gatto, A.; Gaur, G.; Gehrels, N.; Gemme, G.; Gendre, B.; Genin, E.; Gennai, A.; George, J.; Gergely, L.; Germain, V.; Ghosh, A.; Ghosh, S.; Giaime, J. A.; Giardina, K. D.; Giazotto, A.; Gill, K.; Glaefke, A.; Goetz, E.; Goetz, R.; Gondan, L.; González, G.; Castro, J. M. Gonzalez; Gopakumar, A.; Gordon, N. A.; Gorodetsky, M. L.; Gossan, S. E.; Gosselin, M.; Gouaty, R.; Graef, C.; Graff, P. B.; Granata, M.; Grant, A.; Gras, S.; Gray, C.; Greco, G.; Green, A. C.; Groot, P.; Grote, H.; Grunewald, S.; Guidi, G. M.; Guo, X.; Gupta, A.; Gupta, M. K.; Gushwa, K. E.; Gustafson, E. K.; Gustafson, R.; Hacker, J. J.; Hall, B. R.; Hall, E. D.; Hammond, G.; Haney, M.; Hanke, M. M.; Hanks, J.; Hanna, C.; Hannam, M. D.; Hanson, J.; Hardwick, T.; Harms, J.; Harry, G. M.; Harry, I. W.; Hart, M. J.; Hartman, M. T.; Haster, C.-J.; Haughian, K.; Heidmann, A.; Heintze, M. C.; Heitmann, H.; Hello, P.; Hemming, G.; Hendry, M.; Heng, I. S.; Hennig, J.; Heptonstall, A. W.; Heurs, M.; Hild, S.; Hoak, D.; Hodge, K. A.; Hofman, D.; Hollitt, S. E.; Holt, K.; Holz, D. E.; Hopkins, P.; Hosken, D. J.; Hough, J.; Houston, E. A.; Howell, E. J.; Hu, Y. M.; Huang, S.; Huerta, E. A.; Huet, D.; Hughey, B.; Husa, S.; Huttner, S. H.; Huynh-Dinh, T.; Idrisy, A.; Indik, N.; Ingram, D. R.; Inta, R.; Isa, H. N.; Isac, J.-M.; Isi, M.; Islas, G.; Isogai, T.; Iyer, B. R.; Izumi, K.; Jacqmin, T.; Jang, H.; Jani, K.; Jaranowski, P.; Jawahar, S.; Jiménez-Forteza, F.; Johnson, W. W.; Jones, D. I.; Jones, R.; Jonker, R. J. G.; Ju, L.; Haris, K.; Kalaghatgi, C. V.; Kalogera, V.; Kandhasamy, S.; Kang, G.; Kanner, J. B.; Karki, S.; Kasprzack, M.; Katsavounidis, E.; Katzman, W.; Kaufer, S.; Kaur, T.; Kawabe, K.; Kawazoe, F.; Kéfélian, F.; Kehl, M. S.; Keitel, D.; Kelley, D. B.; Kells, W.; Kennedy, R.; Key, J. S.; Khalaidovski, A.; Khalili, F. Y.; Khan, S.; Khan, Z.; Khazanov, E. A.; Kijbunchoo, N.; Kim, C.; Kim, J.; Kim, K.; Kim, N.; Kim, N.; Kim, Y.-M.; King, E. J.; King, P. J.; Kinzel, D. L.; Kissel, J. S.; Kleybolte, L.; Klimenko, S.; Koehlenbeck, S. M.; Kokeyama, K.; Koley, S.; Kondrashov, V.; Kontos, A.; Korobko, M.; Korth, W. Z.; Kowalska, I.; Kozak, D. B.; Kringel, V.; Krishnan, B.; Królak, A.; Krueger, C.; Kuehn, G.; Kumar, P.; Kuo, L.; Kutynia, A.; Lackey, B. D.; Landry, M.; Lange, J.; Lantz, B.; Lasky, P. D.; Lazzarini, A.; Lazzaro, C.; Leaci, P.; Leavey, S.; Lebigot, E.; Lee, C. H.; Lee, H. K.; Lee, H. M.; Lee, K.; Leonardi, M.; Leong, J. R.; Leroy, N.; Letendre, N.; Levin, Y.; Levine, B. M.; Li, T. G. F.; Libson, A.; Littenberg, T. B.; Lockerbie, N. A.; Logue, J.; Lombardi, A. L.; Lord, J. E.; Lorenzini, M.; Loriette, V.; Lormand, M.; Losurdo, G.; Lough, J. D.; Lück, H.; Lundgren, A. P.; Luo, J.; Lynch, R.; Ma, Y.; MacDonald, T.; Machenschalk, B.; MacInnis, M.; Macleod, D. M.; Magaña-Sandoval, F.; Magee, R. M.; Mageswaran, M.; Majorana, E.; Maksimovic, I.; Malvezzi, V.; Man, N.; Mandel, I.; Mandic, V.; Mangano, V.; Mansell, G. L.; Manske, M.; Mantovani, M.; Marchesoni, F.; Marion, F.; Márka, S.; Márka, Z.; Markosyan, A. S.; Maros, E.; Martelli, F.; Martellini, L.; Martin, I. W.; Martin, R. M.; Martynov, D. V.; Marx, J. N.; Mason, K.; Masserot, A.; Massinger, T. J.; Masso-Reid, M.; Matichard, F.; Matone, L.; Mavalvala, N.; Mazumder, N.; Mazzolo, G.; McCarthy, R.; McClelland, D. E.; McCormick, S.; McGuire, S. C.; McIntyre, G.; McIver, J.; McWilliams, S. T.; Meacher, D.; Meadors, G. D.; Meidam, J.; Melatos, A.; Mendell, G.; Mendoza-Gandara, D.; Mercer, R. A.; Merzougui, M.; Meshkov, S.; Messenger, C.; Messick, C.; Meyers, P. M.; Mezzani, F.; Miao, H.; Michel, C.; Middleton, H.; Mikhailov, E. E.; Milano, L.; Miller, J.; Millhouse, M.; Minenkov, Y.; Ming, J.; Mirshekari, S.; Mishra, C.; Mitra, S.; Mitrofanov, V. P.; Mitselmakher, G.; Mittleman, R.; Moggi, A.; Mohapatra, S. R. P.; Montani, M.; Moore, B. C.; Moore, C. J.; Moraru, D.; Moreno, G.; Morriss, S. R.; Mossavi, K.; Mours, B.; Mow-Lowry, C. M.; Mueller, C. L.; Mueller, G.; Muir, A. W.; Mukherjee, Arunava; Mukherjee, D.; Mukherjee, S.; Mullavey, A.; Munch, J.; Murphy, D. J.; Murray, P. G.; Mytidis, A.; Nardecchia, I.; Naticchioni, L.; Nayak, R. K.; Necula, V.; Nedkova, K.; Nelemans, G.; Neri, M.; Neunzert, A.; Newton, G.; Nguyen, T. T.; Nielsen, A. B.; Nissanke, S.; Nitz, A.; Nocera, F.; Nolting, D.; Normandin, M. E. N.; Nuttall, L. K.; Oberling, J.; Ochsner, E.; O'Dell, J.; Oelker, E.; Ogin, G. H.; Oh, J. J.; Oh, S. H.; Ohme, F.; Oliver, M.; Oppermann, P.; Oram, Richard J.; O'Reilly, B.; O'Shaughnessy, R.; Ott, C. D.; Ottaway, D. J.; Ottens, R. S.; Overmier, H.; Owen, B. J.; Pai, A.; Pai, S. A.; Palamos, J. R.; Palashov, O.; Palomba, C.; Pal-Singh, A.; Pan, H.; Pankow, C.; Pannarale, F.; Pant, B. C.; Paoletti, F.; Paoli, A.; Papa, M. A.; Paris, H. R.; Parker, W.; Pascucci, D.; Pasqualetti, A.; Passaquieti, R.; Passuello, D.; Patrick, Z.; Pearlstone, B. L.; Pedraza, M.; Pedurand, R.; Pekowsky, L.; Pele, A.; Penn, S.; Pereira, R.; Perreca, A.; Phelps, M.; Piccinni, O.; Pichot, M.; Piergiovanni, F.; Pierro, V.; Pillant, G.; Pinard, L.; Pinto, I. M.; Pitkin, M.; Poggiani, R.; Post, A.; Powell, J.; Prasad, J.; Predoi, V.; Premachandra, S. S.; Prestegard, T.; Price, L. R.; Prijatelj, M.; Principe, M.; Privitera, S.; Prodi, G. A.; Prokhorov, L.; Punturo, M.; Puppo, P.; Pürrer, M.; Qi, H.; Qin, J.; Quetschke, V.; Quintero, E. A.; Quitzow-James, R.; Raab, F. J.; Rabeling, D. S.; Radkins, H.; Raffai, P.; Raja, S.; Rakhmanov, M.; Rapagnani, P.; Raymond, V.; Razzano, M.; Re, V.; Read, J.; Reed, C. M.; Regimbau, T.; Rei, L.; Reid, S.; Reitze, D. H.; Rew, H.; Ricci, F.; Riles, K.; Robertson, N. A.; Robie, R.; Robinet, F.; Rocchi, A.; Rolland, L.; Rollins, J. G.; Roma, V. J.; Romano, J. D.; Romano, R.; Romanov, G.; Romie, J. H.; Rosińska, D.; Rowan, S.; Rüdiger, A.; Ruggi, P.; Ryan, K.; Sachdev, S.; Sadecki, T.; Sadeghian, L.; Saleem, M.; Salemi, F.; Samajdar, A.; Sammut, L.; Sanchez, E. J.; Sandberg, V.; Sandeen, B.; Sanders, J. R.; Sassolas, B.; Saulson, P. R.; Sauter, O.; Savage, R.; Sawadsky, A.; Schale, P.; Schilling, R.; Schmidt, J.; Schmidt, P.; Schnabel, R.; Schofield, R. M. S.; Schönbeck, A.; Schreiber, E.; Schuette, D.; Schutz, B. F.; Scott, J.; Scott, S. M.; Sellers, D.; Sentenac, D.; Sequino, V.; Sergeev, A.; Serna, G.; Setyawati, Y.; Sevigny, A.; Shaddock, D. A.; Shah, S.; Shahriar, M. S.; Shaltev, M.; Shao, Z.; Shapiro, B.; Shawhan, P.; Sheperd, A.; Shoemaker, D. H.; Shoemaker, D. M.; Siellez, K.; Siemens, X.; Sigg, D.; Silva, A. D.; Simakov, D.; Singer, A.; Singer, L. P.; Singh, A.; Singh, R.; Sintes, A. M.; Slagmolen, B. J. J.; Smith, J. R.; Smith, N. D.; Smith, R. J. E.; Son, E. J.; Sorazu, B.; Sorrentino, F.; Souradeep, T.; Srivastava, A. K.; Staley, A.; Steinke, M.; Steinlechner, J.; Steinlechner, S.; Steinmeyer, D.; Stephens, B. C.; Stone, R.; Strain, K. A.; Straniero, N.; Stratta, G.; Strauss, N. A.; Strigin, S.; Sturani, R.; Stuver, A. L.; Summerscales, T. Z.; Sun, L.; Sutton, P. J.; Swinkels, B. L.; Szczepanczyk, M. J.; Tacca, M.; Talukder, D.; Tanner, D. B.; Tápai, M.; Tarabrin, S. P.; Taracchini, A.; Taylor, R.; Theeg, T.; Thirugnanasambandam, M. P.; Thomas, E. G.; Thomas, M.; Thomas, P.; Thorne, K. A.; Thorne, K. S.; Thrane, E.; Tiwari, S.; Tiwari, V.; Tomlinson, C.; Tonelli, M.; Torres, C. V.; Torrie, C. I.; Töyrä, D.; Travasso, F.; Traylor, G.; Trifirò, D.; Tringali, M. C.; Trozzo, L.; Tse, M.; Turconi, M.; Tuyenbayev, D.; Ugolini, D.; Unnikrishnan, C. S.; Urban, A. L.; Usman, S. A.; Vahlbruch, H.; Vajente, G.; Valdes, G.; van Bakel, N.; van Beuzekom, M.; van den Brand, J. F. J.; van den Broeck, C.; van der Schaaf, L.; van der Sluys, M. V.; van Heijningen, J. V.; van Veggel, A. A.; Vardaro, M.; Vass, S.; Vasúth, M.; Vaulin, R.; Vecchio, A.; Vedovato, G.; Veitch, J.; Veitch, P. J.; Venkateswara, K.; Verkindt, D.; Vetrano, F.; Viceré, A.; Vinciguerra, S.; Vinet, J.-Y.; Vitale, S.; Vo, T.; Vocca, H.; Vorvick, C.; Vousden, W. D.; Vyatchanin, S. P.; Wade, A. R.; Wade, L. E.; Wade, M.; Walker, M.; Wallace, L.; Walsh, S.; Wang, G.; Wang, H.; Wang, M.; Wang, X.; Wang, Y.; Ward, R. L.; Warner, J.; Was, M.; Weaver, B.; Wei, L.-W.; Weinert, M.; Weinstein, A. J.; Weiss, R.; Welborn, T.; Wen, L.; Weßels, P.; Westphal, T.; Wette, K.; Whelan, J. T.; White, D. J.; Whiting, B. F.; Williams, R. D.; Williamson, A. R.; Willis, J. L.; Willke, B.; Wimmer, M. H.; Winkler, W.; Wipf, C. C.; Wittel, H.; Woan, G.; Worden, J.; Wright, J. L.; Wu, G.; Yablon, J.; Yam, W.; Yamamoto, H.; Yancey, C. C.; Yu, H.; Yvert, M.; ZadroŻny, A.; Zangrando, L.; Zanolin, M.; Zendri, J.-P.; Zevin, M.; Zhang, F.; Zhang, L.; Zhang, M.; Zhang, Y.; Zhao, C.; Zhou, M.; Zhou, Z.; Zhu, X. J.; Zucker, M. E.; Zuraw, S. E.; Zweizig, J.; LIGO Scientific Collaboration; Virgo Collaboration

2016-02-01

We present the results of a search for long-duration gravitational wave transients in two sets of data collected by the LIGO Hanford and LIGO Livingston detectors between November 5, 2005 and September 30, 2007, and July 7, 2009 and October 20, 2010, with a total observational time of 283.0 days and 132.9 days, respectively. The search targets gravitational wave transients of duration 10-500 s in a frequency band of 40-1000 Hz, with minimal assumptions about the signal waveform, polarization, source direction, or time of occurrence. All candidate triggers were consistent with the expected background; as a result we set 90% confidence upper limits on the rate of long-duration gravitational wave transients for different types of gravitational wave signals. For signals from black hole accretion disk instabilities, we set upper limits on the source rate density between 3.4 ×1 0-5 and 9.4 ×1 0-4 Mpc-3 yr-1 at 90% confidence. These are the first results from an all-sky search for unmodeled long-duration transient gravitational waves.

The influence of surface waves on water circulation in a mid-Atlantic continental shelf region

NASA Technical Reports Server (NTRS)

Whitlock, C. H.; Talay, T. A.

1974-01-01

The importance of wave-induced currents in different weather conditions and water depths (18.3 m and 36.6 m) is assessed in a mid-Atlantic continental-shelf region. A review of general circulation conditions is conducted. Factors which perturb the general circulation are examined using analytic techniques and limited experimental data. Actual wind and wave statistics for the region are examined. Relative magnitudes of the various currents are compared on a frequency of annual occurrence basis. Results indicated that wave-induced currents are often the same order of magnitude as other currents in the region and become more important at higher wind and wave conditions. Wind-wave and ocean-swell characteristics are among those parameters which must be monitored for the analytical computation of continental-shelf circulation.

Dynamical basis sets for algebraic variational calculations in quantum-mechanical scattering theory

NASA Technical Reports Server (NTRS)

Sun, Yan; Kouri, Donald J.; Truhlar, Donald G.; Schwenke, David W.

1990-01-01

New basis sets are proposed for linear algebraic variational calculations of transition amplitudes in quantum-mechanical scattering problems. These basis sets are hybrids of those that yield the Kohn variational principle (KVP) and those that yield the generalized Newton variational principle (GNVP) when substituted in Schlessinger's stationary expression for the T operator. Trial calculations show that efficiencies almost as great as that of the GNVP and much greater than the KVP can be obtained, even for basis sets with the majority of the members independent of energy.

On basis set superposition error corrected stabilization energies for large n-body clusters.

PubMed

Walczak, Katarzyna; Friedrich, Joachim; Dolg, Michael

2011-10-07

In this contribution, we propose an approximate basis set superposition error (BSSE) correction scheme for the site-site function counterpoise and for the Valiron-Mayer function counterpoise correction of second order to account for the basis set superposition error in clusters with a large number of subunits. The accuracy of the proposed scheme has been investigated for a water cluster series at the CCSD(T), CCSD, MP2, and self-consistent field levels of theory using Dunning's correlation consistent basis sets. The BSSE corrected stabilization energies for a series of water clusters are presented. A study regarding the possible savings with respect to computational resources has been carried out as well as a monitoring of the basis set dependence of the approximate BSSE corrections. © 2011 American Institute of Physics

Alfven Waves Underlying Ionospheric Destabilization: Ground-Based Observations

NASA Astrophysics Data System (ADS)

Hirsch, Michael

During geomagnetic storms, terawatts of power in the million mile-per-hour solar wind pierce the Earth's magnetosphere. Geomagnetic storms and substorms create transverse magnetic waves known as Alfven waves. In the auroral acceleration region, Alfven waves accelerate electrons up to one-tenth the speed of light via wave-particle interactions. These inertial Alfven wave (IAW) accelerated electrons are imbued with sub-100 meter structure perpendicular to geomagnetic field B. The IAW electric field parallel to B accelerates electrons up to about 10 keV along B. The IAW dispersion relation quantifies the precipitating electron striation observed with high-speed cameras as spatiotemporally dynamic fine structured aurora. A network of tightly synchronized tomographic auroral observatories using model based iterative reconstruction (MBIR) techniques were developed in this dissertation. The TRANSCAR electron penetration model creates a basis set of monoenergetic electron beam eigenprofiles of auroral volume emission rate for the given location and ionospheric conditions. Each eigenprofile consists of nearly 200 broadband line spectra modulated by atmospheric attenuation, bandstop filter and imager quantum efficiency. The L-BFGS-B minimization routine combined with sub-pixel registered electron multiplying CCD video stream at order 10 ms cadence yields estimates of electron differential number flux at the top of the ionosphere. Our automatic data curation algorithm reduces one terabyte/camera/day into accurate MBIR-processed estimates of IAW-driven electron precipitation microstructure. This computer vision structured auroral discrimination algorithm was developed using a multiscale dual-camera system observing a 175 km and 14 km swath of sky simultaneously. This collective behavior algorithm exploits the "swarm" behavior of aurora, detectable even as video SNR approaches zero. A modified version of the algorithm is applied to topside ionospheric radar at Mars and broadcast FM passive radar. The fusion of data from coherent radar backscatter and optical data at order 10 ms cadence confirms and further quantifies the relation of strong Langmuir turbulence and streaming plasma upflows in the ionosphere with the finest spatiotemporal auroral dynamics associated with IAW acceleration. The software programs developed in this dissertation solve the century-old problem of automatically discriminating finely structured aurora from other forms and pushes the observational wave-particle science frontiers forward.

High quality Gaussian basis sets for fourth-row atoms

NASA Technical Reports Server (NTRS)

Partridge, Harry; Faegri, Knut, Jr.

1992-01-01

Energy optimized Gaussian basis sets of triple-zeta quality for the atoms Rb-Xe have been derived. Two series of basis sets are developed: (24s 16p 10d) and (26s 16p 10d) sets which were expanded to 13d and 19p functions as the 4d and 5p shells become occupied. For the atoms lighter than Cd, the (24s 16p 10d) sets with triple-zeta valence distributions are higher in energy than the corresponding double-zeta distribution. To ensure a triple-zeta distribution and a global energy minimum, the (26s 16p 10d) sets were derived. Total atomic energies from the largest basis sets are between 198 and 284 (mu)E(sub H) above the numerical Hartree-Fock energies.

A Theoretical Basis for the Scaling Law of Broadband Shock Noise Intensity in Supersonic Jets

NASA Technical Reports Server (NTRS)

Kandula, Max

2011-01-01

A theoretical basis for the scaling of broadband shock noise intensity In supersonic jets was formulated considering linear shock-shear wave interaction. Modeling of broadband shock noise with the aid of shock-turbulence interaction with special reference to linear theories is briefly reviewed. An hypothesis has been postulated that the peak angle of incidence (closer to the critical angle) for the shear wave primarily governs the generation of sound in the interaction process with the noise generation contribution from off-peak incident angles being relatively unimportant. The proposed hypothesis satisfactorily explains the well-known scaling law for the broadband shock-associated noise in supersonic jets.

Negative values of quasidistributions and quantum wave and number statistics

NASA Astrophysics Data System (ADS)

Peřina, J.; Křepelka, J.

2018-04-01

We consider nonclassical wave and number quantum statistics, and perform a decomposition of quasidistributions for nonlinear optical down-conversion processes using Bessel functions. We show that negative values of the quasidistribution do not directly represent probabilities; however, they directly influence measurable number statistics. Negative terms in the decomposition related to the nonclassical behavior with negative amplitudes of probability can be interpreted as positive amplitudes of probability in the negative orthogonal Bessel basis, whereas positive amplitudes of probability in the positive basis describe classical cases. However, probabilities are positive in all cases, including negative values of quasidistributions. Negative and positive contributions of decompositions to quasidistributions are estimated. The approach can be adapted to quantum coherence functions.

A climatology of gravity wave parameters based on satellite limb soundings

NASA Astrophysics Data System (ADS)

Ern, Manfred; Trinh, Quang Thai; Preusse, Peter; Riese, Martin

2017-04-01

Gravity waves are one of the main drivers of atmospheric dynamics. The resolution of most global circulation models (GCMs) and chemistry climate models (CCMs), however, is too coarse to properly resolve the small scales of gravity waves. Horizontal scales of gravity waves are in the range of tens to a few thousand kilometers. Gravity wave source processes involve even smaller scales. Therefore GCMs/CCMs usually parametrize the effect of gravity waves on the global circulation. These parametrizations are very simplified, and comparisons with global observations of gravity waves are needed for an improvement of parametrizations and an alleviation of model biases. In our study, we present a global data set of gravity wave distributions observed in the stratosphere and the mesosphere by the infrared limb sounding satellite instruments High Resolution Dynamics Limb Sounder (HIRDLS) and Sounding of the Atmosphere using Broadband Emission Radiometry (SABER). We provide various gravity wave parameters (for example, gravity variances, potential energies and absolute momentum fluxes). This comprehensive climatological data set can serve for comparison with other instruments (ground based, airborne, or other satellite instruments), as well as for comparison with gravity wave distributions, both resolved and parametrized, in GCMs and CCMs. The purpose of providing various different parameters is to make our data set useful for a large number of potential users and to overcome limitations of other observation techniques, or of models, that may be able to provide only one of those parameters. We present a climatology of typical average global distributions and of zonal averages, as well as their natural range of variations. In addition, we discuss seasonal variations of the global distribution of gravity waves, as well as limitations of our method of deriving gravity wave parameters from satellite data.

Millimeter- and submillimeter-wave characterization of various fabrics.

PubMed

Dunayevskiy, Ilya; Bortnik, Bartosz; Geary, Kevin; Lombardo, Russell; Jack, Michael; Fetterman, Harold

2007-08-20

Transmission measurements of 14 fabrics are presented in the millimeter-wave and submillimeter-wave electromagnetic regions from 130 GHz to 1.2 THz. Three independent sources and experimental set-ups were used to obtain accurate results over a wide spectral range. Reflectivity, a useful parameter for imaging applications, was also measured for a subset of samples in the submillimeter-wave regime along with polarization sensitivity of the transmitted beam and transmission through doubled layers. All of the measurements were performed in free space. Details of these experimental set-ups along with their respective challenges are presented.

Relativistic well-tempered Gaussian basis sets for helium through mercury

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

Okada, S.; Matsuoka, O.

1989-10-01

Exponent parameters of the nonrelativistically optimized well-tempered Gaussian basis sets of Huzinaga and Klobukowski have been employed for Dirac--Fock--Roothaan calculations without their reoptimization. For light atoms He (atomic number {ital Z}=2)--Rh ({ital Z}=45), the number of exponent parameters used has been the same as the nonrelativistic basis sets and for heavier atoms Pd ({ital Z}=46)--Hg({ital Z}=80), two 2{ital p} (and three 3{ital d}) Gaussian basis functions have been augmented. The scheme of kinetic energy balance and the uniformly charged sphere model of atomic nuclei have been adopted. The qualities of the calculated basis sets are close to the Dirac--Fock limit.

A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory.

PubMed

Saitow, Masaaki; Becker, Ute; Riplinger, Christoph; Valeev, Edward F; Neese, Frank

2017-04-28

The Coupled-Cluster expansion, truncated after single and double excitations (CCSD), provides accurate and reliable molecular electronic wave functions and energies for many molecular systems around their equilibrium geometries. However, the high computational cost, which is well-known to scale as O(N 6 ) with system size N, has limited its practical application to small systems consisting of not more than approximately 20-30 atoms. To overcome these limitations, low-order scaling approximations to CCSD have been intensively investigated over the past few years. In our previous work, we have shown that by combining the pair natural orbital (PNO) approach and the concept of orbital domains it is possible to achieve fully linear scaling CC implementations (DLPNO-CCSD and DLPNO-CCSD(T)) that recover around 99.9% of the total correlation energy [C. Riplinger et al., J. Chem. Phys. 144, 024109 (2016)]. The production level implementations of the DLPNO-CCSD and DLPNO-CCSD(T) methods were shown to be applicable to realistic systems composed of a few hundred atoms in a routine, black-box fashion on relatively modest hardware. In 2011, a reduced-scaling CCSD approach for high-spin open-shell unrestricted Hartree-Fock reference wave functions was proposed (UHF-LPNO-CCSD) [A. Hansen et al., J. Chem. Phys. 135, 214102 (2011)]. After a few years of experience with this method, a few shortcomings of UHF-LPNO-CCSD were noticed that required a redesign of the method, which is the subject of this paper. To this end, we employ the high-spin open-shell variant of the N-electron valence perturbation theory formalism to define the initial guess wave function, and consequently also the open-shell PNOs. The new PNO ansatz properly converges to the closed-shell limit since all truncations and approximations have been made in strict analogy to the closed-shell case. Furthermore, given the fact that the formalism uses a single set of orbitals, only a single PNO integral transformation is necessary, which offers large computational savings. We show that, with the default PNO truncation parameters, approximately 99.9% of the total CCSD correlation energy is recovered for open-shell species, which is comparable to the performance of the method for closed-shells. UHF-DLPNO-CCSD shows a linear scaling behavior for closed-shell systems, while linear to quadratic scaling is obtained for open-shell systems. The largest systems we have considered contain more than 500 atoms and feature more than 10 000 basis functions with a triple-ζ quality basis set.

A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory

NASA Astrophysics Data System (ADS)

Saitow, Masaaki; Becker, Ute; Riplinger, Christoph; Valeev, Edward F.; Neese, Frank

2017-04-01

The Coupled-Cluster expansion, truncated after single and double excitations (CCSD), provides accurate and reliable molecular electronic wave functions and energies for many molecular systems around their equilibrium geometries. However, the high computational cost, which is well-known to scale as O(N6) with system size N, has limited its practical application to small systems consisting of not more than approximately 20-30 atoms. To overcome these limitations, low-order scaling approximations to CCSD have been intensively investigated over the past few years. In our previous work, we have shown that by combining the pair natural orbital (PNO) approach and the concept of orbital domains it is possible to achieve fully linear scaling CC implementations (DLPNO-CCSD and DLPNO-CCSD(T)) that recover around 99.9% of the total correlation energy [C. Riplinger et al., J. Chem. Phys. 144, 024109 (2016)]. The production level implementations of the DLPNO-CCSD and DLPNO-CCSD(T) methods were shown to be applicable to realistic systems composed of a few hundred atoms in a routine, black-box fashion on relatively modest hardware. In 2011, a reduced-scaling CCSD approach for high-spin open-shell unrestricted Hartree-Fock reference wave functions was proposed (UHF-LPNO-CCSD) [A. Hansen et al., J. Chem. Phys. 135, 214102 (2011)]. After a few years of experience with this method, a few shortcomings of UHF-LPNO-CCSD were noticed that required a redesign of the method, which is the subject of this paper. To this end, we employ the high-spin open-shell variant of the N-electron valence perturbation theory formalism to define the initial guess wave function, and consequently also the open-shell PNOs. The new PNO ansatz properly converges to the closed-shell limit since all truncations and approximations have been made in strict analogy to the closed-shell case. Furthermore, given the fact that the formalism uses a single set of orbitals, only a single PNO integral transformation is necessary, which offers large computational savings. We show that, with the default PNO truncation parameters, approximately 99.9% of the total CCSD correlation energy is recovered for open-shell species, which is comparable to the performance of the method for closed-shells. UHF-DLPNO-CCSD shows a linear scaling behavior for closed-shell systems, while linear to quadratic scaling is obtained for open-shell systems. The largest systems we have considered contain more than 500 atoms and feature more than 10 000 basis functions with a triple-ζ quality basis set.

Performance assessment of density functional methods with Gaussian and Slater basis sets using 7σ orbital momentum distributions of N2O

NASA Astrophysics Data System (ADS)

Wang, Feng; Pang, Wenning; Duffy, Patrick

2012-12-01

Performance of a number of commonly used density functional methods in chemistry (B3LYP, Bhandh, BP86, PW91, VWN, LB94, PBe0, SAOP and X3LYP and the Hartree-Fock (HF) method) has been assessed using orbital momentum distributions of the 7σ orbital of nitrous oxide (NNO), which models electron behaviour in a chemically significant region. The density functional methods are combined with a number of Gaussian basis sets (Pople's 6-31G*, 6-311G**, DGauss TZVP and Dunning's aug-cc-pVTZ as well as even-tempered Slater basis sets, namely, et-DZPp, et-QZ3P, et-QZ+5P and et-pVQZ). Orbital momentum distributions of the 7σ orbital in the ground electronic state of NNO, which are obtained from a Fourier transform into momentum space from single point electronic calculations employing the above models, are compared with experimental measurement of the same orbital from electron momentum spectroscopy (EMS). The present study reveals information on performance of (a) the density functional methods, (b) Gaussian and Slater basis sets, (c) combinations of the density functional methods and basis sets, that is, the models, (d) orbital momentum distributions, rather than a group of specific molecular properties and (e) the entire region of chemical significance of the orbital. It is found that discrepancies of this orbital between the measured and the calculated occur in the small momentum region (i.e. large r region). In general, Slater basis sets achieve better overall performance than the Gaussian basis sets. Performance of the Gaussian basis sets varies noticeably when combining with different Vxc functionals, but Dunning's augcc-pVTZ basis set achieves the best performance for the momentum distributions of this orbital. The overall performance of the B3LYP and BP86 models is similar to newer models such as X3LYP and SAOP. The present study also demonstrates that the combinations of the density functional methods and the basis sets indeed make a difference in the quality of the calculated orbitals.

A Comparison of the Behavior of Functional/Basis Set Combinations for Hydrogen-Bonding in the Water Dimer with Emphasis on Basis Set Superposition Error

PubMed Central

Plumley, Joshua A.; Dannenberg, J. J.

2011-01-01

We evaluate the performance of nine functionals (B3LYP, M05, M05-2X, M06, M06-2X, B2PLYP, B2PLYPD, X3LYP, B97D and MPWB1K) in combination with 16 basis sets ranging in complexity from 6-31G(d) to aug-cc-pV5Z for the calculation of the H-bonded water dimer with the goal of defining which combinations of functionals and basis sets provide a combination of economy and accuracy for H-bonded systems. We have compared the results to the best non-DFT molecular orbital calculations and to experimental results. Several of the smaller basis sets lead to qualitatively incorrect geometries when optimized on a normal potential energy surface (PES). This problem disappears when the optimization is performed on a counterpoise corrected PES. The calculated ΔE's with the largest basis sets vary from -4.42 (B97D) to -5.19 (B2PLYPD) kcal/mol for the different functionals. Small basis sets generally predict stronger interactions than the large ones. We found that, due to error compensation, the smaller basis sets gave the best results (in comparison to experimental and high level non-DFT MO calculations) when combined with a functional that predicts a weak interaction with the largest basis set. Since many applications are complex systems and require economical calculations, we suggest the following functional/basis set combinations in order of increasing complexity and cost: 1) D95(d,p) with B3LYP, B97D, M06 or MPWB1k; 2) 6-311G(d,p) with B3LYP; 3) D95++(d,p) with B3LYP, B97D or MPWB1K; 4)6-311++G(d,p) with B3LYP or B97D; and 5) aug-cc-pVDZ with M05-2X, M06-2X or X3LYP. PMID:21328398

A comparison of the behavior of functional/basis set combinations for hydrogen-bonding in the water dimer with emphasis on basis set superposition error.

PubMed

Plumley, Joshua A; Dannenberg, J J

2011-06-01

We evaluate the performance of ten functionals (B3LYP, M05, M05-2X, M06, M06-2X, B2PLYP, B2PLYPD, X3LYP, B97D, and MPWB1K) in combination with 16 basis sets ranging in complexity from 6-31G(d) to aug-cc-pV5Z for the calculation of the H-bonded water dimer with the goal of defining which combinations of functionals and basis sets provide a combination of economy and accuracy for H-bonded systems. We have compared the results to the best non-density functional theory (non-DFT) molecular orbital (MO) calculations and to experimental results. Several of the smaller basis sets lead to qualitatively incorrect geometries when optimized on a normal potential energy surface (PES). This problem disappears when the optimization is performed on a counterpoise (CP) corrected PES. The calculated interaction energies (ΔEs) with the largest basis sets vary from -4.42 (B97D) to -5.19 (B2PLYPD) kcal/mol for the different functionals. Small basis sets generally predict stronger interactions than the large ones. We found that, because of error compensation, the smaller basis sets gave the best results (in comparison to experimental and high-level non-DFT MO calculations) when combined with a functional that predicts a weak interaction with the largest basis set. As many applications are complex systems and require economical calculations, we suggest the following functional/basis set combinations in order of increasing complexity and cost: (1) D95(d,p) with B3LYP, B97D, M06, or MPWB1k; (2) 6-311G(d,p) with B3LYP; (3) D95++(d,p) with B3LYP, B97D, or MPWB1K; (4) 6-311++G(d,p) with B3LYP or B97D; and (5) aug-cc-pVDZ with M05-2X, M06-2X, or X3LYP. Copyright © 2011 Wiley Periodicals, Inc.

Earth Observations taken by Expedition 34 crewmember

NASA Image and Video Library

2013-01-18

ISS034-E-032377 (18 Jan. 2013) --- Internal waves off Northern Trinidad are featured in this image photographed by an Expedition 34 crew member on the International Space Station. This photograph shows the north coast of the island of Trinidad in the southeastern Caribbean Sea, where heating of the land is setting off the growth of cumulus clouds. The light blue northwest-southeast trending plume at center is sediment from one of the rivers that flows into the sea here. Adjacent to, and appearing to cross the sediment plume, a series of subtle interacting arcs can be seen in the sea. These are known as internal waves which are the surface manifestation of slow waves moving tens of meters beneath the sea surface. These produce enough of an effect on the sea surface to be seen from space, but only where they are enhanced due to reflection of sunlight, or sunglint, back towards the space station. The image shows at least three sets of internal waves interacting. The most prominent set (top left) shows a “packet” of several waves moving from the northwest due to the tidal flow towards the north coast of Trinidad. Two less prominent, younger sets can be seen further out to sea. A very broad set enters the view from the north and northeast, and interacts at top center with the first set. All the internal waves are probably caused by the shelf break near Tobago (outside the image to top right). The shelf break is the step between shallow seas (around continents and islands) and the deep ocean. It is the line at which tides usually start to generate internal waves. The sediment plume at center is embedded in the Equatorial Current (also known as the Guyana Current) and is transporting material to the northwest—in almost the opposite direction to the movement of the internal waves. The current flows strongly from east to west around Trinidad, all the way from equatorial Africa, driven by year-round easterly winds. Seafarers in the vicinity of Trinidad are warned that the current, and its local reverse eddies, make navigation of smaller craft in these waters complicated and sometimes dangerous.

On the validity of the basis set superposition error and complete basis set limit extrapolations for the binding energy of the formic acid dimer

NASA Astrophysics Data System (ADS)

Miliordos, Evangelos; Xantheas, Sotiris S.

2015-03-01

We report the variation of the binding energy of the Formic Acid Dimer with the size of the basis set at the Coupled Cluster with iterative Singles, Doubles and perturbatively connected Triple replacements [CCSD(T)] level of theory, estimate the Complete Basis Set (CBS) limit, and examine the validity of the Basis Set Superposition Error (BSSE)-correction for this quantity that was previously challenged by Kalescky, Kraka, and Cremer (KKC) [J. Chem. Phys. 140, 084315 (2014)]. Our results indicate that the BSSE correction, including terms that account for the substantial geometry change of the monomers due to the formation of two strong hydrogen bonds in the dimer, is indeed valid for obtaining accurate estimates for the binding energy of this system as it exhibits the expected decrease with increasing basis set size. We attribute the discrepancy between our current results and those of KKC to their use of a valence basis set in conjunction with the correlation of all electrons (i.e., including the 1s of C and O). We further show that the use of a core-valence set in conjunction with all electron correlation converges faster to the CBS limit as the BSSE correction is less than half than the valence electron/valence basis set case. The uncorrected and BSSE-corrected binding energies were found to produce the same (within 0.1 kcal/mol) CBS limits. We obtain CCSD(T)/CBS best estimates for De = - 16.1 ± 0.1 kcal/mol and for D0 = - 14.3 ± 0.1 kcal/mol, the later in excellent agreement with the experimental value of -14.22 ± 0.12 kcal/mol.

Characterizing and Understanding the Remarkably Slow Basis Set Convergence of Several Minnesota Density Functionals for Intermolecular Interaction Energies

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

Mardirossian, Narbe; Head-Gordon, Martin

2013-08-22

For a set of eight equilibrium intermolecular complexes, it is discovered in this paper that the basis set limit (BSL) cannot be reached by aug-cc-pV5Z for three of the Minnesota density functionals: M06-L, M06-HF, and M11-L. In addition, the M06 and M11 functionals exhibit substantial, but less severe, difficulties in reaching the BSL. By using successively finer grids, it is demonstrated that this issue is not related to the numerical integration of the exchange-correlation functional. In addition, it is shown that the difficulty in reaching the BSL is not a direct consequence of the structure of the augmented functions inmore » Dunning’s basis sets, since modified augmentation yields similar results. By using a very large custom basis set, the BSL appears to be reached for the HF dimer for all of the functionals. As a result, it is concluded that the difficulties faced by several of the Minnesota density functionals are related to an interplay between the form of these functionals and the structure of standard basis sets. It is speculated that the difficulty in reaching the basis set limit is related to the magnitude of the inhomogeneity correction factor (ICF) of the exchange functional. A simple modification of the M06-L exchange functional that systematically reduces the basis set superposition error (BSSE) for the HF dimer in the aug-cc-pVQZ basis set is presented, further supporting the speculation that the difficulty in reaching the BSL is caused by the magnitude of the exchange functional ICF. In conclusion, the BSSE is plotted with respect to the internuclear distance of the neon dimer for two of the examined functionals.« less

Toward nonlinear magnonics: Intensity-dependent spin-wave switching in insulating side-coupled magnetic stripes

NASA Astrophysics Data System (ADS)

Sadovnikov, A. V.; Odintsov, S. A.; Beginin, E. N.; Sheshukova, S. E.; Sharaevskii, Yu. P.; Nikitov, S. A.

2017-10-01

We demonstrate that the nonlinear spin-wave transport in two laterally parallel magnetic stripes exhibit the intensity-dependent power exchange between the adjacent spin-wave channels. By the means of Brillouin light scattering technique, we investigate collective nonlinear spin-wave dynamics in the presence of magnetodipolar coupling. The nonlinear intensity-dependent effect reveals itself in the spin-wave mode transformation and differential nonlinear spin-wave phase shift in each adjacent magnetic stripe. The proposed analytical theory, based on the coupled Ginzburg-Landau equations, predicts the geometry design involving the reduction of power requirement to the all-magnonic switching. A very good agreement between calculation and experiment was found. In addition, a micromagnetic and finite-element approach has been independently used to study the nonlinear behavior of spin waves in adjacent stripes and the nonlinear transformation of spatial profiles of spin-wave modes. Our results show that the proposed spin-wave coupling mechanism provides the basis for nonlinear magnonic circuits and opens the perspectives for all-magnonic computing architecture.

First targeted search for gravitational-wave bursts from core-collapse supernovae in data of first-generation laser interferometer detectors

NASA Astrophysics Data System (ADS)

Abbott, B. P.; Abbott, R.; Abbott, T. D.; Abernathy, M. R.; Acernese, F.; Ackley, K.; Adams, C.; Adams, T.; Addesso, P.; Adhikari, R. X.; Adya, V. B.; Affeldt, C.; Agathos, M.; Agatsuma, K.; Aggarwal, N.; Aguiar, O. D.; Aiello, L.; Ain, A.; Ajith, P.; Allen, B.; Allocca, A.; Altin, P. A.; Anderson, S. B.; Anderson, W. G.; Arai, K.; Araya, M. C.; Arceneaux, C. C.; Areeda, J. S.; Arnaud, N.; Arun, K. G.; Ascenzi, S.; Ashton, G.; Ast, M.; Aston, S. M.; Astone, P.; Aufmuth, P.; Aulbert, C.; Babak, S.; Bacon, P.; Bader, M. K. M.; Baker, P. T.; Baldaccini, F.; Ballardin, G.; Ballmer, S. W.; Barayoga, J. C.; Barclay, S. E.; Barish, B. C.; Barker, D.; Barone, F.; Barr, B.; Barsotti, L.; Barsuglia, M.; Barta, D.; Bartlett, J.; Bartos, I.; Bassiri, R.; Basti, A.; Batch, J. C.; Baune, C.; Bavigadda, V.; Bazzan, M.; Behnke, B.; Bejger, M.; Bell, A. S.; Bell, C. J.; Berger, B. K.; Bergman, J.; Bergmann, G.; Berry, C. P. L.; Bersanetti, D.; Bertolini, A.; Betzwieser, J.; Bhagwat, S.; Bhandare, R.; Bilenko, I. A.; Billingsley, G.; Birch, J.; Birney, R.; Biscans, S.; Bisht, A.; Bitossi, M.; Biwer, C.; Bizouard, M. A.; Blackburn, J. K.; Blair, C. D.; Blair, D. G.; Blair, R. M.; Bloemen, S.; Bock, O.; Bodiya, T. P.; Boer, M.; Bogaert, G.; Bogan, C.; Bohe, A.; Bojtos, P.; Bond, C.; Bondu, F.; Bonnand, R.; Boom, B. A.; Bork, R.; Boschi, V.; Bose, S.; Bouffanais, Y.; Bozzi, A.; Bradaschia, C.; Brady, P. R.; Braginsky, V. B.; Branchesi, M.; Brau, J. E.; Briant, T.; Brillet, A.; Brinkmann, M.; Brisson, V.; Brockill, P.; Brooks, A. F.; Brown, D. A.; Brown, D. D.; Brown, N. M.; Buchanan, C. C.; Buikema, A.; Bulik, T.; Bulten, H. J.; Buonanno, A.; Buskulic, D.; Buy, C.; Byer, R. L.; Cadonati, L.; Cagnoli, G.; Cahillane, C.; Calderón Bustillo, J.; Callister, T.; Calloni, E.; Camp, J. B.; Cannon, K. C.; Cao, J.; Capano, C. D.; Capocasa, E.; Carbognani, F.; Caride, S.; Casanueva Diaz, J.; Casentini, C.; Caudill, S.; Cavaglià, M.; Cavalier, F.; Cavalieri, R.; Cella, G.; Cepeda, C. B.; Cerboni Baiardi, L.; Cerretani, G.; Cesarini, E.; Chakraborty, R.; Chalermsongsak, T.; Chamberlin, S. J.; Chan, M.; Chao, S.; Charlton, P.; Chassande-Mottin, E.; Chen, H. Y.; Chen, Y.; Cheng, C.; Chincarini, A.; Chiummo, A.; Cho, H. S.; Cho, M.; Chow, J. H.; Christensen, N.; Chu, Q.; Chua, S.; Chung, S.; Ciani, G.; Clara, F.; Clark, J. A.; Cleva, F.; Coccia, E.; Cohadon, P.-F.; Colla, A.; Collette, C. G.; Cominsky, L.; Constancio, M.; Conte, A.; Conti, L.; Cook, D.; Corbitt, T. R.; Cornish, N.; Corpuz, A.; Corsi, A.; Cortese, S.; Costa, C. A.; Coughlin, M. W.; Coughlin, S. B.; Coulon, J.-P.; Countryman, S. T.; Couvares, P.; Coward, D. M.; Cowart, M. J.; Coyne, D. C.; Coyne, R.; Craig, K.; Creighton, J. D. E.; Cripe, J.; Crowder, S. G.; Cumming, A.; Cunningham, L.; Cuoco, E.; Dal Canton, T.; Danilishin, S. L.; D'Antonio, S.; Danzmann, K.; Darman, N. S.; Dattilo, V.; Dave, I.; Daveloza, H. P.; Davier, M.; Davies, G. S.; Daw, E. J.; Day, R.; DeBra, D.; Debreczeni, G.; Degallaix, J.; De Laurentis, M.; Deléglise, S.; Del Pozzo, W.; Denker, T.; Dent, T.; Dergachev, V.; De Rosa, R.; DeRosa, R. T.; DeSalvo, R.; Dhurandhar, S.; Díaz, M. C.; Di Fiore, L.; Di Giovanni, M.; Di Girolamo, T.; Di Lieto, A.; Di Pace, S.; Di Palma, I.; Di Virgilio, A.; Dojcinoski, G.; Dolique, V.; Donovan, F.; Dooley, K. L.; Doravari, S.; Douglas, R.; Downes, T. P.; Drago, M.; Drever, R. W. P.; Driggers, J. C.; Du, Z.; Ducrot, M.; Dwyer, S. E.; Edo, T. B.; Edwards, M. C.; Effler, A.; Eggenstein, H.-B.; Ehrens, P.; Eichholz, J.; Eikenberry, S. S.; Engels, W.; Essick, R. C.; Etzel, T.; Evans, M.; Evans, T. M.; Everett, R.; Factourovich, M.; Fafone, V.; Fair, H.; Fairhurst, S.; Fan, X.; Fang, Q.; Farinon, S.; Farr, B.; Farr, W. M.; Favata, M.; Fays, M.; Fehrmann, H.; Fejer, M. M.; Ferrante, I.; Ferreira, E. C.; Ferrini, F.; Fidecaro, F.; Fiori, I.; Fiorucci, D.; Fisher, R. P.; Flaminio, R.; Fletcher, M.; Fournier, J.-D.; Frasca, S.; Frasconi, F.; Frei, Z.; Freise, A.; Frey, R.; Frey, V.; Fricke, T. T.; Fritschel, P.; Frolov, V. V.; Fulda, P.; Fyffe, M.; Gabbard, H. A. G.; Gair, J. R.; Gammaitoni, L.; Gaonkar, S. G.; Garufi, F.; Gaur, G.; Gehrels, N.; Gemme, G.; Genin, E.; Gennai, A.; George, J.; Gergely, L.; Germain, V.; Ghosh, Archisman; Ghosh, S.; Giaime, J. A.; Giardina, K. D.; Giazotto, A.; Gill, K.; Glaefke, A.; Goetz, E.; Goetz, R.; Gondan, L.; González, G.; Gonzalez Castro, J. M.; Gopakumar, A.; Gordon, N. A.; Gorodetsky, M. L.; Gossan, S. E.; Gosselin, M.; Gouaty, R.; Grado, A.; Graef, C.; Graff, P. B.; Granata, M.; Grant, A.; Gras, S.; Gray, C.; Greco, G.; Green, A. C.; Groot, P.; Grote, H.; Grunewald, S.; Guidi, G. M.; Guo, X.; Gupta, A.; Gupta, M. K.; Gushwa, K. E.; Gustafson, E. K.; Gustafson, R.; Hacker, J. J.; Hall, B. R.; Hall, E. D.; Hammond, G.; Haney, M.; Hanke, M. M.; Hanks, J.; Hanna, C.; Hannam, M. D.; Hanson, J.; Hardwick, T.; Harms, J.; Harry, G. M.; Harry, I. W.; Hart, M. J.; Hartman, M. T.; Haster, C.-J.; Haughian, K.; Heidmann, A.; Heintze, M. C.; Heitmann, H.; Hello, P.; Hemming, G.; Hendry, M.; Heng, I. S.; Hennig, J.; Heptonstall, A. W.; Heurs, M.; Hild, S.; Hoak, D.; Hodge, K. A.; Hofman, D.; Hollitt, S. E.; Holt, K.; Holz, D. E.; Hopkins, P.; Hosken, D. J.; Hough, J.; Houston, E. A.; Howell, E. J.; Hu, Y. M.; Huang, S.; Huerta, E. A.; Huet, D.; Hughey, B.; Husa, S.; Huttner, S. H.; Huynh-Dinh, T.; Idrisy, A.; Indik, N.; Ingram, D. R.; Inta, R.; Isa, H. N.; Isac, J.-M.; Isi, M.; Islas, G.; Isogai, T.; Iyer, B. R.; Izumi, K.; Jacqmin, T.; Jang, H.; Jani, K.; Jaranowski, P.; Jawahar, S.; Jiménez-Forteza, F.; Johnson, W. W.; Jones, D. I.; Jones, R.; Jonker, R. J. G.; Ju, L.; Haris, K.; Kalaghatgi, C. V.; Kalmus, P.; Kalogera, V.; Kamaretsos, I.; Kandhasamy, S.; Kang, G.; Kanner, J. B.; Karki, S.; Kasprzack, M.; Katsavounidis, E.; Katzman, W.; Kaufer, S.; Kaur, T.; Kawabe, K.; Kawazoe, F.; Kéfélian, F.; Kehl, M. S.; Keitel, D.; Kelley, D. B.; Kells, W.; Kennedy, R.; Key, J. S.; Khalaidovski, A.; Khalili, F. Y.; Khan, I.; Khan, S.; Khan, Z.; Khazanov, E. A.; Kijbunchoo, N.; Kim, Chunglee; Kim, J.; Kim, K.; Kim, Nam-Gyu; Kim, Namjun; Kim, Y.-M.; King, E. J.; King, P. J.; Kinzel, D. L.; Kissel, J. S.; Kleybolte, L.; Klimenko, S.; Koehlenbeck, S. M.; Kokeyama, K.; Koley, S.; Kondrashov, V.; Kontos, A.; Korobko, M.; Korth, W. Z.; Kowalska, I.; Kozak, D. B.; Kringel, V.; Krishnan, B.; Królak, A.; Krueger, C.; Kuehn, G.; Kumar, P.; Kuo, L.; Kutynia, A.; Lackey, B. D.; Landry, M.; Lange, J.; Lantz, B.; Lasky, P. D.; Lazzarini, A.; Lazzaro, C.; Leaci, P.; Leavey, S.; Lebigot, E. O.; Lee, C. H.; Lee, H. K.; Lee, H. M.; Lee, K.; Lenon, A.; Leonardi, M.; Leong, J. R.; Leroy, N.; Letendre, N.; Levin, Y.; Levine, B. M.; Li, T. G. F.; Libson, A.; Littenberg, T. B.; Lockerbie, N. A.; Loew, K.; Logue, J.; Lombardi, A. L.; Lord, J. E.; Lorenzini, M.; Loriette, V.; Lormand, M.; Losurdo, G.; Lough, J. D.; Lück, H.; Lundgren, A. P.; Luo, J.; Lynch, R.; Ma, Y.; MacDonald, T.; Machenschalk, B.; MacInnis, M.; Macleod, D. M.; Magaña-Sandoval, F.; Magee, R. M.; Mageswaran, M.; Majorana, E.; Maksimovic, I.; Malvezzi, V.; Man, N.; Mandel, I.; Mandic, V.; Mangano, V.; Mansell, G. L.; Manske, M.; Mantovani, M.; Marchesoni, F.; Marion, F.; Márka, S.; Márka, Z.; Markosyan, A. S.; Maros, E.; Martelli, F.; Martellini, L.; Martin, I. W.; Martin, R. M.; Martynov, D. V.; Marx, J. N.; Mason, K.; Masserot, A.; Massinger, T. J.; Masso-Reid, M.; Mastrogiovanni, S.; Matichard, F.; Matone, L.; Mavalvala, N.; Mazumder, N.; Mazzolo, G.; McCarthy, R.; McClelland, D. E.; McCormick, S.; McGuire, S. C.; McIntyre, G.; McIver, J.; McManus, D. J.; McWilliams, S. T.; Meacher, D.; Meadors, G. D.; Meidam, J.; Melatos, A.; Mendell, G.; Mendoza-Gandara, D.; Mercer, R. A.; Merilh, E. L.; Merzougui, M.; Meshkov, S.; Messenger, C.; Messick, C.; Metzdorff, R.; Meyers, P. M.; Mezzani, F.; Miao, H.; Michel, C.; Middleton, H.; Mikhailov, E. E.; Milano, L.; Miller, A. L.; Miller, J.; Millhouse, M.; Minenkov, Y.; Ming, J.; Mirshekari, S.; Mishra, C.; Mitra, S.; Mitrofanov, V. P.; Mitselmakher, G.; Mittleman, R.; Moggi, A.; Mohan, M.; Mohapatra, S. R. P.; Montani, M.; Moore, B. C.; Moore, C. J.; Moraru, D.; Moreno, G.; Morriss, S. R.; Mossavi, K.; Mours, B.; Mow-Lowry, C. M.; Mueller, C. L.; Mueller, G.; Muir, A. W.; Mukherjee, Arunava; Mukherjee, D.; Mukherjee, S.; Mukund, K. N.; Mullavey, A.; Munch, J.; Murphy, D. J.; Murray, P. G.; Mytidis, A.; Nardecchia, I.; Naticchioni, L.; Nayak, R. K.; Necula, V.; Nedkova, K.; Nelemans, G.; Neri, M.; Neunzert, A.; Newton, G.; Nguyen, T. T.; Nielsen, A. B.; Nissanke, S.; Nitz, A.; Nocera, F.; Nolting, D.; Normandin, M. E. N.; Nuttall, L. K.; Oberling, J.; Ochsner, E.; O'Dell, J.; Oelker, E.; Ogin, G. H.; Oh, J. J.; Oh, S. H.; Ohme, F.; Oliver, M.; Oppermann, P.; Oram, Richard J.; O'Reilly, B.; O'Shaughnessy, R.; Ott, C. D.; Ottaway, D. J.; Ottens, R. S.; Overmier, H.; Owen, B. J.; Pai, A.; Pai, S. A.; Palamos, J. R.; Palashov, O.; Palomba, C.; Pal-Singh, A.; Pan, H.; Pankow, C.; Pannarale, F.; Pant, B. C.; Paoletti, F.; Paoli, A.; Papa, M. A.; Paris, H. R.; Parker, W.; Pascucci, D.; Pasqualetti, A.; Passaquieti, R.; Passuello, D.; Patricelli, B.; Patrick, Z.; Pearlstone, B. L.; Pedraza, M.; Pedurand, R.; Pekowsky, L.; Pele, A.; Penn, S.; Pereira, R.; Perreca, A.; Phelps, M.; Piccinni, O. J.; Pichot, M.; Piergiovanni, F.; Pierro, V.; Pillant, G.; Pinard, L.; Pinto, I. M.; Pitkin, M.; Poggiani, R.; Popolizio, P.; Post, A.; Powell, J.; Prasad, J.; Predoi, V.; Premachandra, S. S.; Prestegard, T.; Price, L. R.; Prijatelj, M.; Principe, M.; Privitera, S.; Prix, R.; Prodi, G. A.; Prokhorov, L.; Puncken, O.; Punturo, M.; Puppo, P.; Pürrer, M.; Qi, H.; Qin, J.; Quetschke, V.; Quintero, E. A.; Quitzow-James, R.; Raab, F. J.; Rabeling, D. S.; Radkins, H.; Raffai, P.; Raja, S.; Rakhmanov, M.; Rapagnani, P.; Raymond, V.; Razzano, M.; Re, V.; Read, J.; Reed, C. M.; Regimbau, T.; Rei, L.; Reid, S.; Reitze, D. H.; Rew, H.; Ricci, F.; Riles, K.; Robertson, N. A.; Robie, R.; Robinet, F.; Rocchi, A.; Rolland, L.; Rollins, J. G.; Roma, V. J.; Romano, J. D.; Romano, R.; Romanov, G.; Romie, J. H.; Rosińska, D.; Rowan, S.; Rüdiger, A.; Ruggi, P.; Ryan, K.; Sachdev, S.; Sadecki, T.; Sadeghian, L.; Salconi, L.; Saleem, M.; Salemi, F.; Samajdar, A.; Sammut, L.; Sanchez, E. J.; Sandberg, V.; Sandeen, B.; Sanders, J. R.; Santamaria, L.; Sassolas, B.; Sathyaprakash, B. S.; Saulson, P. R.; Sauter, O. E. S.; Savage, R. L.; Sawadsky, A.; Schale, P.; Schilling, R.; Schmidt, J.; Schmidt, P.; Schnabel, R.; Schofield, R. M. S.; Schönbeck, A.; Schreiber, E.; Schuette, D.; Schutz, B. F.; Scott, J.; Scott, S. M.; Sellers, D.; Sentenac, D.; Sequino, V.; Sergeev, A.; Serna, G.; Setyawati, Y.; Sevigny, A.; Shaddock, D. A.; Shahriar, M. S.; Shaltev, M.; Shao, Z.; Shapiro, B.; Shawhan, P.; Sheperd, A.; Shoemaker, D. H.; Shoemaker, D. M.; Siellez, K.; Siemens, X.; Sieniawska, M.; Sigg, D.; Silva, A. D.; Simakov, D.; Singer, A.; Singer, L. P.; Singh, A.; Singh, R.; Singhal, A.; Sintes, A. M.; Slagmolen, B. J. J.; Smith, J. R.; Smith, N. D.; Smith, R. J. E.; Son, E. J.; Sorazu, B.; Sorrentino, F.; Souradeep, T.; Srivastava, A. K.; Staley, A.; Steinke, M.; Steinlechner, J.; Steinlechner, S.; Steinmeyer, D.; Stephens, B. C.; Stone, R.; Strain, K. A.; Straniero, N.; Stratta, G.; Strauss, N. A.; Strigin, S.; Sturani, R.; Stuver, A. L.; Summerscales, T. Z.; Sun, L.; Sutton, P. J.; Swinkels, B. L.; Szczepańczyk, M. J.; Tacca, M.; Talukder, D.; Tanner, D. B.; Tápai, M.; Tarabrin, S. P.; Taracchini, A.; Taylor, R.; Theeg, T.; Thirugnanasambandam, M. P.; Thomas, E. G.; Thomas, M.; Thomas, P.; Thorne, K. A.; Thorne, K. S.; Thrane, E.; Tiwari, S.; Tiwari, V.; Tokmakov, K. V.; Tomlinson, C.; Tonelli, M.; Torres, C. V.; Torrie, C. I.; Töyrä, D.; Travasso, F.; Traylor, G.; Trifirò, D.; Tringali, M. C.; Trozzo, L.; Tse, M.; Turconi, M.; Tuyenbayev, D.; Ugolini, D.; Unnikrishnan, C. S.; Urban, A. L.; Usman, S. A.; Vahlbruch, H.; Vajente, G.; Valdes, G.; van Bakel, N.; van Beuzekom, M.; van den Brand, J. F. J.; Van Den Broeck, C.; Vander-Hyde, D. C.; van der Schaaf, L.; van Heijningen, J. V.; van Veggel, A. A.; Vardaro, M.; Vass, S.; Vasúth, M.; Vaulin, R.; Vecchio, A.; Vedovato, G.; Veitch, J.; Veitch, P. J.; Venkateswara, K.; Verkindt, D.; Vetrano, F.; Viceré, A.; Vinciguerra, S.; Vine, D. J.; Vinet, J.-Y.; Vitale, S.; Vo, T.; Vocca, H.; Vorvick, C.; Voss, D. V.; Vousden, W. D.; Vyatchanin, S. P.; Wade, A. R.; Wade, L. E.; Wade, M.; Walker, M.; Wallace, L.; Walsh, S.; Wang, G.; Wang, H.; Wang, M.; Wang, X.; Wang, Y.; Ward, R. L.; Warner, J.; Was, M.; Weaver, B.; Wei, L.-W.; Weinert, M.; Weinstein, A. J.; Weiss, R.; Welborn, T.; Wen, L.; Weßels, P.; Westphal, T.; Wette, K.; Whelan, J. T.; Whitcomb, S. E.; White, D. J.; Whiting, B. F.; Williams, R. D.; Williamson, A. R.; Willis, J. L.; Willke, B.; Wimmer, M. H.; Winkler, W.; Wipf, C. C.; Wittel, H.; Woan, G.; Worden, J.; Wright, J. L.; Wu, G.; Yablon, J.; Yam, W.; Yamamoto, H.; Yancey, C. C.; Yap, M. J.; Yu, H.; Yvert, M.; ZadroŻny, A.; Zangrando, L.; Zanolin, M.; Zendri, J.-P.; Zevin, M.; Zhang, F.; Zhang, L.; Zhang, M.; Zhang, Y.; Zhao, C.; Zhou, M.; Zhou, Z.; Zhu, X. J.; Zucker, M. E.; Zuraw, S. E.; Zweizig, J.; LIGO Scientific Collaboration; Virgo Collaboration

2016-11-01

We present results from a search for gravitational-wave bursts coincident with two core-collapse supernovae observed optically in 2007 and 2011. We employ data from the Laser Interferometer Gravitational-wave Observatory (LIGO), the Virgo gravitational-wave observatory, and the GEO 600 gravitational-wave observatory. The targeted core-collapse supernovae were selected on the basis of (1) proximity (within approximately 15 Mpc), (2) tightness of observational constraints on the time of core collapse that defines the gravitational-wave search window, and (3) coincident operation of at least two interferometers at the time of core collapse. We find no plausible gravitational-wave candidates. We present the probability of detecting signals from both astrophysically well-motivated and more speculative gravitational-wave emission mechanisms as a function of distance from Earth, and discuss the implications for the detection of gravitational waves from core-collapse supernovae by the upgraded Advanced LIGO and Virgo detectors.

Measurement and simulation of millimeter wave scattering cross-sections from steel-reinforced concrete

NASA Astrophysics Data System (ADS)

Hassan, A. M.; Martys, N. S.; Garboczi, E. J.; McMichael, R. D.; Stiles, M. D.; Plusquellic, D. F.; Stutzman, P. E.; Wang, S.; Provenzano, V.; Surek, J. T.; Novotny, D. R.; Coder, J. B.; Janezic, M. D.; Kim, S.

2014-02-01

Some iron oxide corrosion products exhibit antiferromagnetic magnetic resonances (AFMR) at frequencies on the order of 100 GHz at ambient temperatures. AFMR can be detected in laboratory conditions, which serves as the basis for a new non-destructive spectroscopic method for detecting early corrosion. When attempting to measure the steel corrosion in reinforced concrete in the field, rebar geometry must be taken into account. Experiments and numerical simulations have been developed at frequencies near 100 GHz to sort out these effects. The experimental setup involves a vector network analyzer with converter heads to up-convert the output frequency, which is then connected to a horn antenna followed by a 7.5 cm diameter polymer lens to focus the waves on the sample. Two sets of samples were studied: uniform cylindrical rods and rebar corrosion samples broken out of concrete with different kinds of coatings. Electromagnetic scattering from uniform rods were calculated numerically using classical modal expansion. A finite-element electromagnetic solver was used to model more complex rebar geometry and non-uniform corrosion layers. Experimental and numerical data were compared to help quantify and understand the anticipated effect of local geometrical features on AFMR measurements.

Monte Carlo simulations of skin exposure to electromagnetic field from 10 GHz to 1 THz

NASA Astrophysics Data System (ADS)

Sasaki, Kensuke; Mizuno, Maya; Wake, Kanako; Watanabe, Soichi

2017-09-01

In this study, we present an assessment of human-body exposure to an electromagnetic field at frequencies ranging from 10 GHz to 1 THz. The energy absorption and temperature elevation were assessed by solving boundary value problems of the one-dimensional Maxwell equations and a bioheat equation for a multilayer plane model. Dielectric properties were measured in~vitro at frequencies of up to 1 THz at body temperature. A Monte Carlo simulation was conducted to assess variations of the transmittance into a skin surface and temperature elevation inside a body by considering the variation of the tissue thickness due to individual differences among human bodies. Furthermore, the impact of the dielectric properties of adipose tissue on temperature elevation, for which large discrepancies between our present measurement results and those in past works were observed, was also examined. We found that the dielectric properties of adipose tissue do not impact on temperature elevation at frequencies over 30 GHz. The potential risk of skin burn was discussed on the basis of the temperature elevation in millimeter-wave and terahertz-wave exposure. Furthermore, the consistency of the basic restrictions in the international guidelines set by ICNIRP was discussed.

Time-dependent quantum chemistry of laser driven many-electron molecules

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

Nguyen-Dang, Thanh-Tung; Couture-Bienvenue, Étienne; Viau-Trudel, Jérémy

2014-12-28

A Time-Dependent Configuration Interaction approach using multiple Feshbach partitionings, corresponding to multiple ionization stages of a laser-driven molecule, has recently been proposed [T.-T. Nguyen-Dang and J. Viau-Trudel, J. Chem. Phys. 139, 244102 (2013)]. To complete this development toward a fully ab-initio method for the calculation of time-dependent electronic wavefunctions of an N-electron molecule, we describe how tools of multiconfiguration quantum chemistry such as the management of the configuration expansion space using Graphical Unitary Group Approach concepts can be profitably adapted to the new context, that of time-resolved electronic dynamics, as opposed to stationary electronic structure. The method is applied tomore » calculate the detailed, sub-cycle electronic dynamics of BeH{sub 2}, treated in a 3–21G bound-orbital basis augmented by a set of orthogonalized plane-waves representing continuum-type orbitals, including its ionization under an intense λ = 800 nm or λ = 80 nm continuous-wave laser field. The dynamics is strongly non-linear at the field-intensity considered (I ≃ 10{sup 15} W/cm{sup 2}), featuring important ionization of an inner-shell electron and strong post-ionization bound-electron dynamics.« less

Quantum trajectory analysis of multimode subsystem-bath dynamics.

PubMed

Wyatt, Robert E; Na, Kyungsun

2002-01-01

The dynamics of a swarm of quantum trajectories is investigated for systems involving the interaction of an active mode (the subsystem) with an M-mode harmonic reservoir (the bath). Equations of motion for the position, velocity, and action function for elements of the probability fluid are integrated in the Lagrangian (moving with the fluid) picture of quantum hydrodynamics. These fluid elements are coupled through the Bohm quantum potential and as a result evolve as a correlated ensemble. Wave function synthesis along the trajectories permits an exact description of the quantum dynamics for the evolving probability fluid. The approach is fully quantum mechanical and does not involve classical or semiclassical approximations. Computational results are presented for three systems involving the interaction on an active mode with M=1, 10, and 15 bath modes. These results include configuration space trajectory evolution, flux analysis of the evolving ensemble, wave function synthesis along trajectories, and energy partitioning along specific trajectories. These results demonstrate the feasibility of using a small number of quantum trajectories to obtain accurate quantum results on some types of open quantum systems that are not amenable to standard quantum approaches involving basis set expansions or Eulerian space-fixed grids.

T-wave end detection using neural networks and Support Vector Machines.

PubMed

Suárez-León, Alexander Alexeis; Varon, Carolina; Willems, Rik; Van Huffel, Sabine; Vázquez-Seisdedos, Carlos Román

2018-05-01

In this paper we propose a new approach for detecting the end of the T-wave in the electrocardiogram (ECG) using Neural Networks and Support Vector Machines. Both, Multilayer Perceptron (MLP) neural networks and Fixed-Size Least-Squares Support Vector Machines (FS-LSSVM) were used as regression algorithms to determine the end of the T-wave. Different strategies for selecting the training set such as random selection, k-means, robust clustering and maximum quadratic (Rényi) entropy were evaluated. Individual parameters were tuned for each method during training and the results are given for the evaluation set. A comparison between MLP and FS-LSSVM approaches was performed. Finally, a fair comparison of the FS-LSSVM method with other state-of-the-art algorithms for detecting the end of the T-wave was included. The experimental results show that FS-LSSVM approaches are more suitable as regression algorithms than MLP neural networks. Despite the small training sets used, the FS-LSSVM methods outperformed the state-of-the-art techniques. FS-LSSVM can be successfully used as a T-wave end detection algorithm in ECG even with small training set sizes. Copyright © 2018 Elsevier Ltd. All rights reserved.

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

Miliordos, Evangelos; Aprà, Edoardo; Xantheas, Sotiris S.

We establish a new estimate for the binding energy between two benzene molecules in the parallel-displaced (PD) conformation by systematically converging (i) the intra- and intermolecular geometry at the minimum, (ii) the expansion of the orbital basis set, and (iii) the level of electron correlation. The calculations were performed at the second-order Møller–Plesset perturbation (MP2) and the coupled cluster including singles, doubles, and a perturbative estimate of triples replacement [CCSD(T)] levels of electronic structure theory. At both levels of theory, by including results corrected for basis set superposition error (BSSE), we have estimated the complete basis set (CBS) limit bymore » employing the family of Dunning’s correlation-consistent polarized valence basis sets. The largest MP2 calculation was performed with the cc-pV6Z basis set (2772 basis functions), whereas the largest CCSD(T) calculation was with the cc-pV5Z basis set (1752 basis functions). The cluster geometries were optimized with basis sets up to quadruple-ζ quality, observing that both its intra- and intermolecular parts have practically converged with the triple-ζ quality sets. The use of converged geometries was found to play an important role for obtaining accurate estimates for the CBS limits. Our results demonstrate that the binding energies with the families of the plain (cc-pVnZ) and augmented (aug-cc-pVnZ) sets converge [within <0.01 kcal/mol for MP2 and <0.15 kcal/mol for CCSD(T)] to the same CBS limit. In addition, the average of the uncorrected and BSSE-corrected binding energies was found to converge to the same CBS limit much faster than either of the two constituents (uncorrected or BSSE-corrected binding energies). Due to the fact that the family of augmented basis sets (especially for the larger sets) causes serious linear dependency problems, the plain basis sets (for which no linear dependencies were found) are deemed as a more efficient and straightforward path for obtaining an accurate CBS limit. We considered extrapolations of the uncorrected (ΔE) and BSSE-corrected (ΔE cp) binding energies, their average value (ΔE ave), as well as the average of the latter over the plain and augmented sets (Δ~E ave) with the cardinal number of the basis set n. Our best estimate of the CCSD(T)/CBS limit for the π–π binding energy in the PD benzene dimer is D e = -2.65 ± 0.02 kcal/mol. The best CCSD(T)/cc-pV5Z calculated value is -2.62 kcal/mol, just 0.03 kcal/mol away from the CBS limit. For comparison, the MP2/CBS limit estimate is -5.00 ± 0.01 kcal/mol, demonstrating a 90% overbinding with respect to CCSD(T). Finally, the spin-component-scaled (SCS) MP2 variant was found to closely reproduce the CCSD(T) results for each basis set, while scaled opposite spin (SOS) MP2 yielded results that are too low when compared to CCSD(T).« less

Atomization Energies of SO and SO2; Basis Set Extrapolation Revisted

NASA Technical Reports Server (NTRS)

Bauschlicher, Charles W., Jr.; Ricca, Alessandra; Arnold, James (Technical Monitor)

1998-01-01

The addition of tight functions to sulphur and extrapolation to the complete basis set limit are required to obtain accurate atomization energies. Six different extrapolation procedures are tried. The best atomization energies come from the series of basis sets that yield the most consistent results for all extrapolation techniques. In the variable alpha approach, alpha values larger than 4.5 or smaller than 3, appear to suggest that the extrapolation may not be reliable. It does not appear possible to determine a reliable basis set series using only the triple and quadruple zeta based sets. The scalar relativistic effects reduce the atomization of SO and SO2 by 0.34 and 0.81 kcal/mol, respectively, and clearly must be accounted for if a highly accurate atomization energy is to be computed. The magnitude of the core-valence (CV) contribution to the atomization is affected by missing diffuse valence functions. The CV contribution is much more stable if basis set superposition errors are accounted for. A similar study of SF, SF(+), and SF6 shows that the best family of basis sets varies with the nature of the S bonding.

Determination of the mode composition of long-wave disturbances in a supersonic flow in a hotshot wind tunnel

NASA Astrophysics Data System (ADS)

Tsyryulnikov, I. S.; Kirilovskiy, S. V.; Poplavskaya, T. V.

2016-10-01

In this paper, we describe a new method of mode decomposition of disturbances on the basis of specific features of interaction of long-wave free-stream disturbances with the shock wave and knowing the trends of changing of the conversion factors of various disturbance modes due to variations of the shock wave incidence angle. The range of admissible root-mean-square amplitudes of oscillations of vortex, entropy, and acoustic modes in the free stream generated in IT-302M was obtained by using the pressure fluctuations measured on the model surface and the calculated conversion factors.

Evidence of a Love wave bandgap in a quartz substrate coated with a phononic thin layer

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

Liu, Ting-Wei; Wu, Tsung-Tsong, E-mail: wutt@ntu.edu.tw; Lin, Yu-Ching

This paper presents a numerical and experimental study of Love wave propagation in a micro-fabricated phononic crystal (PC) structure consisting of a 2D, periodically etched silica film deposited on a quartz substrate. The dispersion characteristics of Love waves in such a phononic structure were analyzed with various geometric parameters by using complex band structure calculations. For the experiment, we adopted reactive-ion etching with electron-beam lithography to fabricate a submicrometer phononic structure. The measured results exhibited consistency with the numerical prediction. The results of this study may serve as a basis for developing PC-based Love wave devices.

Scanning tunneling microscopy current from localized basis orbital density functional theory

NASA Astrophysics Data System (ADS)

Gustafsson, Alexander; Paulsson, Magnus

2016-03-01

We present a method capable of calculating elastic scanning tunneling microscopy (STM) currents from localized atomic orbital density functional theory (DFT). To overcome the poor accuracy of the localized orbital description of the wave functions far away from the atoms, we propagate the wave functions, using the total DFT potential. From the propagated wave functions, the Bardeen's perturbative approach provides the tunneling current. To illustrate the method we investigate carbon monoxide adsorbed on a Cu(111) surface and recover the depression/protrusion observed experimentally with normal/CO-functionalized STM tips. The theory furthermore allows us to discuss the significance of s - and p -wave tips.

Calculating Interaction Energies Using First Principle Theories: Consideration of Basis Set Superposition Error and Fragment Relaxation

ERIC Educational Resources Information Center

Bowen, J. Philip; Sorensen, Jennifer B.; Kirschner, Karl N.

2007-01-01

The analysis explains the basis set superposition error (BSSE) and fragment relaxation involved in calculating the interaction energies using various first principle theories. Interacting the correlated fragment and increasing the size of the basis set can help in decreasing the BSSE to a great extent.

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

Papp, A., E-mail: apapp@nd.edu; Pázmány Péter Catholic University, Faculty of Information Technology, Budapest 1088; Porod, W., E-mail: porod@nd.edu

We study coupled ferromagnetic layers, which could facilitate low loss, sub 100 nm wavelength spin-wave propagation and manipulation. One of the layers is a low-loss garnet film (such as yttrium iron garnet (YIG)) that enables long-distance, coherent spin-wave propagation. The other layer is made of metal-based (Permalloy, Co, and CoFe) magnetoelectronic structures that can be used to generate, manipulate, and detect the spin waves. Using micromagnetic simulations, we analyze the interactions between the spin waves in the YIG and the metallic nanomagnet structures and demonstrate the components of a scalable spin-wave based signal processing device. We argue that such hybrid-metallic ferromagnetmore » structures can be the basis of potentially high-performance, ultra low-power computing devices.« less

Preliminary hydrodynamic analysis of landslide-generated waves in Tidal Inlet, Glacier Bay National Park, Alaska

USGS Publications Warehouse

Geist, Eric L.; Jakob, Matthias; Wieczoreck, Gerald F.; Dartnell, Peter

2003-01-01

A landslide block perched on the northern wall of Tidal Inlet, Glacier Bay National Park (Figure 1), has the potential to generate large waves in Tidal Inlet and the western arm of Glacier Bay if it were to fail catastrophically. Landslide-generated waves are a particular concern for cruise ships transiting through Glacier Bay on a daily basis during the summer months. The objective of this study is to estimate the range of wave amplitudes and periods in the western arm of Glacier Bay from a catastrophic landslide in Tidal Inlet. This study draws upon preliminary findings of a field survey by Wieczorek et al. (2003), and evaluates the effects of variations in landslide source parameters on the wave characteristics.

Lateralization of Travelling Wave Response in the Hearing Organ of Bushcrickets

PubMed Central

Palghat Udayashankar, Arun; Kössl, Manfred; Nowotny, Manuela

2014-01-01

Travelling waves are the physical basis of frequency discrimination in many vertebrate and invertebrate taxa, including mammals, birds, and some insects. In bushcrickets (Tettigoniidae), the crista acustica is the hearing organ that has been shown to use sound-induced travelling waves. Up to now, data on mechanical characteristics of sound-induced travelling waves were only available along the longitudinal (proximal-distal) direction. In this study, we use laser Doppler vibrometry to investigate in-vivo radial (anterior-posterior) features of travelling waves in the tropical bushcricket Mecopoda elongata. Our results demonstrate that the maximum of sound-induced travelling wave amplitude response is always shifted towards the anterior part of the crista acustica. This lateralization of the travelling wave response induces a tilt in the motion of the crista acustica, which presumably optimizes sensory transduction by exerting a shear motion on the sensory cilia in this hearing organ. PMID:24465889

Magnetosheath lion roars

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

Smith, E.J.; Tsurutani, B.T.

1976-05-01

Lion roars, which are intense packets of electromagnetic waves characteristically found in the magneosheath, have been studied. On the basis of these observations, several possible wave generation mechanisms are examined. Landau resonance is considered to be an unlikely source because this mechanism requires a substantial component of the wave electric field paralle to B, and the observation that the waves propagate along the ambient field is contrary to this requirement. It is not obvious that electron cyclotron resonance is responsible, because the field magnitude decreases should cause T/sub parallel//T/sub perpendicular/ to increase, and this rise could lead to wave dampingmore » rather than wave growth. A model which is consistent with all the observations of this study is a proton cyclotron overstability involving 10-keV protons streaming through the magnetosheath. It appears possible that the streaming protons could produce both the waves and the field decreases and that all three would be coincident. (AIP)« less

Re-evaluation of ``;The Propagation of Radiation in the Spherical Wave Form''

NASA Astrophysics Data System (ADS)

Joshi, Narahari V.

2012-03-01

It is well accepted that radiation propagates in the free space (without obstacles) in a spherical wave form as well as in a plane wave form. Almost all observed phenomena such as interference, diffraction etc are explained satisfactorily on the basis of spherical wave propagation with a slight alteration in the mathematical treatment. However, one of the fundamental aspects, namely the intensity of the radiation as a function of the distance still remains an unsolved problem as the intensity varies with 1/(distance)2 when one represents the propagation in terms of spherical waves while it is independent of the distance if it is considered as a plane wave. In order to understand this puzzle, the propagation by a spherical wave form is reexamined. It is found that conversion of fields into particle (vice versa), via the field quantization process, explains several dilemma related with the radiation propagation.

Acoustic Waves in Medical Imaging and Diagnostics

PubMed Central

Sarvazyan, Armen P.; Urban, Matthew W.; Greenleaf, James F.

2013-01-01

Up until about two decades ago acoustic imaging and ultrasound imaging were synonymous. The term “ultrasonography,” or its abbreviated version “sonography” meant an imaging modality based on the use of ultrasonic compressional bulk waves. Since the 1990s numerous acoustic imaging modalities started to emerge based on the use of a different mode of acoustic wave: shear waves. It was demonstrated that imaging with these waves can provide very useful and very different information about the biological tissue being examined. We will discuss physical basis for the differences between these two basic modes of acoustic waves used in medical imaging and analyze the advantages associated with shear acoustic imaging. A comprehensive analysis of the range of acoustic wavelengths, velocities, and frequencies that have been used in different imaging applications will be presented. We will discuss the potential for future shear wave imaging applications. PMID:23643056

On the importance of local orbitals using second energy derivatives for d and f electrons

NASA Astrophysics Data System (ADS)

Karsai, Ferenc; Tran, Fabien; Blaha, Peter

2017-11-01

The all-electron linearized augmented plane wave (LAPW) methods are among the most accurate to solve the Kohn-Sham equations of density functional theory for periodic solids. In the LAPW methods, the unit cell is partitioned into spheres surrounding the atoms, inside which the wave functions are expanded into spherical harmonics, and the interstitial region, where the wave functions are expanded in Fourier series. Recently, Michalicek et al. (2013) reported an analysis of the so-called linearization error, which is inherent to the basis functions inside the spheres, and advocated the use of local orbital basis functions involving the second energy derivative of the radial part (HDLO). In the present work, we report the implementation of such basis functions into the WIEN2k code, and discuss in detail the improvement in terms of accuracy. From our tests, which involve atoms from the whole periodic table, it is concluded that for ground-state properties (e.g., equilibrium volume) the use of HDLO is necessary only for atoms with d or f electrons in the valence and large atomic spheres. For unoccupied states which are not too high above the Fermi energy, HDLO systematically improve the band structure, which may be of importance for the calculation of optical properties.

Helical localized wave solutions of the scalar wave equation.

PubMed

Overfelt, P L

2001-08-01

A right-handed helical nonorthogonal coordinate system is used to determine helical localized wave solutions of the homogeneous scalar wave equation. Introducing the characteristic variables in the helical system, i.e., u = zeta - ct and v = zeta + ct, where zeta is the coordinate along the helical axis, we can use the bidirectional traveling plane wave representation and obtain sets of elementary bidirectional helical solutions to the wave equation. Not only are these sets bidirectional, i.e., based on a product of plane waves, but they may also be broken up into right-handed and left-handed solutions. The elementary helical solutions may in turn be used to create general superpositions, both Fourier and bidirectional, from which new solutions to the wave equation may be synthesized. These new solutions, based on the helical bidirectional superposition, are members of the class of localized waves. Examples of these new solutions are a helical fundamental Gaussian focus wave mode, a helical Bessel-Gauss pulse, and a helical acoustic directed energy pulse train. Some of these solutions have the interesting feature that their shape and localization properties depend not only on the wave number governing propagation along the longitudinal axis but also on the normalized helical pitch.

A Simple Demonstration for Exploring the Radio Waves Generated by a Mobile Phone

ERIC Educational Resources Information Center

Hare, Jonathan

2010-01-01

Described is a simple low cost home-made device that converts the radio wave energy from a mobile phone signal into electricity for lighting an LED. No battery or complex circuitry is required. The device can form the basis of a range of interesting experiments on the physics and technology of mobile phones. (Contains 5 figures.)

The effect of diffuse basis functions on valence bond structural weights

NASA Astrophysics Data System (ADS)

Galbraith, John Morrison; James, Andrew M.; Nemes, Coleen T.

2014-03-01

Structural weights and bond dissociation energies have been determined for H-F, H-X, and F-X molecules (-X = -OH, -NH2, and -CH3) at the valence bond self-consistent field (VBSCF) and breathing orbital valence bond (BOVB) levels of theory with the aug-cc-pVDZ and 6-31++G(d,p) basis sets. At the BOVB level, the aug-cc-pVDZ basis set yields a counterintuitive ordering of ionic structural weights when the initial heavy atom s-type basis functions are included. For H-F, H-OH, and F-X, the ordering follows chemical intuition when these basis functions are not included. These counterintuitive weights are shown to be a result of the diffuse polarisation function on one VB fragment being spatially located, in part, on the other VB fragment. Except in the case of F-CH3, this problem is corrected with the 6-31++G(d,p) basis set. The initial heavy atom s-type functions are shown to make an important contribution to the VB orbitals and bond dissociation energies and, therefore, should not be excluded. It is recommended to not use diffuse basis sets in valence bond calculations unless absolutely necessary. If diffuse basis sets are needed, the 6-31++G(d,p) basis set should be used with caution and the structural weights checked against VBSCF values which have been shown to follow the expected ordering in all cases.

Impact of pacing and high-pass filter settings on ventricular bipolar electrograms in implantable cardioverter defibrillator systems. - Implication of predictors for inappropriate therapy caused by oversensing of repolarization electrograms-.

PubMed

Maesato, Akira; Higa, Satoshi; Lin, Yenn-Jiang; Chinen, Ichiro; Ishigaki, Sugako; Yajima, Machiko; Masuzaki, Hiroaki; Chen, Shih-Ann

2011-01-01

Predictors of T wave oversensing with implantable cardioverter-defibrillator (ICD) systems remains to be clarified. Thirteen consecutive patients who underwent ICD implantations were included. The depolarization (R) and repolarization (T) of bipolar electrograms during baseline, AAI and DDD modes, and an isoproterenol (ISO) infusion were evaluated. The R wave amplitude during DDD was significantly lower as compared to that during the other conditions in all high-pass filter settings. In contrast, there was no significant difference in the T wave amplitude during the DDD as compared to the other conditions. With the DDD, there was a significantly higher incidence of a T/R ratio of greater than 0.25 as compared to that with the other conditions. T wave amplitude in Brugada syndrome was significantly higher than that in non-Brugada syndrome. The existence of Brugada syndrome and T/R ratio during the AAI with a high-pass filter setting of 10/20 Hz was an excellent predictor of T wave oversensing in the follow-up period. DDD had a significant impact on the R wave amplitude reduction and the T/R ratio during AAI can be predictors of T wave oversensing. These findings have important implications for inappropriate shocks due to T wave oversensing.

On microseisms recorded near the Ligurian coast (Italy) and their relationship with sea wave height

NASA Astrophysics Data System (ADS)

Ferretti, G.; Zunino, A.; Scafidi, D.; Barani, S.; Spallarossa, D.

2013-07-01

In this study, microseism recordings from a near coast seismic station and concurrent significant sea wave heights (H_{1/3}) are analysed to calibrate an empirical relation for predicting sea wave height in the Ligurian Sea. The study stems from the investigation of the damaging sea storms occurred in the Ligurian Sea between 2008 October and November. Analysing data collected in this time frame allows identification of two types of microseism signal, one associated to the local sea wave motion and one attributable to a remote source area. The former is dominated by frequencies greater than 0.2 Hz and the latter by frequencies between 0.07 and 0.14 Hz. Moreover, comparison of microseism spectrogram and significant sea wave heights reveals a strong correlation in that the spectral energy content of microseism results proportional to the sea wave height observed in the same time window. Hence, an extended data set including also observations from January to December 2011 is used to calibrate an empirical predictive relation for sea wave height whose functional form is a modified version of the classical definition of H_{1/3}. By means of a Markov chain Monte Carlo algorithm we set up a procedure to investigate the inverse problem and to find a set of parameter values for predicting sea wave heights from microseism.

Earth observations taken from orbiter Discovery during STS-91 mission

NASA Image and Video Library

2016-08-24

STS091-713-061 (2-12 June 1998) --- The vertical stabilizer of the Space Shuttle Discovery runs through this Atlantic Ocean image made from its crew cabin. Many sets of internal waves are seen in the 70mm frame traveling through an area off the Atlantic coast of Nova Scotia, Canada. There are seven sets that run perpendicular to each other. Internal waves are tidally induced and travel below the surface of the ocean along a density change which occurs often around 150 feet deep. According to NASA scientists studying the STS-91 collection, the waves are visible because, as the wave action smoothes out the smaller waves on the surface, the manner in which the sun is reflected is changed.

Nonlinear extraordinary wave in dense plasma

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

Krasovitskiy, V. B., E-mail: krasovit@mail.ru; Turikov, V. A.

2013-10-15

Conditions for the propagation of a slow extraordinary wave in dense magnetized plasma are found. A solution to the set of relativistic hydrodynamic equations and Maxwell’s equations under the plasma resonance conditions, when the phase velocity of the nonlinear wave is equal to the speed of light, is obtained. The deviation of the wave frequency from the resonance frequency is accompanied by nonlinear longitudinal-transverse oscillations. It is shown that, in this case, the solution to the set of self-consistent equations obtained by averaging the initial equations over the period of high-frequency oscillations has the form of an envelope soliton. Themore » possibility of excitation of a nonlinear wave in plasma by an external electromagnetic pulse is confirmed by numerical simulations.« less

Low energy electron-impact study of AlO using the R-matrix method

NASA Astrophysics Data System (ADS)

Kaur, Savinder; Baluja, Kasturi L.; Bassi, Monika

2017-11-01

This comprehensive study reports the electron-impact on the open shell AlO molecule at low energy (less than 10 eV) using the R-matrix method. We present the elastic (integrated and differential), momentum-transfer, electronic excitation and ionisation cross sections; along with effective collision frequency over a wide electron temperature range (1000-100 000 K). Correlations via a configuration interaction technique are used to represent the target states. Calculations are performed in the static-exchange and 24-target states close-coupling approximation at the experimental bond length of 1.6178 Å. We have used different basis sets 6-311G*, double zeta, polarization (DZP), cc-pCVTZ to represent our target states. We have chosen the Gaussian Type Orbitals (GTOs) basis set DZP to represent the atomic orbitals which gave the best one-electron properties of the molecule. The calculated dipole moment (1.713 au), rotational constant (0.641399 cm-1) and the vertical excitation energies are in concurrence with the best available data. The continuum electron is also represented by GTOs and is placed at the center of mass of the molecule. Resonance analysis is carried out to assign the resonance parameters and the parentage of detected resonances by fitting the eigenphase sums to the Breit-Wigner profile. Our study has detected three core-excited shape resonances in the 24-state model. We detect a stable bound state of AlO- of 1 A 1 symmetry having configuration 1 σ 2 … 7 σ 21 π 42 π 4 with a vertical electronic affinity value of 2.59 eV which is in good accord with the experimental value of 2.6 ± (0.01) eV. The ionisation cross sections are calculated using the Binary-Encounter-Bethe Model in which Hartree-Fock molecular orbitals at self-consistent level are used to calculate kinetic and binding energies of the occupied molecular orbitals. We include partial waves up to g-wave beyond which Born closure method is employed to obtain converged cross sections.

On the Contribution of Curl-Free Current Patterns to the Ultimate Intrinsic Signal-to-Noise Ratio at Ultra-High Field Strength.

PubMed

Pfrommer, Andreas; Henning, Anke

2017-05-01

The ultimate intrinsic signal-to-noise ratio (SNR) is a coil independent performance measure to compare different receive coil designs. To evaluate this benchmark in a sample, a complete electromagnetic basis set is required. The basis set can be obtained by curl-free and divergence-free surface current distributions, which excite linearly independent solutions to Maxwell's equations. In this work, we quantitatively investigate the contribution of curl-free current patterns to the ultimate intrinsic SNR in a spherical head-sized model at 9.4 T. Therefore, we compare the ultimate intrinsic SNR obtained with having only curl-free or divergence-free current patterns, with the ultimate intrinsic SNR obtained from a combination of curl-free and divergence-free current patterns. The influence of parallel imaging is studied for various acceleration factors. Moreover results for different field strengths (1.5 T up to 11.7 T) are presented at specific voxel positions and acceleration factors. The full-wave electromagnetic problem is analytically solved using dyadic Green's functions. We show, that at ultra-high field strength (B 0 ⩾7T) a combination of curl-free and divergence-free current patterns is required to achieve the best possible SNR at any position in a spherical head-sized model. On 1.5- and 3T platforms, divergence-free current patterns are sufficient to cover more than 90% of the ultimate intrinsic SNR. Copyright © 2017 John Wiley & Sons, Ltd.

Quantum mechanics of conformally and minimally coupled Friedmann-Robertson-Walker cosmology

NASA Astrophysics Data System (ADS)

Kim, Sang Pyo

1992-10-01

The expansion method by a time-dependent basis of the eigenfunctions for the space-coordinate-dependent sub-Hamiltonian is one of the most natural frameworks for quantum systems, relativistic as well as nonrelativistic. The complete set of wave functions is found in the product integral formulation, whose constants of integration are fixed by Cauchy initial data. The wave functions for the Friedmann-Robertson-Walker (FRW) cosmology conformally and minimally coupled to a scalar field with a power-law potential or a polynomial potential are expanded in terms of the eigenfunctions of the scalar field sub-Hamiltonian part. The resultant gravitational field part which is an ``intrinsic'' timelike variable-dependent matrix-valued differential equation is solved again in the product integral formulation. There are classically allowed regions for the ``intrinsic'' timelike variable depending on the scalar field quantum numbers and these regions increase accordingly as the quantum numbers increase. For a fixed large three-geometry the wave functions corresponding to the low excited (small quantum number) states of the scalar field are exponentially damped or diverging and the wave functions corresponding to the high excited (large quantum number) states are still oscillatory but become eventually exponential as the three-geometry becomes larger. Furthermore, a proposal is advanced that the wave functions exponentially damped for a large three-geometry may be interpreted as ``tunneling out'' wave functions into, and the wave functions exponentially diverging as ``tunneling in'' from, different universes with the same or different topologies, the former being interpreted as the recently proposed Hawking-Page wormhole wave functions. It is observed that there are complex as well as Euclidean actions depending on the quantum numbers of the scalar field part outside the classically allowed region both of the gravitational and scalar fields, suggesting the usefulness of complex geometry and complex trajectories. From the most general wave functions for the FRW cosmology conformally coupled to scalar field, the boundary conditions for the wormhole wave functions are modified so that the modulus of wave functions, instead of the wave functions themselves, should be exponentially damped for a large three-geometry and be regular up to some negative power of the three-geometry as the three-geometry collapses. The wave functions for the FRW cosmology minimally coupled to an inhomogeneous scalar field are similarly found in the product integral formulation. The role of a large number of the inhomogeneous modes of the scalar field is not only to increase the classically allowed regions for the gravitational part but also to provide a mechanism of the decoherence of quantum interferences between the different sizes of the universe.

Internal inertia-gravity waves in the tropical lower stratosphere observed by the Arecibo radar

NASA Technical Reports Server (NTRS)

Maekawa, Y.; Kato, S.; Fukao, S.; Sato, T.; Woodman, R. F.

1984-01-01

A quasi-periodic wind oscillation with an apparent 20-50 hour period was observed at between 16 and 20 km in every experiment conducted during three periods from 1979 to 1981 with the Arecibo UHF radar. The wave disappeared near 20 km, where the mean zonal flow had easterly shear with height. This phenomenon is discussed in terms of wave absorption at a critical level, and it is suggested that the wave had a westward horizontal phase speed of 10-20 m/sec. On the basis of a relationship from f-plane theory in which the Doppler-shifted wave frequency approaches the Coriolis frequency at the critical level, an intrinsic period and horizontal wavelength at the wave-generated height of 20-30 hours and about 2000 km, respectively, are inferred.

Waveform and polarization of compressional Pc 5 waves at geosynchronous orbit

NASA Astrophysics Data System (ADS)

Higuchi, Tomoyuki; Kokubun, Susumu

1988-12-01

The factors controlling the occurrence and the properties of compressional Pc 5 waves were examined by studying the statistical characteristics of compressional Pc 5 waves, using magnetic-field data obtained by GOES 2 and GOES 3 satellites during the August 1978 - August 1980 period. The compressional Pc 5 waves could be classified into the harmonic, transitional, and normal types, on the basis of the second-harmonic component in the compressional component of the magnetic field oscillation. It was found that the harmonic and the transitional waves have significant azimuthal perturbations and show right-handed polarization with respect to the local magnetic field, while most of the normal-type waves have small amplitude in the azimuthal component. The polarization properties of transverse perturbation, which may reflect the spatial inhomogeneity of the medium, are investigated.

Jupiter Data Analysis Program: Analysis of Voyager wideband plasma wave observations

NASA Technical Reports Server (NTRS)

Kurth, W. S.

1983-01-01

Voyager plasma wave wideband frames from the Jovian encounters are analyzed. The 511 frames which were analyzed were chosen on the basis of low-rate spectrum analyzer data from the plasma wave receiver. These frames were obtained in regions and during times of various types of plasma or radio wave activity as determined by the low-rate, low-resolution data and were processed in order to provide high resolution measurements of the plasma wave spectrum for use in the study of a number of outstanding problems. Chorus emissions at Jupiter were analyzed. The detailed temporal and spectral form of the very complex chorus emissions near L = 8 on the Voyager 1 inbound passage was compared to both terrestrial chorus emissions as well as to the theory which was developed to explain the terrestrial waves.

On the effects of basis set truncation and electron correlation in conformers of 2-hydroxy-acetamide

NASA Astrophysics Data System (ADS)

Szarecka, A.; Day, G.; Grout, P. J.; Wilson, S.

Ab initio quantum chemical calculations have been used to study the differences in energy between two gas phase conformers of the 2-hydroxy-acetamide molecule that possess intramolecular hydrogen bonding. In particular, rotation around the central C-C bond has been considered as a factor determining the structure of the hydrogen bond and stabilization of the conformer. Energy calculations include full geometiy optimization using both the restricted matrix Hartree-Fock model and second-order many-body perturbation theory with a number of commonly used basis sets. The basis sets employed ranged from the minimal STO-3G set to [`]split-valence' sets up to 6-31 G. The effects of polarization functions were also studied. The results display a strong basis set dependence.

Coastal setback line for the Kyparissiakos Gulf (Ionian Sea, Greece) according to the Mediterranean ICZM protocol

NASA Astrophysics Data System (ADS)

Poulos, Serafim; George, Ghionis; Karditsa, Aikaterini

2017-04-01

The present investigation concerns the application of the Article 8-2 of the Mediterranean ICZM protocol in the environmentally sensitive coastal dune field of the central part of the Kyparissiakos Gulf (Ionian Sea, Greece). The Kyparissiakos dune field, comprising a set of coastal ecosystems of exceptional value, needs effective ICZM and, amongst all, has to consider the issue of Sea-Level Rise (SLR). The dune field consists of "parabolic" type dunes that are stable and subjected locally to human interference. It consists of four shore-parallel dune lines: the outer (and most recently formed) 1st dune line has formed during the last 500 years, the 2nd during the last 1000 years, whilst the 3rd and 4th lines have formed not later than 1600 years BP (Poulos et al., 2012). Moreover, the four dune lines (from the youngest to the oldest) lie at distances of approximately 60 m, 100 m, 200 m and 600 m from the coastline, having maximum heights of 4 m, 6 m, 10 m, and 10-12 m, respectively. The dune field, in general, is in equilibrium with the current nearshore hydrodynamics as the width of the beach zone is greater than the maximum run-up length (not included storm surge). The maximum wave run-up height (R), relative to the mean sea level, has been calculated by applying Komar's (1998) equation: R = 0.36 ṡ g0.5 ṡ S ṡ Ho0.5 ṡ T (g: acceleration of gravity; Ho: maximum offshore wave height; T: corresponding maximum wave period; S: tangential beach slope). Thus, the wave run-up due to the highest incoming waves can reach elevations of the order of 1.6m in the case of the NW waves (Ho=6m, T=9 s) and 2m in the case of W and SW waves (Ho=6.4m, T=6.4s). These elevations correspond to 25m and 40 m of tangential distances on the beach surface, which are less than the current beach width (> 60 m). However, if the maximum wave heights coincide with the maximum storm surge (0.5 m) observed in the area, wave action can reach and erode the foot of the 1st dune line. Thus, for the current sea level, the maximum wave excursion would reach the line along the foot of the 1st dune line. The application of the Barcelona 2008 protocol requires a free zone of 100 m, landwards of the maximum wave elevation, in this case reaching the 2nd dune line. If the moderate scenario of sea level rise ca. 0.4 m (IPCC, 2013) is realised, extensive erosion is expected to take place, leading to the destruction of the 1st dune line and the formation of a new shoreline close to the foot of the 2nd dune line, which might be partially destroyed and reshaped by the transgressive landward transfer of dune material. On the basis of the above, for this particular sensitive coastal environment, even the 100 m set-back line might be inadequate, even for the moderate sea level rise scenario for the year 2100.

Seismo-Electromagnetic Emissions Related to Seismic Waves can Trigger TLEs

NASA Astrophysics Data System (ADS)

Sorokin, Leonid V.

2009-04-01

This paper deals with the rare high intensity electromagnetic pulses associated with earthquakes, whose spectrum signature differs from that of atmospherics produced by lightning discharges. On the basis of actual data records, cases of the generation of anomalous seismo-electromagnetic emissions are described. These natural sub-millisecond electromagnetic pulses were associated with the passage of seismic waves from earthquakes to Moscow, the place where the electromagnetic field observations were made. Space-time coupling has been revealed between exact seismic waves from the earthquakes, lightning triggering and Transient Luminous Events triggering.

Inhibition of quantum transport due to 'scars' of unstable periodic orbits

NASA Technical Reports Server (NTRS)

Jensen, R. V.; Sanders, M. M.; Saraceno, M.; Sundaram, B.

1989-01-01

A new quantum mechanism for the suppression of chaotic ionization of highly excited hydrogen atoms explains the appearance of anomalously stable states in the microwave ionization experiments of Koch et al. A novel phase-space representation of the perturbed wave functions reveals that the inhibition of quantum transport is due to the selective excitation of wave functions that are highly localized near unstable periodic orbits in the chaotic classical phase space. The 'scarred' wave functions provide a new basis for the quantum description of a variety of classically chaotic systems.

Fundamentals of microcrack nucleation mechanics

NASA Technical Reports Server (NTRS)

Fu, L. S.; Sheu, Y. C.; Co, C. M.; Zhong, W. F.; Shen, H. D.

1985-01-01

A foundation for ultrasonic evaluation of microcrack nucleation mechanics is identified in order to establish a basis for correlations between plane strain fracture toughness and ultrasonic factors through the interaction of elastic waves with material microstructures. Since microcracking is the origin of (brittle) fracture, it is appropriate to consider the role of stress waves in the dynamics of microcracking. Therefore, the following topics are discussed: (1) microstress distributions with typical microstructural defects located in the stress field; (2) elastic wave scattering from various idealized defects; and (3) dynamic effective-properties of media with randomly distributed inhomogeneities.

Nonlinear dynamics of 3D beams of fast magnetosonic waves propagating in the ionospheric and magnetospheric plasma

NASA Astrophysics Data System (ADS)

Belashov, V. Yu.; Belashova, E. S.

2016-11-01

On the basis of the model of the three-dimensional (3D) generalized Kadomtsev-Petviashvili equation for magnetic field h = B / B the formation, stability, and dynamics of 3D soliton-like structures, such as the beams of fast magnetosonic (FMS) waves generated in ionospheric and magnetospheric plasma at a low-frequency branch of oscillations when β = 4 πnT/ B 2 ≪ 1 and β > 1, are studied. The study takes into account the highest dispersion correction determined by values of the plasma parameters and the angle θ = ( B, k), which plays a key role in the FMS beam propagation at those angles to the magnetic field that are close to π/2. The stability of multidimensional solutions is studied by an investigation of the Hamiltonian boundness under its deformations on the basis of solving of the corresponding variational problem. The evolution and dynamics of the 3D FMS wave beam are studied by the numerical integration of equations with the use of specially developed methods. The results can be interpreted in terms of the self-focusing phenomenon, as the formation of a stationary beam and the scattering and self-focusing of the solitary beam of FMS waves. These cases were studied with a detailed investigation of all evolutionary stages of the 3D FMS wave beams in the ionospheric and magnetospheric plasma.

Recent advances in high-capacity free-space optical and radio-frequency communications using orbital angular momentum multiplexing.

PubMed

Willner, Alan E; Ren, Yongxiong; Xie, Guodong; Yan, Yan; Li, Long; Zhao, Zhe; Wang, Jian; Tur, Moshe; Molisch, Andreas F; Ashrafi, Solyman

2017-02-28

There is a continuing growth in the demand for data bandwidth, and the multiplexing of multiple independent data streams has the potential to provide the needed data capacity. One technique uses the spatial domain of an electromagnetic (EM) wave, and space division multiplexing (SDM) has become increasingly important for increased transmission capacity and spectral efficiency of a communication system. A subset of SDM is mode division multiplexing (MDM), in which multiple orthogonal beams each on a different mode can be multiplexed. A potential modal basis set to achieve MDM is to use orbital angular momentum (OAM) of EM waves. In such a system, multiple OAM beams each carrying an independent data stream are multiplexed at the transmitter, propagate through a common medium and are demultiplexed at the receiver. As a result, the total capacity and spectral efficiency of the communication system can be multiplied by a factor equal to the number of transmitted OAM modes. Over the past few years, progress has been made in understanding the advantages and limitations of using multiplexed OAM beams for communication systems. In this review paper, we highlight recent advances in the use of OAM multiplexing for high-capacity free-space optical and millimetre-wave communications. We discuss different technical challenges (e.g. atmospheric turbulence and crosstalk) as well as potential techniques to mitigate such degrading effects.This article is part of the themed issue 'Optical orbital angular momentum'. © 2017 The Author(s).

Recent advances in high-capacity free-space optical and radio-frequency communications using orbital angular momentum multiplexing

PubMed Central

Ren, Yongxiong; Xie, Guodong; Yan, Yan; Li, Long; Zhao, Zhe; Wang, Jian; Tur, Moshe; Molisch, Andreas F.; Ashrafi, Solyman

2017-01-01

There is a continuing growth in the demand for data bandwidth, and the multiplexing of multiple independent data streams has the potential to provide the needed data capacity. One technique uses the spatial domain of an electromagnetic (EM) wave, and space division multiplexing (SDM) has become increasingly important for increased transmission capacity and spectral efficiency of a communication system. A subset of SDM is mode division multiplexing (MDM), in which multiple orthogonal beams each on a different mode can be multiplexed. A potential modal basis set to achieve MDM is to use orbital angular momentum (OAM) of EM waves. In such a system, multiple OAM beams each carrying an independent data stream are multiplexed at the transmitter, propagate through a common medium and are demultiplexed at the receiver. As a result, the total capacity and spectral efficiency of the communication system can be multiplied by a factor equal to the number of transmitted OAM modes. Over the past few years, progress has been made in understanding the advantages and limitations of using multiplexed OAM beams for communication systems. In this review paper, we highlight recent advances in the use of OAM multiplexing for high-capacity free-space optical and millimetre-wave communications. We discuss different technical challenges (e.g. atmospheric turbulence and crosstalk) as well as potential techniques to mitigate such degrading effects. This article is part of the themed issue ‘Optical orbital angular momentum’. PMID:28069770

Wavefront shaping with an electrowetting liquid lens using surface harmonics (Conference Presentation)

NASA Astrophysics Data System (ADS)

Strauch, Matthias; Konijnenberg, Sander; Shao, Yifeng; Urbach, H. Paul

2017-02-01

Liquid lenses are used to correct for low order wavefront aberrations. Electrowetting liquid lenses can nowadays control defocus and astigmatism effectively, so they start being used for ophthalmology applications. To increase the performance and applicability, we introduce a new driving mechanism to create, detect and correct higher order aberrations using standing waves on the liquid interface. The speed of a liquid lens is in general limited, because the liquid surface cannot follow fast voltage changes, while providing a spherical surface. Surface waves are created instead and with them undesired aberrations. We try to control those surface waves to turn them into an effective wavefront shaping tool. We introduce a model, which treats the liquid lens as a circular vibrating membrane with adjusted boundary conditions. Similar to tunable acoustic gradient (TAG) lenses, the nature of the surface modes are predicted to be Bessel functions. Since Bessel functions are a full set of orthogonal basis functions any surface can be created as a linear combination of different Bessel functions. The model was investigated experimentally in two setups. First the point spread functions were studied and compared to a simulation of the intensity distribution created by Fresnel propagated Bessel surfaces. Second the wavefronts were measured directly using a spatial light modulator. The surface resonance frequencies confirm the predictions made by the model as well as the wavefront measurements. By superposition of known surface modes, it is possible to create new surface shapes, which can be used to simulate and measure the human eye.

On the optimization of Gaussian basis sets

NASA Astrophysics Data System (ADS)

Petersson, George A.; Zhong, Shijun; Montgomery, John A.; Frisch, Michael J.

2003-01-01

A new procedure for the optimization of the exponents, αj, of Gaussian basis functions, Ylm(ϑ,φ)rle-αjr2, is proposed and evaluated. The direct optimization of the exponents is hindered by the very strong coupling between these nonlinear variational parameters. However, expansion of the logarithms of the exponents in the orthonormal Legendre polynomials, Pk, of the index, j: ln αj=∑k=0kmaxAkPk((2j-2)/(Nprim-1)-1), yields a new set of well-conditioned parameters, Ak, and a complete sequence of well-conditioned exponent optimizations proceeding from the even-tempered basis set (kmax=1) to a fully optimized basis set (kmax=Nprim-1). The error relative to the exact numerical self-consistent field limit for a six-term expansion is consistently no more than 25% larger than the error for the completely optimized basis set. Thus, there is no need to optimize more than six well-conditioned variational parameters, even for the largest sets of Gaussian primitives.

Numerical modeling of surface wave development under the action of wind

NASA Astrophysics Data System (ADS)

Chalikov, Dmitry

2018-06-01

The numerical modeling of two-dimensional surface wave development under the action of wind is performed. The model is based on three-dimensional equations of potential motion with a free surface written in a surface-following nonorthogonal curvilinear coordinate system in which depth is counted from a moving surface. A three-dimensional Poisson equation for the velocity potential is solved iteratively. A Fourier transform method, a second-order accuracy approximation of vertical derivatives on a stretched vertical grid and fourth-order Runge-Kutta time stepping are used. Both the input energy to waves and dissipation of wave energy are calculated on the basis of earlier developed and validated algorithms. A one-processor version of the model for PC allows us to simulate an evolution of the wave field with thousands of degrees of freedom over thousands of wave periods. A long-time evolution of a two-dimensional wave structure is illustrated by the spectra of wave surface and the input and output of energy.

Spectroscopic (FT-IR, FT-Raman and UV) investigation, NLO, NBO, molecular orbital and MESP analysis of 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid

NASA Astrophysics Data System (ADS)

Govindasamy, P.; Gunasekaran, S.

2015-02-01

In this work, FT-IR and FT-Raman spectra of 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid (abbreviated as 2DCPAPAA) have been reported in the regions 4000-450 cm-1 and 4000-50 cm-1, respectively. The molecular structure, geometry optimization, intensities, vibrational frequencies were obtained by the ab initio and DFT levels of theory B3LYP with 6-311++G(d,p) standard basis set and a different scaling of the calculated wave numbers. The complete vibrational assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes calculated using vibrational energy distribution analysis (VEDA 4) program. The harmonic frequencies were calculated and the scaled values were compared with experimental FT-IR and FT-Raman data. The observed and the calculated frequencies are found to be in good agreement. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The thermodynamic properties of the title compound at different temperature reveal the correlations between standard heat capacities (C) standard entropies (S) standard enthalpy changes (ΔH). The important non-linear optical properties such as electric dipole momentum, polarizability and first hyperpolarizability of 2DCPAPAA have been computed using B3LYP/6-311++G(d,p) quantum chemical calculations. The Natural charges, HOMO, LUMO, chemical hardness (η), chemical potential (μ), Electro negativity (χ) and electrophilicity values (ω) are calculated and reported. The oscillator's strength, wave length, and energy calculated by TD-DFT and 2DCPAPAA is approach complement with the experimental findings. The molecular electrostatic potential (MESP) surfaces of the molecule were constructed.

Spectroscopic (FT-IR, FT-Raman and UV) investigation, NLO, NBO, molecular orbital and MESP analysis of 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid.

PubMed

Govindasamy, P; Gunasekaran, S

2015-02-05

In this work, FT-IR and FT-Raman spectra of 2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetic acid (abbreviated as 2DCPAPAA) have been reported in the regions 4000-450cm(-1) and 4000-50cm(-1), respectively. The molecular structure, geometry optimization, intensities, vibrational frequencies were obtained by the ab initio and DFT levels of theory B3LYP with 6-311++G(d,p) standard basis set and a different scaling of the calculated wave numbers. The complete vibrational assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes calculated using vibrational energy distribution analysis (VEDA 4) program. The harmonic frequencies were calculated and the scaled values were compared with experimental FT-IR and FT-Raman data. The observed and the calculated frequencies are found to be in good agreement. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The thermodynamic properties of the title compound at different temperature reveal the correlations between standard heat capacities (C) standard entropies (S) standard enthalpy changes (ΔH). The important non-linear optical properties such as electric dipole momentum, polarizability and first hyperpolarizability of 2DCPAPAA have been computed using B3LYP/6-311++G(d,p) quantum chemical calculations. The Natural charges, HOMO, LUMO, chemical hardness (η), chemical potential (μ), Electro negativity (χ) and electrophilicity values (ω) are calculated and reported. The oscillator's strength, wave length, and energy calculated by TD-DFT and 2DCPAPAA is approach complement with the experimental findings. The molecular electrostatic potential (MESP) surfaces of the molecule were constructed. Copyright © 2014 Elsevier B.V. All rights reserved.

Accurate and balanced anisotropic Gaussian type orbital basis sets for atoms in strong magnetic fields.

PubMed

Zhu, Wuming; Trickey, S B

2017-12-28

In high magnetic field calculations, anisotropic Gaussian type orbital (AGTO) basis functions are capable of reconciling the competing demands of the spherically symmetric Coulombic interaction and cylindrical magnetic (B field) confinement. However, the best available a priori procedure for composing highly accurate AGTO sets for atoms in a strong B field [W. Zhu et al., Phys. Rev. A 90, 022504 (2014)] yields very large basis sets. Their size is problematical for use in any calculation with unfavorable computational cost scaling. Here we provide an alternative constructive procedure. It is based upon analysis of the underlying physics of atoms in B fields that allow identification of several principles for the construction of AGTO basis sets. Aided by numerical optimization and parameter fitting, followed by fine tuning of fitting parameters, we devise formulae for generating accurate AGTO basis sets in an arbitrary B field. For the hydrogen iso-electronic sequence, a set depends on B field strength, nuclear charge, and orbital quantum numbers. For multi-electron systems, the basis set formulae also include adjustment to account for orbital occupations. Tests of the new basis sets for atoms H through C (1 ≤ Z ≤ 6) and ions Li + , Be + , and B + , in a wide B field range (0 ≤ B ≤ 2000 a.u.), show an accuracy better than a few μhartree for single-electron systems and a few hundredths to a few mHs for multi-electron atoms. The relative errors are similar for different atoms and ions in a large B field range, from a few to a couple of tens of millionths, thereby confirming rather uniform accuracy across the nuclear charge Z and B field strength values. Residual basis set errors are two to three orders of magnitude smaller than the electronic correlation energies in multi-electron atoms, a signal of the usefulness of the new AGTO basis sets in correlated wavefunction or density functional calculations for atomic and molecular systems in an external strong B field.

Accurate and balanced anisotropic Gaussian type orbital basis sets for atoms in strong magnetic fields

NASA Astrophysics Data System (ADS)

Zhu, Wuming; Trickey, S. B.

2017-12-01

In high magnetic field calculations, anisotropic Gaussian type orbital (AGTO) basis functions are capable of reconciling the competing demands of the spherically symmetric Coulombic interaction and cylindrical magnetic (B field) confinement. However, the best available a priori procedure for composing highly accurate AGTO sets for atoms in a strong B field [W. Zhu et al., Phys. Rev. A 90, 022504 (2014)] yields very large basis sets. Their size is problematical for use in any calculation with unfavorable computational cost scaling. Here we provide an alternative constructive procedure. It is based upon analysis of the underlying physics of atoms in B fields that allow identification of several principles for the construction of AGTO basis sets. Aided by numerical optimization and parameter fitting, followed by fine tuning of fitting parameters, we devise formulae for generating accurate AGTO basis sets in an arbitrary B field. For the hydrogen iso-electronic sequence, a set depends on B field strength, nuclear charge, and orbital quantum numbers. For multi-electron systems, the basis set formulae also include adjustment to account for orbital occupations. Tests of the new basis sets for atoms H through C (1 ≤ Z ≤ 6) and ions Li+, Be+, and B+, in a wide B field range (0 ≤ B ≤ 2000 a.u.), show an accuracy better than a few μhartree for single-electron systems and a few hundredths to a few mHs for multi-electron atoms. The relative errors are similar for different atoms and ions in a large B field range, from a few to a couple of tens of millionths, thereby confirming rather uniform accuracy across the nuclear charge Z and B field strength values. Residual basis set errors are two to three orders of magnitude smaller than the electronic correlation energies in multi-electron atoms, a signal of the usefulness of the new AGTO basis sets in correlated wavefunction or density functional calculations for atomic and molecular systems in an external strong B field.

The application of midbond basis sets in efficient and accurate ab initio calculations on electron-deficient systems

NASA Astrophysics Data System (ADS)

Choi, Chu Hwan

2002-09-01

Ab initio chemistry has shown great promise in reproducing experimental results and in its predictive power. The many complicated computational models and methods seem impenetrable to an inexperienced scientist, and the reliability of the results is not easily interpreted. The application of midbond orbitals is used to determine a general method for use in calculating weak intermolecular interactions, especially those involving electron-deficient systems. Using the criteria of consistency, flexibility, accuracy and efficiency we propose a supermolecular method of calculation using the full counterpoise (CP) method of Boys and Bernardi, coupled with Moller-Plesset (MP) perturbation theory as an efficient electron-correlative method. We also advocate the use of the highly efficient and reliable correlation-consistent polarized valence basis sets of Dunning. To these basis sets, we add a general set of midbond orbitals and demonstrate greatly enhanced efficiency in the calculation. The H2-H2 dimer is taken as a benchmark test case for our method, and details of the computation are elaborated. Our method reproduces with great accuracy the dissociation energies of other previous theoretical studies. The added efficiency of extending the basis sets with conventional means is compared with the performance of our midbond-extended basis sets. The improvement found with midbond functions is notably superior in every case tested. Finally, a novel application of midbond functions to the BH5 complex is presented. The system is an unusual van der Waals complex. The interaction potential curves are presented for several standard basis sets and midbond-enhanced basis sets, as well as for two popular, alternative correlation methods. We report that MP theory appears to be superior to coupled-cluster (CC) in speed, while it is more stable than B3LYP, a widely-used density functional theory (DFT). Application of our general method yields excellent results for the midbond basis sets. Again they prove superior to conventional extended basis sets. Based on these results, we recommend our general approach as a highly efficient, accurate method for calculating weakly interacting systems.

Scaling depth-induced wave-breaking in two-dimensional spectral wave models

NASA Astrophysics Data System (ADS)

Salmon, J. E.; Holthuijsen, L. H.; Zijlema, M.; van Vledder, G. Ph.; Pietrzak, J. D.

2015-03-01

Wave breaking in shallow water is still poorly understood and needs to be better parameterized in 2D spectral wave models. Significant wave heights over horizontal bathymetries are typically under-predicted in locally generated wave conditions and over-predicted in non-locally generated conditions. A joint scaling dependent on both local bottom slope and normalized wave number is presented and is shown to resolve these issues. Compared to the 12 wave breaking parameterizations considered in this study, this joint scaling demonstrates significant improvements, up to ∼50% error reduction, over 1D horizontal bathymetries for both locally and non-locally generated waves. In order to account for the inherent differences between uni-directional (1D) and directionally spread (2D) wave conditions, an extension of the wave breaking dissipation models is presented. By including the effects of wave directionality, rms-errors for the significant wave height are reduced for the best performing parameterizations in conditions with strong directional spreading. With this extension, our joint scaling improves modeling skill for significant wave heights over a verification data set of 11 different 1D laboratory bathymetries, 3 shallow lakes and 4 coastal sites. The corresponding averaged normalized rms-error for significant wave height in the 2D cases varied between 8% and 27%. In comparison, using the default setting with a constant scaling, as used in most presently operating 2D spectral wave models, gave equivalent errors between 15% and 38%.

Basis set construction for molecular electronic structure theory: natural orbital and Gauss-Slater basis for smooth pseudopotentials.

PubMed

Petruzielo, F R; Toulouse, Julien; Umrigar, C J

2011-02-14

A simple yet general method for constructing basis sets for molecular electronic structure calculations is presented. These basis sets consist of atomic natural orbitals from a multiconfigurational self-consistent field calculation supplemented with primitive functions, chosen such that the asymptotics are appropriate for the potential of the system. Primitives are optimized for the homonuclear diatomic molecule to produce a balanced basis set. Two general features that facilitate this basis construction are demonstrated. First, weak coupling exists between the optimal exponents of primitives with different angular momenta. Second, the optimal primitive exponents for a chosen system depend weakly on the particular level of theory employed for optimization. The explicit case considered here is a basis set appropriate for the Burkatzki-Filippi-Dolg pseudopotentials. Since these pseudopotentials are finite at nuclei and have a Coulomb tail, the recently proposed Gauss-Slater functions are the appropriate primitives. Double- and triple-zeta bases are developed for elements hydrogen through argon. These new bases offer significant gains over the corresponding Burkatzki-Filippi-Dolg bases at various levels of theory. Using a Gaussian expansion of the basis functions, these bases can be employed in any electronic structure method. Quantum Monte Carlo provides an added benefit: expansions are unnecessary since the integrals are evaluated numerically.

Auxiliary basis sets for density-fitting second-order Møller-Plesset perturbation theory: weighted core-valence correlation consistent basis sets for the 4d elements Y-Pd.

PubMed

Hill, J Grant

2013-09-30

Auxiliary basis sets (ABS) specifically matched to the cc-pwCVnZ-PP and aug-cc-pwCVnZ-PP orbital basis sets (OBS) have been developed and optimized for the 4d elements Y-Pd at the second-order Møller-Plesset perturbation theory level. Calculation of the core-valence electron correlation energies for small to medium sized transition metal complexes demonstrates that the error due to the use of these new sets in density fitting is three to four orders of magnitude smaller than that due to the OBS incompleteness, and hence is considered negligible. Utilizing the ABSs in the resolution-of-the-identity component of explicitly correlated calculations is also investigated, where it is shown that i-type functions are important to produce well-controlled errors in both integrals and correlation energy. Benchmarking at the explicitly correlated coupled cluster with single, double, and perturbative triple excitations level indicates impressive convergence with respect to basis set size for the spectroscopic constants of 4d monofluorides; explicitly correlated double-ζ calculations produce results close to conventional quadruple-ζ, and triple-ζ is within chemical accuracy of the complete basis set limit. Copyright © 2013 Wiley Periodicals, Inc.

Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

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

Zhang, Gaigong; Lin, Lin, E-mail: linlin@math.berkeley.edu; Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720

Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn–Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann–Feynmanmore » forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracies required in practice. Since the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann–Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H{sub 2} and liquid Al–Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.« less

Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

DOE PAGES

Zhang, Gaigong; Lin, Lin; Hu, Wei; ...

2017-01-27

Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn–Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann–Feynmanmore » forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracies required in practice. Sin ce the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann–Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H 2 and liquid Al–Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.« less

Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

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

Zhang, Gaigong; Lin, Lin; Hu, Wei

Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn–Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann–Feynmanmore » forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracies required in practice. Sin ce the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann–Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H 2 and liquid Al–Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.« less

Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

NASA Astrophysics Data System (ADS)

Zhang, Gaigong; Lin, Lin; Hu, Wei; Yang, Chao; Pask, John E.

2017-04-01

Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn-Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically improvable for total energy calculations. In this paper, we present the calculation of atomic forces, which can be used for a range of applications such as geometry optimization and molecular dynamics simulation. We demonstrate that, under mild assumptions, the computation of atomic forces can scale nearly linearly with the number of atoms in the system using the adaptive local basis set. We quantify the accuracy of the Hellmann-Feynman forces for a range of physical systems, benchmarked against converged planewave calculations, and find that the adaptive local basis set is efficient for both force and energy calculations, requiring at most a few tens of basis functions per atom to attain accuracies required in practice. Since the adaptive local basis set has implicit dependence on atomic positions, Pulay forces are in general nonzero. However, we find that the Pulay force is numerically small and systematically decreasing with increasing basis completeness, so that the Hellmann-Feynman force is sufficient for basis sizes of a few tens of basis functions per atom. We verify the accuracy of the computed forces in static calculations of quasi-1D and 3D disordered Si systems, vibration calculation of a quasi-1D Si system, and molecular dynamics calculations of H2 and liquid Al-Si alloy systems, where we show systematic convergence to benchmark planewave results and results from the literature.

Pacific Marine Energy Center - South Energy Test Site, Wave Measurements

DOE Data Explorer

Annette von Jouanne

2016-06-06

TRIAXYS data from the NNMREC-SETS, for Nov. 2014 - Jan. 2015, and May 2015 - Dec. 2015. The data consists of: Date, Time, significant wave height (1 hour average), significant wave period (1 hour average).

Analyzing Tropical Waves Using the Parallel Ensemble Empirical Model Decomposition Method: Preliminary Results from Hurricane Sandy

NASA Technical Reports Server (NTRS)

Shen, Bo-Wen; Cheung, Samson; Li, Jui-Lin F.; Wu, Yu-ling

2013-01-01

In this study, we discuss the performance of the parallel ensemble empirical mode decomposition (EMD) in the analysis of tropical waves that are associated with tropical cyclone (TC) formation. To efficiently analyze high-resolution, global, multiple-dimensional data sets, we first implement multilevel parallelism into the ensemble EMD (EEMD) and obtain a parallel speedup of 720 using 200 eight-core processors. We then apply the parallel EEMD (PEEMD) to extract the intrinsic mode functions (IMFs) from preselected data sets that represent (1) idealized tropical waves and (2) large-scale environmental flows associated with Hurricane Sandy (2012). Results indicate that the PEEMD is efficient and effective in revealing the major wave characteristics of the data, such as wavelengths and periods, by sifting out the dominant (wave) components. This approach has a potential for hurricane climate study by examining the statistical relationship between tropical waves and TC formation.

Method and apparatus for generating motor current spectra to enhance motor system fault detection

DOEpatents

Linehan, Daniel J.; Bunch, Stanley L.; Lyster, Carl T.

1995-01-01

A method and circuitry for sampling periodic amplitude modulations in a nonstationary periodic carrier wave to determine frequencies in the amplitude modulations. The method and circuit are described in terms of an improved motor current signature analysis. The method insures that the sampled data set contains an exact whole number of carrier wave cycles by defining the rate at which samples of motor current data are collected. The circuitry insures that a sampled data set containing stationary carrier waves is recreated from the analog motor current signal containing nonstationary carrier waves by conditioning the actual sampling rate to adjust with the frequency variations in the carrier wave. After the sampled data is transformed to the frequency domain via the Discrete Fourier Transform, the frequency distribution in the discrete spectra of those components due to the carrier wave and its harmonics will be minimized so that signals of interest are more easily analyzed.

Benchmark of Ab Initio Bethe-Salpeter Equation Approach with Numeric Atom-Centered Orbitals

NASA Astrophysics Data System (ADS)

Liu, Chi; Kloppenburg, Jan; Kanai, Yosuke; Blum, Volker

The Bethe-Salpeter equation (BSE) approach based on the GW approximation has been shown to be successful for optical spectra prediction of solids and recently also for small molecules. We here present an all-electron implementation of the BSE using numeric atom-centered orbital (NAO) basis sets. In this work, we present benchmark of BSE implemented in FHI-aims for low-lying excitation energies for a set of small organic molecules, the well-known Thiel's set. The difference between our implementation (using an analytic continuation of the GW self-energy on the real axis) and the results generated by a fully frequency dependent GW treatment on the real axis is on the order of 0.07 eV for the benchmark molecular set. We study the convergence behavior to the complete basis set limit for excitation spectra, using a group of valence correlation consistent NAO basis sets (NAO-VCC-nZ), as well as for standard NAO basis sets for ground state DFT with extended augmentation functions (NAO+aug). The BSE results and convergence behavior are compared to linear-response time-dependent DFT, where excellent numerical convergence is shown for NAO+aug basis sets.

Dispersion relations with crossing symmetry for {pi}{pi} D- and F-wave amplitudes

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

Kaminski, R.

A set of once subtracted dispersion relations with imposed crossing symmetry condition for the {pi}{pi} D- and F-wave amplitudes is derived and analyzed. An example of numerical calculations in the effective two-pion mass range from the threshold to 1.1 GeV is presented. It is shown that these new dispersion relations impose quite strong constraints on the analyzed {pi}{pi} interactions and are very useful tools to test the {pi}{pi} amplitudes. One of the goals of this work is to provide a complete set of equations required for easy use. Full analytical expressions are presented. Along with the well-known dispersion relations successfulmore » in testing the {pi}{pi} S- and P-wave amplitudes, those presented here for the D and F waves give a complete set of tools for analyses of the {pi}{pi} interactions.« less

Kinetic balance and variational bounds failure in the solution of the Dirac equation in a finite Gaussian basis set

NASA Technical Reports Server (NTRS)

Dyall, Kenneth G.; Faegri, Knut, Jr.

1990-01-01

The paper investigates bounds failure in calculations using Gaussian basis sets for the solution of the one-electron Dirac equation for the 2p1/2 state of Hg(79+). It is shown that bounds failure indicates inadequacies in the basis set, both in terms of the exponent range and the number of functions. It is also shown that overrepresentation of the small component space may lead to unphysical results. It is concluded that it is important to use matched large and small component basis sets with an adequate size and exponent range.

Ab Initio and Analytic Intermolecular Potentials for Ar-CF₄

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

Vayner, Grigoriy; Alexeev, Yuri; Wang, Jiangping

2006-03-09

Ab initio calculations at the CCSD(T) level of theory are performed to characterize the Ar + CF ₄ intermolecular potential. Extensive calculations, with and without a correction for basis set superposition error (BSSE), are performed with the cc-pVTZ basis set. Additional calculations are performed with other correlation consistent (cc) basis sets to extrapolate the Ar---CF₄potential energy minimum to the complete basis set (CBS) limit. Both the size of the basis set and BSSE have substantial effects on the Ar + CF₄ potential. Calculations with the cc-pVTZ basis set and without a BSSE correction, appear to give a good representation ofmore » the potential at the CBS limit and with a BSSE correction. In addition, MP2 theory is found to give potential energies in very good agreement with those determined by the much higher level CCSD(T) theory. Two analytic potential energy functions were determined for Ar + CF₄by fitting the cc-pVTZ calculations both with and without a BSSE correction. These analytic functions were written as a sum of two body potentials and excellent fits to the ab initio potentials were obtained by representing each two body interaction as a Buckingham potential.« less

On the performance of large Gaussian basis sets for the computation of total atomization energies

NASA Technical Reports Server (NTRS)

Martin, J. M. L.

1992-01-01

The total atomization energies of a number of molecules have been computed using an augmented coupled-cluster method and (5s4p3d2f1g) and 4s3p2d1f) atomic natural orbital (ANO) basis sets, as well as the correlation consistent valence triple zeta plus polarization (cc-pVTZ) correlation consistent valence quadrupole zeta plus polarization (cc-pVQZ) basis sets. The performance of ANO and correlation consistent basis sets is comparable throughout, although the latter can result in significant CPU time savings. Whereas the inclusion of g functions has significant effects on the computed Sigma D(e) values, chemical accuracy is still not reached for molecules involving multiple bonds. A Gaussian-1 (G) type correction lowers the error, but not much beyond the accuracy of the G1 model itself. Using separate corrections for sigma bonds, pi bonds, and valence pairs brings down the mean absolute error to less than 1 kcal/mol for the spdf basis sets, and about 0.5 kcal/mol for the spdfg basis sets. Some conclusions on the success of the Gaussian-1 and Gaussian-2 models are drawn.

A microwave piezoelectric transducer with a microstrip exciter system

NASA Astrophysics Data System (ADS)

Grigor'ev, M. A.; Petrov, V. V.; Tolstikov, A. V.

1990-12-01

The paper considers a microwave electroacoustic bulk-wave transducer with a microstrip exciter system. The operation of the device is analyzed on the basis of the dependence of the dimensionless radiation resistance on the phase advance in the piezoelectric. The optimal wave resistance, the area of the piezoelectric element, the length of the short-circuited section, the SWR, and the conversion factor are determined.

Wavelets

NASA Astrophysics Data System (ADS)

Strang, Gilbert

1994-06-01

Several methods are compared that are used to analyze and synthesize a signal. Three ways are mentioned to transform a symphony: into cosine waves (Fourier transform), into pieces of cosines (short-time Fourier transform), and into wavelets (little waves that start and stop). Choosing the best basis, higher dimensions, fast wavelet transform, and Daubechies wavelets are discussed. High-definition television is described. The use of wavelets in identifying fingerprints in the future is related.

Youth Attitude Tracking Study. Volume 1. Spring 1978.

DTIC Science & Technology

1978-08-01

promotional materials, recruiting practices, and advertising strategy . Study Design In the present wave, interviewing was conducted on a monthly basis, with...Habits Since the first wave, this study has attempted to provide guidance in the development of advertising strategies . In an attempt to provide further...input to the creation of advertising strategies , respondents were * " . asked a series of questions dealing with magazine readership and television

Analysis of the Explosive Internal Impact on the Barriers of Building Structures

NASA Astrophysics Data System (ADS)

Siwiński, Jarosław; Stolarski, Adam

2017-10-01

Work issues concern the safety of construction in relation to the hazards arising from explosion of the explosive charge located inside the building. The algorithms proposed in the paper for determining the parameters of the overpressure wave resulting from the detonation of clustered explosive charges, determine the basis for numerical simulation analyzes. Determination of the maximum value of peak pressure on the wave forehead of an internal explosion is presented on the basis of reflected wave analysis. Changeability in time of the internal explosion action describes the overpressure phase only. The analysis of the load caused by the internal explosive charge detonation was carried out under conditions of the undisturbed standard atmosphere. A load determination algorithm has been developed, taking into account the geometrical characteristics of the building barriers and the rooms as well as the parameters of environment in which the detonation occurs. The way of taking into account the influence of venting surfaces, i.e. windows, doors, ventilation ducts, on the overpressure wave parameters, was presented. Discloses a method to take into account the effect of the surface relief, i.e. windows, doors, air ducts, pressure wave parameters. Modification of the method for explosive overpressure determination presented by Cormie, Smith, Mays (2009), was proposed in the paper. This modification was developed on the basis of substitute impulse analysis for multiple overpressure pulses. In order to take into account the pressure distribution of explosive gases on the barrier surface, the method of modification the relationship for determination the changeability over time and space of the pressure of explosive gases, was presented. For this purpose, the changeability of the pressure wave angles of incidence to the barrier and the distance of the explosive charge to any point on the surface of the barrier, was taken into account. Based on the developed procedure, the overpressure changeability over time was determined for selected measurement points of the reference room. A comparative analysis of the determined loadings with experimental results and theoretical results of other authors, taken from the original work of Weerhiejm et al. (2012), was carried out.

A probabilistic method for constructing wave time-series at inshore locations using model scenarios

USGS Publications Warehouse

Long, Joseph W.; Plant, Nathaniel G.; Dalyander, P. Soupy; Thompson, David M.

2014-01-01

Continuous time-series of wave characteristics (height, period, and direction) are constructed using a base set of model scenarios and simple probabilistic methods. This approach utilizes an archive of computationally intensive, highly spatially resolved numerical wave model output to develop time-series of historical or future wave conditions without performing additional, continuous numerical simulations. The archive of model output contains wave simulations from a set of model scenarios derived from an offshore wave climatology. Time-series of wave height, period, direction, and associated uncertainties are constructed at locations included in the numerical model domain. The confidence limits are derived using statistical variability of oceanographic parameters contained in the wave model scenarios. The method was applied to a region in the northern Gulf of Mexico and assessed using wave observations at 12 m and 30 m water depths. Prediction skill for significant wave height is 0.58 and 0.67 at the 12 m and 30 m locations, respectively, with similar performance for wave period and direction. The skill of this simplified, probabilistic time-series construction method is comparable to existing large-scale, high-fidelity operational wave models but provides higher spatial resolution output at low computational expense. The constructed time-series can be developed to support a variety of applications including climate studies and other situations where a comprehensive survey of wave impacts on the coastal area is of interest.

Nanopteron solutions of diatomic Fermi-Pasta-Ulam-Tsingou lattices with small mass-ratio

NASA Astrophysics Data System (ADS)

Hoffman, Aaron; Wright, J. Douglas

2017-11-01

Consider an infinite chain of masses, each connected to its nearest neighbors by a (nonlinear) spring. This is a Fermi-Pasta-Ulam-Tsingou lattice. We prove the existence of traveling waves in the setting where the masses alternate in size. In particular we address the limit where the mass ratio tends to zero. The problem is inherently singular and we find that the traveling waves are not true solitary waves but rather ;nanopterons;, which is to say, waves which are asymptotic at spatial infinity to very small amplitude periodic waves. Moreover, we can only find solutions when the mass ratio lies in a certain open set. The difficulties in the problem all revolve around understanding Jost solutions of a nonlocal Schrödinger operator in its semi-classical limit.

Analytic energy derivatives for the calculation of the first-order molecular properties using the domain-based local pair-natural orbital coupled-cluster theory

NASA Astrophysics Data System (ADS)

Datta, Dipayan; Kossmann, Simone; Neese, Frank

2016-09-01

The domain-based local pair-natural orbital coupled-cluster (DLPNO-CC) theory has recently emerged as an efficient and powerful quantum-chemical method for the calculation of energies of molecules comprised of several hundred atoms. It has been demonstrated that the DLPNO-CC approach attains the accuracy of a standard canonical coupled-cluster calculation to about 99.9% of the basis set correlation energy while realizing linear scaling of the computational cost with respect to system size. This is achieved by combining (a) localized occupied orbitals, (b) large virtual orbital correlation domains spanned by the projected atomic orbitals (PAOs), and (c) compaction of the virtual space through a truncated pair natural orbital (PNO) basis. In this paper, we report on the implementation of an analytic scheme for the calculation of the first derivatives of the DLPNO-CC energy for basis set independent perturbations within the singles and doubles approximation (DLPNO-CCSD) for closed-shell molecules. Perturbation-independent one-particle density matrices have been implemented in order to account for the response of the CC wave function to the external perturbation. Orbital-relaxation effects due to external perturbation are not taken into account in the current implementation. We investigate in detail the dependence of the computed first-order electrical properties (e.g., dipole moment) on the three major truncation parameters used in a DLPNO-CC calculation, namely, the natural orbital occupation number cutoff used for the construction of the PNOs, the weak electron-pair cutoff, and the domain size cutoff. No additional truncation parameter has been introduced for property calculation. We present benchmark calculations on dipole moments for a set of 10 molecules consisting of 20-40 atoms. We demonstrate that 98%-99% accuracy relative to the canonical CCSD results can be consistently achieved in these calculations. However, this comes with the price of tightening the threshold for the natural orbital occupation number cutoff by an order of magnitude compared to the DLPNO-CCSD energy calculations.

Multidimensional nonlinear ion-acoustic waves in a plasma in view of relativistic effects

NASA Astrophysics Data System (ADS)

Belashov, V. Yu.

2017-05-01

The structure and dynamics of ion-acoustic waves in an unmagnetized plasma, including the case of weakly relativistic collisional plasma (when it is necessary to take into account the high energy particle flows which are observed in the magnetospheric plasma), are studied analytically and numerically on the basis of a model of the Kadomtsev-Petviashvili (KP) equation. It is shown that, if the velocity of plasma particles approaches the speed of light, the relativistic effects start to strongly influence on the wave characteristics, such as its phase velocity, amplitude, and characteristic wavelength, with the propagation of the twodimensional solitary ion-acoustic wave. The results can be used in the study of nonlinear wave processes in the magnetosphere and in laser and astrophysical plasma.

Transfer of a wave packet in double-well potential

NASA Astrophysics Data System (ADS)

Yang, Hai-Feng; Hu, Yao-Hua; Tan, Yong-Gang

2018-04-01

Energy potentials with double-well structures are typical in atoms and molecules systems. A manipulation scheme using Half Cycles Pulses (HCPs) is proposed to transfer a Gaussian wave packet between the two wells. On the basis of quantum mechanical simulations, the time evolution and the energy distribution of the wave packet are evaluated. The effect of time parameters, amplitude, and number of HCPs on spatial and energy distribution of the final state and transfer efficiency are investigated. After a carefully tailored HCPs sequence is applied to the initial wave packet localized in one well, the final state is a wave packet localized in the other well and populated at the lower energy levels with narrower distribution. The present scheme could be used to control molecular reactions and to prepare atoms with large dipole moments.

The Strange (Hi)story of Particles and Waves

NASA Astrophysics Data System (ADS)

Zeh, H. Dieter

2016-03-01

This is an attempt of a non-technical but conceptually consistent presentation of quantum theory in a historical context. While the first part is written for a general readership, Section 5 may appear a bit provocative to some quantum physicists. I argue that the single-particle wave functions of quantum mechanics have to be correctly interpreted as field modes that are "occupied once" (i.e. first excited states of the corresponding quantum oscillators in the case of boson fields). Multiple excitations lead to apparent many-particle wave functions, while the quantum states proper are defined by wave function(al)s on the "configuration" space of fundamental fields, or on another, as yet elusive, fundamental local basis.

Identification and classification of very low frequency waves on a coral reef flat

USGS Publications Warehouse

Gawehn, Matthijs; van Dongeran, Ap; van Rooijen, Arnold; Storlazzi, Curt; Cheriton, Olivia; Reniers, Ad

2016-01-01

Very low frequency (VLF, 0.001–0.005 Hz) waves are important drivers of flooding of low-lying coral reef-islands. In particular, VLF wave resonance is known to drive large wave runup and subsequent overwash. Using a 5 month data set of water levels and waves collected along a cross-reef transect on Roi-Namur Island in the Republic of the Marshall Islands, the observed VLF motions were categorized into four different classes: (1) resonant, (2) (nonresonant) standing, (3) progressive-growing, and (4) progressive-dissipative waves. Each VLF class is set by the reef flat water depth and, in the case of resonance, the incident-band offshore wave period. Using an improved method to identify VLF wave resonance, we find that VLF wave resonance caused prolonged (∼0.5–6.0 h), large-amplitude water surface oscillations at the inner reef flat ranging in wave height from 0.14 to 0.83 m. It was induced by relatively long-period, grouped, incident-band waves, and occurred under both storm and nonstorm conditions. Moreover, observed resonant VLF waves had nonlinear, bore-like wave shapes, which likely have a larger impact on the shoreline than regular, sinusoidal waveforms. As an alternative technique to the commonly used Fast Fourier Transformation, we propose the Hilbert-Huang Transformation that is more computationally expensive but can capture the wave shape more accurately. This research demonstrates that understanding VLF waves on reef flats is important for evaluating coastal flooding hazards.

Identification and classification of very low frequency waves on a coral reef flat

NASA Astrophysics Data System (ADS)

Gawehn, Matthijs; van Dongeren, Ap; van Rooijen, Arnold; Storlazzi, Curt D.; Cheriton, Olivia M.; Reniers, Ad

2016-10-01

Very low frequency (VLF, 0.001-0.005 Hz) waves are important drivers of flooding of low-lying coral reef-islands. In particular, VLF wave resonance is known to drive large wave runup and subsequent overwash. Using a 5 month data set of water levels and waves collected along a cross-reef transect on Roi-Namur Island in the Republic of the Marshall Islands, the observed VLF motions were categorized into four different classes: (1) resonant, (2) (nonresonant) standing, (3) progressive-growing, and (4) progressive-dissipative waves. Each VLF class is set by the reef flat water depth and, in the case of resonance, the incident-band offshore wave period. Using an improved method to identify VLF wave resonance, we find that VLF wave resonance caused prolonged (˜0.5-6.0 h), large-amplitude water surface oscillations at the inner reef flat ranging in wave height from 0.14 to 0.83 m. It was induced by relatively long-period, grouped, incident-band waves, and occurred under both storm and nonstorm conditions. Moreover, observed resonant VLF waves had nonlinear, bore-like wave shapes, which likely have a larger impact on the shoreline than regular, sinusoidal waveforms. As an alternative technique to the commonly used Fast Fourier Transformation, we propose the Hilbert-Huang Transformation that is more computationally expensive but can capture the wave shape more accurately. This research demonstrates that understanding VLF waves on reef flats is important for evaluating coastal flooding hazards.

On the Piezoelectric Detection of Guided Ultrasonic Waves

PubMed Central

2017-01-01

In order to quantify the wave motion of guided ultrasonic waves, the characteristics of piezoelectric detectors, or ultrasonic transducers and acoustic emission sensors, have been evaluated systematically. Such guided waves are widely used in structural health monitoring and nondestructive evaluation, but methods of calibrating piezoelectric detectors have been inadequate. This study relied on laser interferometry for the base displacement measurement of bar waves, from which eight different guided wave test set-ups are developed with known wave motion using piezoelectric transmitters. Both plates and bars of 12.7 and 6.4 mm thickness were used as wave propagation media. The upper frequency limit was 2 MHz. Output of guided wave detectors were obtained on the test set-ups and their receiving sensitivities were characterized and averaged. While each sensitivity spectrum was noisy for a detector, the averaged spectrum showed a good convergence to a unique receiving sensitivity. Twelve detectors were evaluated and their sensitivity spectra determined in absolute units. Generally, these showed rapidly dropping sensitivity with increasing frequency due to waveform cancellation on their sensing areas. This effect contributed to vastly different sensitivities to guided wave and to normally incident wave for each one of the 12 detectors tested. Various other effects are discussed and recommendations on methods of implementing the approach developed are provided. PMID:29156579

Costs of storing colour and complex shape in visual working memory: Insights from pupil size and slow waves.

PubMed

Kursawe, Michael A; Zimmer, Hubert D

2015-06-01

We investigated the impact of perceptual processing demands on visual working memory of coloured complex random polygons during change detection. Processing load was assessed by pupil size (Exp. 1) and additionally slow wave potentials (Exp. 2). Task difficulty was manipulated by presenting different set sizes (1, 2, 4 items) and by making different features (colour, shape, or both) task-relevant. Memory performance in the colour condition was better than in the shape and both condition which did not differ. Pupil dilation and the posterior N1 increased with set size independent of type of feature. In contrast, slow waves and a posterior P2 component showed set size effects but only if shape was task-relevant. In the colour condition slow waves did not vary with set size. We suggest that pupil size and N1 indicates different states of attentional effort corresponding to the number of presented items. In contrast, slow waves reflect processes related to encoding and maintenance strategies. The observation that their potentials vary with the type of feature (simple colour versus complex shape) indicates that perceptual complexity already influences encoding and storage and not only comparison of targets with memory entries at the moment of testing. Copyright © 2015 Elsevier B.V. All rights reserved.

Recurrence formulas for fully exponentially correlated four-body wave functions

NASA Astrophysics Data System (ADS)

Harris, Frank E.

2009-03-01

Formulas are presented for the recursive generation of four-body integrals in which the integrand consists of arbitrary integer powers (≥-1) of all the interparticle distances rij , multiplied by an exponential containing an arbitrary linear combination of all the rij . These integrals are generalizations of those encountered using Hylleraas basis functions and include all that are needed to make energy computations on the Li atom and other four-body systems with a fully exponentially correlated Slater-type basis of arbitrary quantum numbers. The only quantities needed to start the recursion are the basic four-body integral first evaluated by Fromm and Hill plus some easily evaluated three-body “boundary” integrals. The computational labor in constructing integral sets for practical computations is less than when the integrals are generated using explicit formulas obtained by differentiating the basic integral with respect to its parameters. Computations are facilitated by using a symbolic algebra program (MAPLE) to compute array index pointers and present syntactically correct FORTRAN source code as output; in this way it is possible to obtain error-free high-speed evaluations with minimal effort. The work can be checked by verifying sum rules the integrals must satisfy.

Calculations of the excitation energies of all-trans and 11,12s-dicis retinals using localized molecular orbitals obtained by the elongation method

NASA Astrophysics Data System (ADS)

Kurihara, Youji; Aoki, Yuriko; Imamura, Akira

1997-09-01

In the present article, the excitation energies of the all-trans and the 11,12s-dicis retinals were calculated by using the elongation method. The geometries of these molecules were optimized with the 4-31G basis set by using the GAUSSIAN 92 program. The wave functions for the calculation of the excitation energies were obtained with CNDO/S approximation by the elongation method, which enables us to analyze electronic structures of aperiodic polymers in terms of the exciton-type local excitation and the charge transfer-type excitation. The excitation energies were calculated by using the single excitation configuration interaction (SECI) on the basis of localized molecular orbitals (LMOs). The LMOs were obtained in the process of the elongation method. The configuration interaction (CI) matrices were diagonalized by Davidson's method. The calculated results were in good agreement with the experimental data for absorption spectra. In order to consider the isomerization path from 11,12s-dicis to all-trans retinals, the barriers to the rotations about C11-C12 double and C12-C13 single bonds were evaluated.

Wave scattering from random sets of closely spaced objects through linear embedding via Green's operators

NASA Astrophysics Data System (ADS)

Lancellotti, V.; de Hon, B. P.; Tijhuis, A. G.

2011-08-01

In this paper we present the application of linear embedding via Green's operators (LEGO) to the solution of the electromagnetic scattering from clusters of arbitrary (both conducting and penetrable) bodies randomly placed in a homogeneous background medium. In the LEGO method the objects are enclosed within simple-shaped bricks described in turn via scattering operators of equivalent surface current densities. Such operators have to be computed only once for a given frequency, and hence they can be re-used to perform the study of many distributions comprising the same objects located in different positions. The surface integral equations of LEGO are solved via the Moments Method combined with Adaptive Cross Approximation (to save memory) and Arnoldi basis functions (to compress the system). By means of purposefully selected numerical experiments we discuss the time requirements with respect to the geometry of a given distribution. Besides, we derive an approximate relationship between the (near-field) accuracy of the computed solution and the number of Arnoldi basis functions used to obtain it. This result endows LEGO with a handy practical criterion for both estimating the error and keeping it in check.

Non-adiabatic dynamics of molecules in optical cavities

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

Kowalewski, Markus, E-mail: mkowalew@uci.edu; Bennett, Kochise; Mukamel, Shaul, E-mail: smukamel@uci.edu

2016-02-07

Strong coupling of molecules to the vacuum field of micro cavities can modify the potential energy surfaces thereby opening new photophysical and photochemical reaction pathways. While the influence of laser fields is usually described in terms of classical field, coupling to the vacuum state of a cavity has to be described in terms of dressed photon-matter states (polaritons) which require quantized fields. We present a derivation of the non-adiabatic couplings for single molecules in the strong coupling regime suitable for the calculation of the dressed state dynamics. The formalism allows to use quantities readily accessible from quantum chemistry codes likemore » the adiabatic potential energy surfaces and dipole moments to carry out wave packet simulations in the dressed basis. The implications for photochemistry are demonstrated for a set of model systems representing typical situations found in molecules.« less

Water confined in carbon nanotubes: Magnetic response and proton chemical shieldings

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

Huang, P; Schwegler, E; Galli, G

2008-11-14

We study the proton nuclear magnetic resonance ({sup 1}H-NMR) of a model system consisting of liquid water in infinite carbon nanotubes (CNT). Chemical shieldings are evaluated from linear response theory, where the electronic structure is derived from density functional theory (DFT) with plane-wave basis sets and periodic boundary conditions. The shieldings are sampled from trajectories generated via first-principles molecular dynamics simulations at ambient conditions, for water confined in (14,0) and (19,0) CNTs with diameters d = 11 {angstrom} and 14.9 {angstrom}, respectively. We find that confinement within the CNT leads to a large ({approx} -23 ppm) upfield shift relative tomore » bulk liquid water. This shift is a consequence of strongly anisotropic magnetic fields induced in the CNT by an applied magnetic field.« less

The Theoretical Transition Probabilities Between the B(sup 3)Pi(sub g) and the A(sup 3)Sigma(Sup +, sub u), W(sup 3)Delta(sub u), B'(sup 3)Sigma(sup -, sub u) States of N2

NASA Technical Reports Server (NTRS)

Thuemmel, Helmar T.; Partridge, Harry; Huo, Winifred M.; Langhoff, Stephen (Technical Monitor)

1995-01-01

The electronic transition moment functions between the B(sup 3)Pi(sub g) and the A(sup 3)Sigma(sup +, sub u), W(sup 3)Delta(sub u), B'(sup 3)Sigma(sup -, sub u) states of N2 are studied using the internally contracted multireference configuration interaction (ICMRCI) method based upon complete active space SCF (CASSCF) reference wave-functions. The dependence of the moments on both the one and n-particle basis sets has been investigated in detail. The calculated radiative lifetimes for the vibrational levels of B(sup 3)Pi(sub g) are in excellent agreement with the most recent measurement of Euler and Pipkin (1983)

Ab initio multireference study of the BN molecule

NASA Technical Reports Server (NTRS)

Martin, J. M. L.; Lee, Timothy J.; Scuseria, Gustavo E.; Taylor, Peter R.

1992-01-01

The lowest 1Sigma(+) and 3Pi states of the BN molecule are studied using multireference configuration interaction (MRCI) and averaged coupled-pair functional (ACPF) methods and large atomic natural orbital (ANO) basis sets, as well as several coupled cluster methods. Our calculations strongly support a 3Pi ground state, but the a1Sigma(+) state lies only 381 +/- 100/cm higher. The a1Sigma(+) state wave function exhibits strong multireference character and, consequently, the predictions of the perturbationally-based single-reference CCSD(T) coupled cluster method are not as reliable in this case as the multireference results. The theoretical predictions for the spectroscopic constants of BN are in good agreement with experiment for the Chi3Pi state, but strongly suggest a misassignment of the fundamental vibrational frequency for the a1Sigma(+) state.

A general radiation model for sound fields and nearfield acoustical holography in wedge propagation spaces.

PubMed

Hoffmann, Falk-Martin; Fazi, Filippo Maria; Williams, Earl G; Fontana, Simone

2017-09-01

In this work an expression for the solution of the Helmholtz equation for wedge spaces is derived. Such propagation spaces represent scenarios for many acoustical problems where a free field assumption is not eligible. The proposed sound field model is derived from the general solution of the wave equation in cylindrical coordinates, using sets of orthonormal basis functions. The latter are modified to satisfy several boundary conditions representing the reflective behaviour of wedge-shaped propagation spaces. This formulation is then used in the context of nearfield acoustical holography (NAH) and to obtain the expression of the Neumann Green function. The model and its suitability for NAH is demonstrated through both numerical simulations and measured data, where the latter was acquired for the specific case of a loudspeaker on a hemi-cylindrical rigid baffle.

On the Advanced Wave Model of Parametric Down-Conversion

NASA Astrophysics Data System (ADS)

Lvovsky, A. I.; Aichele, T.

The spatiotemporal optical mode of the single-photon Fock state prepared by conditional measurements on a biphoton is investigated and found to be identical to that of a classical wave due to a nonlinear interaction of the pump wave and Klyshko's advanced wave. We discuss the applicability of this identity in various experimental settings.

Investigation of Ionospheric Turbulence and Whistler Wave Interactions with Space Plasmas

DTIC Science & Technology

2012-11-21

an oscillating LOS velocity with the same periodicity as the heating modulation pattern. A set of Fourier periodogram from the MUIR LOS velocity...scale ionospheric turbulence are discussed separately, viz., (a) anomalous heat source-induced acoustic gravity waves (AGW), and (b) HF radio wave...ionospheric ducts, acoustic gravity waves (AGWs), anomalous heat sources, inner and outer radiation belts, L parameter, whistler wave interactions

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

Shirkov, Leonid; Makarewicz, Jan, E-mail: jama@amu.edu.pl

An ab initio intermolecular potential energy surface (PES) has been constructed for the benzene-krypton (BKr) van der Waals (vdW) complex. The interaction energy has been calculated at the coupled cluster level of theory with single, double, and perturbatively included triple excitations using different basis sets. As a result, a few analytical PESs of the complex have been determined. They allowed a prediction of the complex structure and its vibrational vdW states. The vibrational energy level pattern exhibits a distinct polyad structure. Comparison of the equilibrium structure, the dipole moment, and vibrational levels of BKr with their experimental counterparts has allowedmore » us to design an optimal basis set composed of a small Dunning’s basis set for the benzene monomer, a larger effective core potential adapted basis set for Kr and additional midbond functions. Such a basis set yields vibrational energy levels that agree very well with the experimental ones as well as with those calculated from the available empirical PES derived from the microwave spectra of the BKr complex. The basis proposed can be applied to larger complexes including Kr because of a reasonable computational cost and accurate results.« less

Polarized atomic orbitals for self-consistent field electronic structure calculations

NASA Astrophysics Data System (ADS)

Lee, Michael S.; Head-Gordon, Martin

1997-12-01

We present a new self-consistent field approach which, given a large "secondary" basis set of atomic orbitals, variationally optimizes molecular orbitals in terms of a small "primary" basis set of distorted atomic orbitals, which are simultaneously optimized. If the primary basis is taken as a minimal basis, the resulting functions are termed polarized atomic orbitals (PAO's) because they are valence (or core) atomic orbitals which have distorted or polarized in an optimal way for their molecular environment. The PAO's derive their flexibility from the fact that they are formed from atom-centered linear-combinations of the larger set of secondary atomic orbitals. The variational conditions satisfied by PAO's are defined, and an iterative method for performing a PAO-SCF calculation is introduced. We compare the PAO-SCF approach against full SCF calculations for the energies, dipoles, and molecular geometries of various molecules. The PAO's are potentially useful for studying large systems that are currently intractable with larger than minimal basis sets, as well as offering potential interpretative benefits relative to calculations in extended basis sets.

Electron-cyclotron wave scattering by edge density fluctuations in ITER

NASA Astrophysics Data System (ADS)

Tsironis, Christos; Peeters, Arthur G.; Isliker, Heinz; Strintzi, Dafni; Chatziantonaki, Ioanna; Vlahos, Loukas

2009-11-01

The effect of edge turbulence on the electron-cyclotron wave propagation in ITER is investigated with emphasis on wave scattering, beam broadening, and its influence on localized heating and current drive. A wave used for electron-cyclotron current drive (ECCD) must cross the edge of the plasma, where density fluctuations can be large enough to bring on wave scattering. The scattering angle due to the density fluctuations is small, but the beam propagates over a distance of several meters up to the resonance layer and even small angle scattering leads to a deviation of several centimeters at the deposition location. Since the localization of ECCD is crucial for the control of neoclassical tearing modes, this issue is of great importance to the ITER design. The wave scattering process is described on the basis of a Fokker-Planck equation, where the diffusion coefficient is calculated analytically as well as computed numerically using a ray tracing code.

Optical Dark Rogue Wave

NASA Astrophysics Data System (ADS)

Frisquet, Benoit; Kibler, Bertrand; Morin, Philippe; Baronio, Fabio; Conforti, Matteo; Millot, Guy; Wabnitz, Stefan

2016-02-01

Photonics enables to develop simple lab experiments that mimic water rogue wave generation phenomena, as well as relativistic gravitational effects such as event horizons, gravitational lensing and Hawking radiation. The basis for analog gravity experiments is light propagation through an effective moving medium obtained via the nonlinear response of the material. So far, analogue gravity kinematics was reproduced in scalar optical wave propagation test models. Multimode and spatiotemporal nonlinear interactions exhibit a rich spectrum of excitations, which may substantially expand the range of rogue wave phenomena, and lead to novel space-time analogies, for example with multi-particle interactions. By injecting two colliding and modulated pumps with orthogonal states of polarization in a randomly birefringent telecommunication optical fiber, we provide the first experimental demonstration of an optical dark rogue wave. We also introduce the concept of multi-component analog gravity, whereby localized spatiotemporal horizons are associated with the dark rogue wave solution of the two-component nonlinear Schrödinger system.

Optical Dark Rogue Wave.

PubMed

Frisquet, Benoit; Kibler, Bertrand; Morin, Philippe; Baronio, Fabio; Conforti, Matteo; Millot, Guy; Wabnitz, Stefan

2016-02-11

Photonics enables to develop simple lab experiments that mimic water rogue wave generation phenomena, as well as relativistic gravitational effects such as event horizons, gravitational lensing and Hawking radiation. The basis for analog gravity experiments is light propagation through an effective moving medium obtained via the nonlinear response of the material. So far, analogue gravity kinematics was reproduced in scalar optical wave propagation test models. Multimode and spatiotemporal nonlinear interactions exhibit a rich spectrum of excitations, which may substantially expand the range of rogue wave phenomena, and lead to novel space-time analogies, for example with multi-particle interactions. By injecting two colliding and modulated pumps with orthogonal states of polarization in a randomly birefringent telecommunication optical fiber, we provide the first experimental demonstration of an optical dark rogue wave. We also introduce the concept of multi-component analog gravity, whereby localized spatiotemporal horizons are associated with the dark rogue wave solution of the two-component nonlinear Schrödinger system.

Optical Dark Rogue Wave

PubMed Central

Frisquet, Benoit; Kibler, Bertrand; Morin, Philippe; Baronio, Fabio; Conforti, Matteo; Millot, Guy; Wabnitz, Stefan

2016-01-01

Photonics enables to develop simple lab experiments that mimic water rogue wave generation phenomena, as well as relativistic gravitational effects such as event horizons, gravitational lensing and Hawking radiation. The basis for analog gravity experiments is light propagation through an effective moving medium obtained via the nonlinear response of the material. So far, analogue gravity kinematics was reproduced in scalar optical wave propagation test models. Multimode and spatiotemporal nonlinear interactions exhibit a rich spectrum of excitations, which may substantially expand the range of rogue wave phenomena, and lead to novel space-time analogies, for example with multi-particle interactions. By injecting two colliding and modulated pumps with orthogonal states of polarization in a randomly birefringent telecommunication optical fiber, we provide the first experimental demonstration of an optical dark rogue wave. We also introduce the concept of multi-component analog gravity, whereby localized spatiotemporal horizons are associated with the dark rogue wave solution of the two-component nonlinear Schrödinger system. PMID:26864099

Drift-wave turbulence and zonal flow generation.

PubMed

Balescu, R

2003-10-01

Drift-wave turbulence in a plasma is analyzed on the basis of the wave Liouville equation, describing the evolution of the distribution function of wave packets (quasiparticles) characterized by position x and wave vector k. A closed kinetic equation is derived for the ensemble-averaged part of this function by the methods of nonequilibrium statistical mechanics. It has the form of a non-Markovian advection-diffusion equation describing coupled diffusion processes in x and k spaces. General forms of the diffusion coefficients are obtained in terms of Lagrangian velocity correlations. The latter are calculated in the decorrelation trajectory approximation, a method recently developed for an accurate measure of the important trapping phenomena of particles in the rugged electrostatic potential. The analysis of individual decorrelation trajectories provides an illustration of the fragmentation of drift-wave structures in the radial direction and the generation of long-wavelength structures in the poloidal direction that are identified as zonal flows.

A simple method of predicting S-wave velocity

USGS Publications Warehouse

Lee, M.W.

2006-01-01

Prediction of shear-wave velocity plays an important role in seismic modeling, amplitude analysis with offset, and other exploration applications. This paper presents a method for predicting S-wave velocity from the P-wave velocity on the basis of the moduli of dry rock. Elastic velocities of water-saturated sediments at low frequencies can be predicted from the moduli of dry rock by using Gassmann's equation; hence, if the moduli of dry rock can be estimated from P-wave velocities, then S-wave velocities easily can be predicted from the moduli. Dry rock bulk modulus can be related to the shear modulus through a compaction constant. The numerical results indicate that the predicted S-wave velocities for consolidated and unconsolidated sediments agree well with measured velocities if differential pressure is greater than approximately 5 MPa. An advantage of this method is that there are no adjustable parameters to be chosen, such as the pore-aspect ratios required in some other methods. The predicted S-wave velocity depends only on the measured P-wave velocity and porosity. ?? 2006 Society of Exploration Geophysicists.

Orbitally invariant internally contracted multireference unitary coupled cluster theory and its perturbative approximation: theory and test calculations of second order approximation.

PubMed

Chen, Zhenhua; Hoffmann, Mark R

2012-07-07

A unitary wave operator, exp (G), G(+) = -G, is considered to transform a multiconfigurational reference wave function Φ to the potentially exact, within basis set limit, wave function Ψ = exp (G)Φ. To obtain a useful approximation, the Hausdorff expansion of the similarity transformed effective Hamiltonian, exp (-G)Hexp (G), is truncated at second order and the excitation manifold is limited; an additional separate perturbation approximation can also be made. In the perturbation approximation, which we refer to as multireference unitary second-order perturbation theory (MRUPT2), the Hamiltonian operator in the highest order commutator is approximated by a Mo̸ller-Plesset-type one-body zero-order Hamiltonian. If a complete active space self-consistent field wave function is used as reference, then the energy is invariant under orbital rotations within the inactive, active, and virtual orbital subspaces for both the second-order unitary coupled cluster method and its perturbative approximation. Furthermore, the redundancies of the excitation operators are addressed in a novel way, which is potentially more efficient compared to the usual full diagonalization of the metric of the excited configurations. Despite the loss of rigorous size-extensivity possibly due to the use of a variational approach rather than a projective one in the solution of the amplitudes, test calculations show that the size-extensivity errors are very small. Compared to other internally contracted multireference perturbation theories, MRUPT2 only needs reduced density matrices up to three-body even with a non-complete active space reference wave function when two-body excitations within the active orbital subspace are involved in the wave operator, exp (G). Both the coupled cluster and perturbation theory variants are amenable to large, incomplete model spaces. Applications to some widely studied model systems that can be problematic because of geometry dependent quasidegeneracy, H4, P4, and BeH(2), are performed in order to test the new methods on problems where full configuration interaction results are available.