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Sample records for accurate wave functions

  1. Multiple-Resonance Local Wave Functions for Accurate Excited States in Quantum Monte Carlo.

    PubMed

    Zulfikri, Habiburrahman; Amovilli, Claudio; Filippi, Claudia

    2016-03-01

    We introduce a novel class of local multideterminant Jastrow-Slater wave functions for the efficient and accurate treatment of excited states in quantum Monte Carlo. The wave function is expanded as a linear combination of excitations built from multiple sets of localized orbitals that correspond to the bonding patterns of the different Lewis resonance structures of the molecule. We capitalize on the concept of orbital domains of local coupled-cluster methods, which is here applied to the active space to select the orbitals to correlate and construct the important transitions. The excitations are further grouped into classes, which are ordered in importance and can be systematically included in the Jastrow-Slater wave function to ensure a balanced description of all states of interest. We assess the performance of the proposed wave function in the calculation of vertical excitation energies and excited-state geometry optimization of retinal models whose π → π* state has a strong intramolecular charge-transfer character. We find that our multiresonance wave functions recover the reference values of the total energies of the ground and excited states with only a small number of excitations and that the same expansion can be flexibly used at very different geometries. Furthermore, significant computational saving can also be gained in the orbital optimization step by selectively mixing occupied and virtual orbitals based on spatial considerations without loss of accuracy on the excitation energy. Our multiresonance wave functions are therefore compact, accurate, and very promising for the calculation of multiple excited states of different character in large molecules.

  2. An accurate Fortran code for computing hydrogenic continuum wave functions at a wide range of parameters

    NASA Astrophysics Data System (ADS)

    Peng, Liang-You; Gong, Qihuang

    2010-12-01

    The accurate computations of hydrogenic continuum wave functions are very important in many branches of physics such as electron-atom collisions, cold atom physics, and atomic ionization in strong laser fields, etc. Although there already exist various algorithms and codes, most of them are only reliable in a certain ranges of parameters. In some practical applications, accurate continuum wave functions need to be calculated at extremely low energies, large radial distances and/or large angular momentum number. Here we provide such a code, which can generate accurate hydrogenic continuum wave functions and corresponding Coulomb phase shifts at a wide range of parameters. Without any essential restrict to angular momentum number, the present code is able to give reliable results at the electron energy range [10,10] eV for radial distances of [10,10] a.u. We also find the present code is very efficient, which should find numerous applications in many fields such as strong field physics. Program summaryProgram title: HContinuumGautchi Catalogue identifier: AEHD_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEHD_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.: 1233 No. of bytes in distributed program, including test data, etc.: 7405 Distribution format: tar.gz Programming language: Fortran90 in fixed format Computer: AMD Processors Operating system: Linux RAM: 20 MBytes Classification: 2.7, 4.5 Nature of problem: The accurate computation of atomic continuum wave functions is very important in many research fields such as strong field physics and cold atom physics. Although there have already existed various algorithms and codes, most of them can only be applicable and reliable in a certain range of parameters. We present here an accurate FORTRAN program for

  3. Wave-function functionals

    SciTech Connect

    Pan Xiaoyin; Slamet, Marlina; Sahni, Viraht

    2010-04-15

    We extend our prior work on the construction of variational wave functions {psi} that are functionals of functions {chi}:{psi}={psi}[{chi}] rather than simply being functions. In this manner, the space of variations is expanded over those of traditional variational wave functions. In this article we perform the constrained search over the functions {chi} chosen such that the functional {psi}[{chi}] satisfies simultaneously the constraints of normalization and the exact expectation value of an arbitrary single- or two-particle Hermitian operator, while also leading to a rigorous upper bound to the energy. As such the wave function functional is accurate not only in the region of space in which the principal contributions to the energy arise but also in the other region of the space represented by the Hermitian operator. To demonstrate the efficacy of these ideas, we apply such a constrained search to the ground state of the negative ion of atomic hydrogen H{sup -}, the helium atom He, and its positive ions Li{sup +} and Be{sup 2+}. The operators W whose expectations are obtained exactly are the sum of the single-particle operators W={Sigma}{sub i}r{sub i}{sup n},n=-2,-1,1,2, W={Sigma}{sub i{delta}}(r{sub i}), W=-(1/2){Sigma}{sub i{nabla}i}{sup 2}, and the two-particle operators W={Sigma}{sub n}u{sup n},n=-2,-1,1,2, where u=|r{sub i}-r{sub j}|. Comparisons with the method of Lagrangian multipliers and of other constructions of wave-function functionals are made. Finally, we present further insights into the construction of wave-function functionals by studying a previously proposed construction of functionals {psi}[{chi}] that lead to the exact expectation of arbitrary Hermitian operators. We discover that analogous to the solutions of the Schroedinger equation, there exist {psi}[{chi}] that are unphysical in that they lead to singular values for the expectations. We also explain the origin of the singularity.

  4. Two-component density functional theory within the projector augmented-wave approach: Accurate and self-consistent computations of positron lifetimes and momentum distributions

    NASA Astrophysics Data System (ADS)

    Wiktor, Julia; Jomard, Gérald; Torrent, Marc

    2015-09-01

    Many techniques have been developed in the past in order to compute positron lifetimes in materials from first principles. However, there is still a lack of a fast and accurate self-consistent scheme that could handle accurately the forces acting on the ions induced by the presence of the positron. We will show in this paper that we have reached this goal by developing the two-component density functional theory within the projector augmented-wave (PAW) method in the open-source code abinit. This tool offers the accuracy of the all-electron methods with the computational efficiency of the plane-wave ones. We can thus deal with supercells that contain few hundreds to thousands of atoms to study point defects as well as more extended defects clusters. Moreover, using the PAW basis set allows us to use techniques able to, for instance, treat strongly correlated systems or spin-orbit coupling, which are necessary to study heavy elements, such as the actinides or their compounds.

  5. The accurate calculation of the band gap of liquid water by means of GW corrections applied to plane-wave density functional theory molecular dynamics simulations.

    PubMed

    Fang, Changming; Li, Wun-Fan; Koster, Rik S; Klimeš, Jiří; van Blaaderen, Alfons; van Huis, Marijn A

    2015-01-01

    Knowledge about the intrinsic electronic properties of water is imperative for understanding the behaviour of aqueous solutions that are used throughout biology, chemistry, physics, and industry. The calculation of the electronic band gap of liquids is challenging, because the most accurate ab initio approaches can be applied only to small numbers of atoms, while large numbers of atoms are required for having configurations that are representative of a liquid. Here we show that a high-accuracy value for the electronic band gap of water can be obtained by combining beyond-DFT methods and statistical time-averaging. Liquid water is simulated at 300 K using a plane-wave density functional theory molecular dynamics (PW-DFT-MD) simulation and a van der Waals density functional (optB88-vdW). After applying a self-consistent GW correction the band gap of liquid water at 300 K is calculated as 7.3 eV, in good agreement with recent experimental observations in the literature (6.9 eV). For simulations of phase transformations and chemical reactions in water or aqueous solutions whereby an accurate description of the electronic structure is required, we suggest to use these advanced GW corrections in combination with the statistical analysis of quantum mechanical MD simulations.

  6. Seismic Waves, 4th order accurate

    SciTech Connect

    2013-08-16

    SW4 is a program for simulating seismic wave propagation on parallel computers. SW4 colves the seismic wave equations in Cartesian corrdinates. It is therefore appropriate for regional simulations, where the curvature of the earth can be neglected. SW4 implements a free surface boundary condition on a realistic topography, absorbing super-grid conditions on the far-field boundaries, and a kinematic source model consisting of point force and/or point moment tensor source terms. SW4 supports a fully 3-D heterogeneous material model that can be specified in several formats. SW4 can output synthetic seismograms in an ASCII test format, or in the SAC finary format. It can also present simulation information as GMT scripts, whixh can be used to create annotated maps. Furthermore, SW4 can output the solution as well as the material model along 2-D grid planes.

  7. Seismic Waves, 4th order accurate

    2013-08-16

    SW4 is a program for simulating seismic wave propagation on parallel computers. SW4 colves the seismic wave equations in Cartesian corrdinates. It is therefore appropriate for regional simulations, where the curvature of the earth can be neglected. SW4 implements a free surface boundary condition on a realistic topography, absorbing super-grid conditions on the far-field boundaries, and a kinematic source model consisting of point force and/or point moment tensor source terms. SW4 supports a fully 3-Dmore » heterogeneous material model that can be specified in several formats. SW4 can output synthetic seismograms in an ASCII test format, or in the SAC finary format. It can also present simulation information as GMT scripts, whixh can be used to create annotated maps. Furthermore, SW4 can output the solution as well as the material model along 2-D grid planes.« less

  8. Photoelectron wave function in photoionization: plane wave or Coulomb wave?

    PubMed

    Gozem, Samer; Gunina, Anastasia O; Ichino, Takatoshi; Osborn, David L; Stanton, John F; Krylov, Anna I

    2015-11-19

    The calculation of absolute total cross sections requires accurate wave functions of the photoelectron and of the initial and final states of the system. The essential information contained in the latter two can be condensed into a Dyson orbital. We employ correlated Dyson orbitals and test approximate treatments of the photoelectron wave function, that is, plane and Coulomb waves, by comparing computed and experimental photoionization and photodetachment spectra. We find that in anions, a plane wave treatment of the photoelectron provides a good description of photodetachment spectra. For photoionization of neutral atoms or molecules with one heavy atom, the photoelectron wave function must be treated as a Coulomb wave to account for the interaction of the photoelectron with the +1 charge of the ionized core. For larger molecules, the best agreement with experiment is often achieved by using a Coulomb wave with a partial (effective) charge smaller than unity. This likely derives from the fact that the effective charge at the centroid of the Dyson orbital, which serves as the origin of the spherical wave expansion, is smaller than the total charge of a polyatomic cation. The results suggest that accurate molecular photoionization cross sections can be computed with a modified central potential model that accounts for the nonspherical charge distribution of the core by adjusting the charge in the center of the expansion.

  9. Photoelectron wave function in photoionization: plane wave or Coulomb wave?

    PubMed

    Gozem, Samer; Gunina, Anastasia O; Ichino, Takatoshi; Osborn, David L; Stanton, John F; Krylov, Anna I

    2015-11-19

    The calculation of absolute total cross sections requires accurate wave functions of the photoelectron and of the initial and final states of the system. The essential information contained in the latter two can be condensed into a Dyson orbital. We employ correlated Dyson orbitals and test approximate treatments of the photoelectron wave function, that is, plane and Coulomb waves, by comparing computed and experimental photoionization and photodetachment spectra. We find that in anions, a plane wave treatment of the photoelectron provides a good description of photodetachment spectra. For photoionization of neutral atoms or molecules with one heavy atom, the photoelectron wave function must be treated as a Coulomb wave to account for the interaction of the photoelectron with the +1 charge of the ionized core. For larger molecules, the best agreement with experiment is often achieved by using a Coulomb wave with a partial (effective) charge smaller than unity. This likely derives from the fact that the effective charge at the centroid of the Dyson orbital, which serves as the origin of the spherical wave expansion, is smaller than the total charge of a polyatomic cation. The results suggest that accurate molecular photoionization cross sections can be computed with a modified central potential model that accounts for the nonspherical charge distribution of the core by adjusting the charge in the center of the expansion. PMID:26509428

  10. Accurate source location from P waves scattered by surface topography

    NASA Astrophysics Data System (ADS)

    Wang, N.; Shen, Y.

    2015-12-01

    Accurate source locations of earthquakes and other seismic events are fundamental in seismology. The location accuracy is limited by several factors, including velocity models, which are often poorly known. In contrast, surface topography, the largest velocity contrast in the Earth, is often precisely mapped at the seismic wavelength (> 100 m). In this study, we explore the use of P-coda waves generated by scattering at surface topography to obtain high-resolution locations of near-surface seismic events. The Pacific Northwest region is chosen as an example. The grid search method is combined with the 3D strain Green's tensor database type method to improve the search efficiency as well as the quality of hypocenter solution. The strain Green's tensor is calculated by the 3D collocated-grid finite difference method on curvilinear grids. Solutions in the search volume are then obtained based on the least-square misfit between the 'observed' and predicted P and P-coda waves. A 95% confidence interval of the solution is also provided as a posterior error estimation. We find that the scattered waves are mainly due to topography in comparison with random velocity heterogeneity characterized by the von Kάrmάn-type power spectral density function. When only P wave data is used, the 'best' solution is offset from the real source location mostly in the vertical direction. The incorporation of P coda significantly improves solution accuracy and reduces its uncertainty. The solution remains robust with a range of random noises in data, un-modeled random velocity heterogeneities, and uncertainties in moment tensors that we tested.

  11. Accurate density functional thermochemistry for larger molecules.

    SciTech Connect

    Raghavachari, K.; Stefanov, B. B.; Curtiss, L. A.; Lucent Tech.

    1997-06-20

    Density functional methods are combined with isodesmic bond separation reaction energies to yield accurate thermochemistry for larger molecules. Seven different density functionals are assessed for the evaluation of heats of formation, Delta H 0 (298 K), for a test set of 40 molecules composed of H, C, O and N. The use of bond separation energies results in a dramatic improvement in the accuracy of all the density functionals. The B3-LYP functional has the smallest mean absolute deviation from experiment (1.5 kcal mol/f).

  12. Accurate finite difference methods for time-harmonic wave propagation

    NASA Technical Reports Server (NTRS)

    Harari, Isaac; Turkel, Eli

    1994-01-01

    Finite difference methods for solving problems of time-harmonic acoustics are developed and analyzed. Multidimensional inhomogeneous problems with variable, possibly discontinuous, coefficients are considered, accounting for the effects of employing nonuniform grids. A weighted-average representation is less sensitive to transition in wave resolution (due to variable wave numbers or nonuniform grids) than the standard pointwise representation. Further enhancement in method performance is obtained by basing the stencils on generalizations of Pade approximation, or generalized definitions of the derivative, reducing spurious dispersion, anisotropy and reflection, and by improving the representation of source terms. The resulting schemes have fourth-order accurate local truncation error on uniform grids and third order in the nonuniform case. Guidelines for discretization pertaining to grid orientation and resolution are presented.

  13. Adaptive multiconfigurational wave functions

    SciTech Connect

    Evangelista, Francesco A.

    2014-03-28

    A method is suggested to build simple multiconfigurational wave functions specified uniquely by an energy cutoff Λ. These are constructed from a model space containing determinants with energy relative to that of the most stable determinant no greater than Λ. The resulting Λ-CI wave function is adaptive, being able to represent both single-reference and multireference electronic states. We also consider a more compact wave function parameterization (Λ+SD-CI), which is based on a small Λ-CI reference and adds a selection of all the singly and doubly excited determinants generated from it. We report two heuristic algorithms to build Λ-CI wave functions. The first is based on an approximate prescreening of the full configuration interaction space, while the second performs a breadth-first search coupled with pruning. The Λ-CI and Λ+SD-CI approaches are used to compute the dissociation curve of N{sub 2} and the potential energy curves for the first three singlet states of C{sub 2}. Special attention is paid to the issue of energy discontinuities caused by changes in the size of the Λ-CI wave function along the potential energy curve. This problem is shown to be solvable by smoothing the matrix elements of the Hamiltonian. Our last example, involving the Cu{sub 2}O{sub 2}{sup 2+} core, illustrates an alternative use of the Λ-CI method: as a tool to both estimate the multireference character of a wave function and to create a compact model space to be used in subsequent high-level multireference coupled cluster computations.

  14. Wave-function functionals for the density

    SciTech Connect

    Slamet, Marlina; Pan Xiaoyin; Sahni, Viraht

    2011-11-15

    We extend the idea of the constrained-search variational method for the construction of wave-function functionals {psi}[{chi}] of functions {chi}. The search is constrained to those functions {chi} such that {psi}[{chi}] reproduces the density {rho}(r) while simultaneously leading to an upper bound to the energy. The functionals are thereby normalized and automatically satisfy the electron-nucleus coalescence condition. The functionals {psi}[{chi}] are also constructed to satisfy the electron-electron coalescence condition. The method is applied to the ground state of the helium atom to construct functionals {psi}[{chi}] that reproduce the density as given by the Kinoshita correlated wave function. The expectation of single-particle operators W={Sigma}{sub i}r{sub i}{sup n}, n=-2,-1,1,2, W={Sigma}{sub i}{delta}(r{sub i}) are exact, as must be the case. The expectations of the kinetic energy operator W=-(1/2){Sigma}{sub i}{nabla}{sub i}{sup 2}, the two-particle operators W={Sigma}{sub n}u{sup n}, n=-2,-1,1,2, where u=|r{sub i}-r{sub j}|, and the energy are accurate. We note that the construction of such functionals {psi}[{chi}] is an application of the Levy-Lieb constrained-search definition of density functional theory. It is thereby possible to rigorously determine which functional {psi}[{chi}] is closer to the true wave function.

  15. Accurate source location from waves scattered by surface topography

    NASA Astrophysics Data System (ADS)

    Wang, Nian; Shen, Yang; Flinders, Ashton; Zhang, Wei

    2016-06-01

    Accurate source locations of earthquakes and other seismic events are fundamental in seismology. The location accuracy is limited by several factors, including velocity models, which are often poorly known. In contrast, surface topography, the largest velocity contrast in the Earth, is often precisely mapped at the seismic wavelength (>100 m). In this study, we explore the use of P coda waves generated by scattering at surface topography to obtain high-resolution locations of near-surface seismic events. The Pacific Northwest region is chosen as an example to provide realistic topography. A grid search algorithm is combined with the 3-D strain Green's tensor database to improve search efficiency as well as the quality of hypocenter solutions. The strain Green's tensor is calculated using a 3-D collocated-grid finite difference method on curvilinear grids. Solutions in the search volume are obtained based on the least squares misfit between the "observed" and predicted P and P coda waves. The 95% confidence interval of the solution is provided as an a posteriori error estimation. For shallow events tested in the study, scattering is mainly due to topography in comparison with stochastic lateral velocity heterogeneity. The incorporation of P coda significantly improves solution accuracy and reduces solution uncertainty. The solution remains robust with wide ranges of random noises in data, unmodeled random velocity heterogeneities, and uncertainties in moment tensors. The method can be extended to locate pairs of sources in close proximity by differential waveforms using source-receiver reciprocity, further reducing errors caused by unmodeled velocity structures.

  16. What's Normal? Accurately and Efficiently Assessing Menstrual Function.

    PubMed

    Takemoto, Darcie M; Beharry, Meera S

    2015-09-01

    Many young women are unsure of what constitutes normal menses. By asking focused questions, pediatric providers can quickly and accurately assess menstrual function and dispel anxiety and myths. In this article, we review signs and symptoms of normal versus pathologic menstrual functioning and provide suggestions to improve menstrual history taking.

  17. Accurate Tremor Locations in Japan from Coherent S-Waves

    NASA Astrophysics Data System (ADS)

    Armbruster, J. G.

    2014-12-01

    The tremor detectors developed for accurately locating tectonic tremor in Cascadia [Armbruster et al., JGR 2014] have been applied to data from the HINET seismic network in Japan. The best results were obtained in the Tokai region with stations ASU, ASH and TYE having relatively close spacing (11-18 km). 330 days with active tremor, 2004-2014, near these stations were found on the daily epicentral distributions of tremor on the HINET web site. The detector sees numbers of detections per day comparable to minor tremor episodes in Cascadia. Major tremor episodes in Cascadia are associated with geodetic signals stronger than those seen in Japan. If the tremor is located by constraining it to the plate interface, a pattern of persistent sources is seen, with some intense sources. This is similar to what was seen in Cascadia. In southwest Shikoku 139 days with tremor were identified. Stations UWA, OOZ and IKT see tremor with persistent patterns and strong sources but with approximately one fifth as many detections per day on active days, compared to ASU-ASH-TYE. The web site tremor distributions show activity here as strong as in Tokai. We believe the lesser number of detections in Shikoku is primarily the result of wider station spacing, 19-30 km, than in Tokai, although there may be other factors. Yabe and Ide [EPS 2013] detect and locate tremor in Kyushu on July 17-18 2005 and December 4-6 2008. A detector with stations NRA, SUK and KTM, station spacing 21-22 km, sees tremor which resembles minor episodes in Cascadia. The relative arrival times are consistent with their locations. We conclude that the methods developed in Cascadia will work in Japan but the typical spacing of HINET stations, ~20 km, is greater than the optimum distance found in analysis of data from Cascadia, 8 to 15 km.

  18. Many-body wave functions

    SciTech Connect

    Chasman, R.R.

    1995-08-01

    In the past few years, we developed many-body variational wave functions that allow one to treat pairing and particle-hole two-body interactions on an equal footing. The complexity of these wave functions depends on the number of levels included in the valence space, but does not depend on the number of nucleons in the system. By using residual interaction strengths (e.g. the quadrupole interaction strength or pairing interaction strength) as generator coordinates, one gets many different wave functions, each having a different expectation value for the relevant interaction mode. These wave functions are particularly useful when one is dealing with a situation in which the mean-field approximation is inadequate. Because the same basis states are used in the construction of the many-body wave functions, it is possible to calculate overlaps and interaction matrix elements for the many-body wave functions (which are not in general orthogonal) easily. The valence space can contain a large number of single-particle basis states, when there are constants of motion that can be used to break the levels up into groups. We added a cranking term to the many-body Hamiltonian and modified the projection procedure to get states of good signature before variation. In our present implementation, each group is limited to eight pairs of single-particle levels. We are working on ways of increasing the number of levels that can be included in each group. We are also working on including particle-particle residual interaction modes, in addition to pairing, in our Hamiltonian.

  19. A review of the kinetic detail required for accurate predictions of normal shock waves

    NASA Technical Reports Server (NTRS)

    Muntz, E. P.; Erwin, Daniel A.; Pham-Van-diep, Gerald C.

    1991-01-01

    Several aspects of the kinetic models used in the collision phase of Monte Carlo direct simulations have been studied. Accurate molecular velocity distribution function predictions require a significantly increased number of computational cells in one maximum slope shock thickness, compared to predictions of macroscopic properties. The shape of the highly repulsive portion of the interatomic potential for argon is not well modeled by conventional interatomic potentials; this portion of the potential controls high Mach number shock thickness predictions, indicating that the specification of the energetic repulsive portion of interatomic or intermolecular potentials must be chosen with care for correct modeling of nonequilibrium flows at high temperatures. It has been shown for inverse power potentials that the assumption of variable hard sphere scattering provides accurate predictions of the macroscopic properties in shock waves, by comparison with simulations in which differential scattering is employed in the collision phase. On the other hand, velocity distribution functions are not well predicted by the variable hard sphere scattering model for softer potentials at higher Mach numbers.

  20. Accurately characterizing the importance of wave-particle interactions in radiation belt dynamics: The pitfalls of statistical wave representations

    NASA Astrophysics Data System (ADS)

    Murphy, Kyle R.; Mann, Ian R.; Rae, I. Jonathan; Sibeck, David G.; Watt, Clare E. J.

    2016-08-01

    Wave-particle interactions play a crucial role in energetic particle dynamics in the Earth's radiation belts. However, the relative importance of different wave modes in these dynamics is poorly understood. Typically, this is assessed during geomagnetic storms using statistically averaged empirical wave models as a function of geomagnetic activity in advanced radiation belt simulations. However, statistical averages poorly characterize extreme events such as geomagnetic storms in that storm-time ultralow frequency wave power is typically larger than that derived over a solar cycle and Kp is a poor proxy for storm-time wave power.

  1. Lanczos steps to improve variational wave functions

    NASA Astrophysics Data System (ADS)

    Becca, Federico; Hu, Wen-Jun; Iqbal, Yasir; Parola, Alberto; Poilblanc, Didier; Sorella, Sandro

    2015-09-01

    Gutzwiller-projected fermionic states can be efficiently implemented within quantum Monte Carlo calculations to define extremely accurate variational wave functions for Heisenberg models on frustrated two-dimensional lattices, not only for the ground state but also for low-energy excitations. The application of few Lanczos steps on top of these states further improves their accuracy, allowing calculations on large clusters. In addition, by computing both the energy and its variance, it is possible to obtain reliable estimations of exact results. Here, we report the cases of the frustrated Heisenberg models on square and Kagome lattices.

  2. A Novel Multimode Waveguide Coupler for Accurate Power Measurement of Traveling Wave Tube Harmonic Frequencies

    NASA Technical Reports Server (NTRS)

    Wintucky, Edwin G.; Simons, Rainee N.

    2014-01-01

    This paper presents the design, fabrication and test results for a novel waveguide multimode directional coupler (MDC). The coupler fabricated from two dissimilar waveguides is capable of isolating the power at the second harmonic frequency from the fundamental power at the output port of a traveling-wave tube (TWT). In addition to accurate power measurements at harmonic frequencies, a potential application of the MDC is in the design of a beacon source for atmospheric propagation studies at millimeter-wave frequencies.

  3. Accurate Young's modulus measurement based on Rayleigh wave velocity and empirical Poisson's ratio

    NASA Astrophysics Data System (ADS)

    Li, Mingxia; Feng, Zhihua

    2016-07-01

    This paper presents a method for Young's modulus measurement based on Rayleigh wave speed. The error in Poisson's ratio has weak influence on the measurement of Young's modulus based on Rayleigh wave speed, and Poisson's ratio minimally varies in a certain material; thus, we can accurately estimate Young's modulus with surface wave speed and a rough Poisson's ratio. We numerically analysed three methods using Rayleigh, longitudinal, and transversal wave speed, respectively, and the error in Poisson's ratio shows the least influence on the result in the method involving Rayleigh wave speed. An experiment was performed and has proved the feasibility of this method. Device for speed measuring could be small, and no sample pretreatment is needed. Hence, developing a portable instrument based on this method is possible. This method makes a good compromise between usability and precision.

  4. Fast and accurate analytical model to solve inverse problem in SHM using Lamb wave propagation

    NASA Astrophysics Data System (ADS)

    Poddar, Banibrata; Giurgiutiu, Victor

    2016-04-01

    Lamb wave propagation is at the center of attention of researchers for structural health monitoring of thin walled structures. This is due to the fact that Lamb wave modes are natural modes of wave propagation in these structures with long travel distances and without much attenuation. This brings the prospect of monitoring large structure with few sensors/actuators. However the problem of damage detection and identification is an "inverse problem" where we do not have the luxury to know the exact mathematical model of the system. On top of that the problem is more challenging due to the confounding factors of statistical variation of the material and geometric properties. Typically this problem may also be ill posed. Due to all these complexities the direct solution of the problem of damage detection and identification in SHM is impossible. Therefore an indirect method using the solution of the "forward problem" is popular for solving the "inverse problem". This requires a fast forward problem solver. Due to the complexities involved with the forward problem of scattering of Lamb waves from damages researchers rely primarily on numerical techniques such as FEM, BEM, etc. But these methods are slow and practically impossible to be used in structural health monitoring. We have developed a fast and accurate analytical forward problem solver for this purpose. This solver, CMEP (complex modes expansion and vector projection), can simulate scattering of Lamb waves from all types of damages in thin walled structures fast and accurately to assist the inverse problem solver.

  5. Accurate near-field calculation in the rigorous coupled-wave analysis method

    NASA Astrophysics Data System (ADS)

    Weismann, Martin; Gallagher, Dominic F. G.; Panoiu, Nicolae C.

    2015-12-01

    The rigorous coupled-wave analysis (RCWA) is one of the most successful and widely used methods for modeling periodic optical structures. It yields fast convergence of the electromagnetic far-field and has been adapted to model various optical devices and wave configurations. In this article, we investigate the accuracy with which the electromagnetic near-field can be calculated by using RCWA and explain the observed slow convergence and numerical artifacts from which it suffers, namely unphysical oscillations at material boundaries due to the Gibbs phenomenon. In order to alleviate these shortcomings, we also introduce a mathematical formulation for accurate near-field calculation in RCWA, for one- and two-dimensional straight and slanted diffraction gratings. This accurate near-field computational approach is tested and evaluated for several representative test-structures and configurations in order to illustrate the advantages provided by the proposed modified formulation of the RCWA.

  6. Green's Functions of Wave Equations in

    NASA Astrophysics Data System (ADS)

    Deng, Shijin; Wang, Weike; Yu, Shih-Hsien

    2015-06-01

    We study the d'Alembert equation with a boundary. We introduce the notions of Rayleigh surface wave operators, delayed/advanced mirror images, wave recombinations, and wave cancellations. This allows us to obtain the complete and simple formula of the Green's functions for the wave equation with the presence of various boundary conditions. We are able to determine whether a Rayleigh surface wave is active or virtual, and study the lacunas of the wave equation in three dimensional with the presence of a boundary in the case of a virtual Rayleigh surface wave.

  7. Accurate Cold-Test Model of Helical TWT Slow-Wave Circuits

    NASA Technical Reports Server (NTRS)

    Kory, Carol L.; Dayton, James A., Jr.

    1997-01-01

    Recently, a method has been established to accurately calculate cold-test data for helical slow-wave structures using the three-dimensional electromagnetic computer code, MAFIA. Cold-test parameters have been calculated for several helical traveling-wave tube (TWT) slow-wave circuits possessing various support rod configurations, and results are presented here showing excellent agreement with experiment. The helical models include tape thickness, dielectric support shapes and material properties consistent with the actual circuits. The cold-test data from this helical model can be used as input into large-signal helical TWT interaction codes making it possible, for the first time, to design a complete TWT via computer simulation.

  8. Accurate Cold-Test Model of Helical TWT Slow-Wave Circuits

    NASA Technical Reports Server (NTRS)

    Kory, Carol L.; Dayton, J. A., Jr.

    1998-01-01

    Recently, a method has been established to accurately calculate cold-test data for helical slow-wave structures using the three-dimensional (3-D) electromagnetic computer code, MAFIA. Cold-test parameters have been calculated for several helical traveling-wave tube (TWT) slow-wave circuits possessing various support rod configurations, and results are presented here showing excellent agreement with experiment. The helical models include tape thickness, dielectric support shapes and material properties consistent with the actual circuits. The cold-test data from this helical model can be used as input into large-signal helical TWT interaction codes making it possible, for the first time, to design a complete TWT via computer simulation.

  9. Accurate Cold-Test Model of Helical TWT Slow-Wave Circuits

    NASA Technical Reports Server (NTRS)

    Kory, Carol L.; Dayton, James A., Jr.

    1998-01-01

    Recently, a method has been established to accurately calculate cold-test data for helical slow-wave structures using the three-dimensional (3-D) electromagnetic computer code, MAxwell's equations by the Finite Integration Algorithm (MAFIA). Cold-test parameters have been calculated for several helical traveLing-wave tube (TWT) slow-wave circuits possessing various support rod configurations, and results are presented here showing excellent agreement with experiment. The helical models include tape thickness, dielectric support shapes and material properties consistent with the actual circuits. The cold-test data from this helical model can be used as input into large-signal helical TWT interaction codes making It possible, for the first time, to design complete TWT via computer simulation.

  10. Accurate ionization potential of semiconductors from efficient density functional calculations

    NASA Astrophysics Data System (ADS)

    Ye, Lin-Hui

    2016-07-01

    Despite its huge successes in total-energy-related applications, the Kohn-Sham scheme of density functional theory cannot get reliable single-particle excitation energies for solids. In particular, it has not been able to calculate the ionization potential (IP), one of the most important material parameters, for semiconductors. We illustrate that an approximate exact-exchange optimized effective potential (EXX-OEP), the Becke-Johnson exchange, can be used to largely solve this long-standing problem. For a group of 17 semiconductors, we have obtained the IPs to an accuracy similar to that of the much more sophisticated G W approximation (GWA), with the computational cost of only local-density approximation/generalized gradient approximation. The EXX-OEP, therefore, is likely as useful for solids as for finite systems. For solid surfaces, the asymptotic behavior of the vx c has effects similar to those of finite systems which, when neglected, typically cause the semiconductor IPs to be underestimated. This may partially explain why standard GWA systematically underestimates the IPs and why using the same GWA procedures has not been able to get an accurate IP and band gap at the same time.

  11. Factorization and recomposition of molecular wave functions

    NASA Astrophysics Data System (ADS)

    Lefebvre, R.

    2016-09-01

    Some situations in the determination of molecular wave functions require to go beyond the Born-Oppenheimer (BO) approximation, with the wave function written as the product of an electronic wave function depending parametrically on the nuclear coordinates and a nuclear wave function. Such situations are usually treated by combining BO products. This form of the wave function leads to coupled equations which determine the nuclear factors of these products. There is another possibility: writing the exact molecular wave function as a single product having formally the same structure as a BO product. This approach has been at the origin of recent developments. We reconsider this problem with the aim of looking at the solutions of the coupled equations which determine the electronic factor of the factorization scheme. It is shown that these coupled equations can be reduced precisely to those encountered with the usual combination of diabatic BO products.

  12. Double plane wave reverse time migration with plane wave Green's function

    NASA Astrophysics Data System (ADS)

    Zhao, Z.; Sen, M. K.; Stoffa, P. L.

    2015-12-01

    Reverse time migration (RTM) is effective in obtaining complex subsurface structures from seismic data. By solving the two-way wave equation, RTM can use entire wavefield for imaging. Although powerful computer are becoming available, the conventional pre-stack shot gather RTM is still computationally expensive. Solving forward and backward wavefield propagation for each source location and shot gather is extremely time consuming, especially for large seismic datasets. We present an efficient, accurate and flexible plane wave RTM in the frequency domain where we utilize a compressed plane wave dataset, known as the double plane wave (DPW) dataset. Provided with densely sampled seismic dataset, shot gathers can be decomposed into source and receiver plane wave components with minimal artifacts. The DPW RTM is derived under the Born approximation and utilizes frequency domain plane wave Green's function for imaging. Time dips in the shot profiles can help to estimate the range of plane wave components present in shot gathers. Therefore, a limited number of plane wave Green's functions are needed for imaging. Plane wave Green's functions can be used for imaging both source and receiver plane waves. Source and receiver reciprocity can be used for imaging plane wave components at no cost and save half of the computation time. As a result, the computational burden for migration is substantially reduced. Plane wave components can be migrated independently to recover specific targets with given dips, and ray parameter common image gathers (CIGs) can be generated after migration directly. The ray parameter CIGs can be used to justify the correctness of velocity models. Subsurface anisotropy effects can also be included in our imaging condition, provided with plane wave Green's functions in the anisotropic media.

  13. Joint inversion of body wave receiver function and Rayleigh wave ellipticity

    NASA Astrophysics Data System (ADS)

    Chong, J.; Ni, S.; Chu, R.

    2015-12-01

    In recent years, surface wave dispersion has been used to image lithospheric structure jointly with receiver function, or Rayleigh wave ellipticity (Julia et al., 2000; Lin et al., 2012). Because surface wave dispersion is the total propagation effect of the travel path, the joint inversion relies on dense seismic arrays or high seismicity to obtain local velocity structure. However, both receiver function and Rayleigh wave ellipticity are single station measurements with localized sensitivities and could be combined for joint inversion naturally. In this study we explored the feasibility of the joint inversion of Rayleigh wave ellipticity and receiver function. We performed sensitivity tests with forward modeling, and found that the receiver function is sensitive to sharp velocity interfaces but shows weak sensitivity to long wavelength structure, almost complementary to Rayleigh wave ellipticity. Therefore, joint inversion with two single-station measurements provides tighter constraints on the velocity structure beneath the seismic station. A joint inversion algorithm based on the Fast Simulated Annealing method is developed to invert Rayleigh wave ellipticity and receiver function for the lithospheric structure. Application of the algorithm to the Indian Craton and the Williston Basin in the United States demonstrates its effectiveness in reducing the non-uniqueness of the inversion. However, the joint inversion is not sensitive to average crustal velocity, suggesting the need to combine surface wave dispersion, receiver function and Rayleigh wave ellipticity to more accurately resolve the velocity structure. ReferenceJuliá, J., C. Ammon, R. Herrmann, and A. Correig, 2000. Joint inversion of receiver function and surface wave dispersion observations, Geophys. J. Int., 143(1), 99-112. Lin F.C., Schmandt B. and Tsai V.C., 2012. Joint inversion of Rayleigh wave phase velocity and ellipticity using USArray: constraining velocity and density structure in the upper

  14. Lamb mode selection for accurate wall loss estimation via guided wave tomography

    SciTech Connect

    Huthwaite, P.; Ribichini, R.; Lowe, M. J. S.; Cawley, P.

    2014-02-18

    Guided wave tomography offers a method to accurately quantify wall thickness losses in pipes and vessels caused by corrosion. This is achieved using ultrasonic waves transmitted over distances of approximately 1–2m, which are measured by an array of transducers and then used to reconstruct a map of wall thickness throughout the inspected region. To achieve accurate estimations of remnant wall thickness, it is vital that a suitable Lamb mode is chosen. This paper presents a detailed evaluation of the fundamental modes, S{sub 0} and A{sub 0}, which are of primary interest in guided wave tomography thickness estimates since the higher order modes do not exist at all thicknesses, to compare their performance using both numerical and experimental data while considering a range of challenging phenomena. The sensitivity of A{sub 0} to thickness variations was shown to be superior to S{sub 0}, however, the attenuation from A{sub 0} when a liquid loading was present was much higher than S{sub 0}. A{sub 0} was less sensitive to the presence of coatings on the surface of than S{sub 0}.

  15. A second order accurate embedded boundary method for the wave equation with Dirichlet data

    SciTech Connect

    Kreiss, H O; Petersson, N A

    2004-03-02

    The accuracy of Cartesian embedded boundary methods for the second order wave equation in general two-dimensional domains subject to Dirichlet boundary conditions is analyzed. Based on the analysis, we develop a numerical method where both the solution and its gradient are second order accurate. We avoid the small-cell stiffness problem without sacrificing the second order accuracy by adding a small artificial term to the Dirichlet boundary condition. Long-time stability of the method is obtained by adding a small fourth order dissipative term. Several numerical examples are provided to demonstrate the accuracy and stability of the method. The method is also used to solve the two-dimensional TM{sub z} problem for Maxwell's equations posed as a second order wave equation for the electric field coupled to ordinary differential equations for the magnetic field.

  16. A fourth order accurate finite difference scheme for the computation of elastic waves

    NASA Technical Reports Server (NTRS)

    Bayliss, A.; Jordan, K. E.; Lemesurier, B. J.; Turkel, E.

    1986-01-01

    A finite difference for elastic waves is introduced. The model is based on the first order system of equations for the velocities and stresses. The differencing is fourth order accurate on the spatial derivatives and second order accurate in time. The model is tested on a series of examples including the Lamb problem, scattering from plane interf aces and scattering from a fluid-elastic interface. The scheme is shown to be effective for these problems. The accuracy and stability is insensitive to the Poisson ratio. For the class of problems considered here it is found that the fourth order scheme requires for two-thirds to one-half the resolution of a typical second order scheme to give comparable accuracy.

  17. Gravitational waves from compact binaries inspiralling along post-Newtonian accurate eccentric orbits: Data analysis implications

    SciTech Connect

    Tessmer, Manuel; Gopakumar, Achamveedu

    2008-10-15

    Compact binaries inspiralling along eccentric orbits are plausible gravitational-wave (GW) sources for the ground-based laser interferometers. We explore the losses in the event rates incurred when searching for GWs from compact binaries inspiralling along post-Newtonian accurate eccentric orbits with certain obvious nonoptimal search templates. For the present analysis, GW signals having 2.5 post-Newtonian (PN) accurate orbital evolution are modeled following the phasing formalism, presented by T. Damour, A. Gopakumar, and B. R. Iyer [Phys. Rev. D 70, 064028 (2004)]. We demonstrate that the search templates that model in a gauge-invariant manner GWs from compact binaries inspiralling under quadrupolar radiation reaction along 2PN accurate circular orbits are very efficient in capturing our somewhat realistic GW signals. However, three types of search templates based on the adiabatic, complete adiabatic, and gauge-dependent complete nonadiabatic approximants, detailed in P. Ajith, B. R. Iyer, C. A. K. Robinson, and B. S. Sathyaprakash, Phys. Rev. D 71, 044029 (2005), relevant for the circular inspiral under the quadrupolar radiation reaction were found to be inefficient in capturing the above-mentioned eccentric signal. We conclude that further investigations will be required to probe the ability of various types of PN accurate circular templates, employed to analyze the LIGO/VIRGO data, to capture GWs from compact binaries having tiny orbital eccentricities.

  18. Gravitational waves from compact binaries inspiralling along post-Newtonian accurate eccentric orbits: Data analysis implications

    NASA Astrophysics Data System (ADS)

    Tessmer, Manuel; Gopakumar, Achamveedu

    2008-10-01

    Compact binaries inspiralling along eccentric orbits are plausible gravitational-wave (GW) sources for the ground-based laser interferometers. We explore the losses in the event rates incurred when searching for GWs from compact binaries inspiralling along post-Newtonian accurate eccentric orbits with certain obvious nonoptimal search templates. For the present analysis, GW signals having 2.5 post-Newtonian (PN) accurate orbital evolution are modeled following the phasing formalism, presented by T. Damour, A. Gopakumar, and B. R. Iyer [Phys. Rev. D 70, 064028 (2004)PRVDAQ0556-282110.1103/PhysRevD.70.064028]. We demonstrate that the search templates that model in a gauge-invariant manner GWs from compact binaries inspiralling under quadrupolar radiation reaction along 2PN accurate circular orbits are very efficient in capturing our somewhat realistic GW signals. However, three types of search templates based on the adiabatic, complete adiabatic, and gauge-dependent complete nonadiabatic approximants, detailed in P. Ajith, B. R. Iyer, C. A. K. Robinson, and B. S. Sathyaprakash, Phys. Rev. D 71, 044029 (2005)PRVDAQ0556-282110.1103/PhysRevD.71.044029, relevant for the circular inspiral under the quadrupolar radiation reaction were found to be inefficient in capturing the above-mentioned eccentric signal. We conclude that further investigations will be required to probe the ability of various types of PN accurate circular templates, employed to analyze the LIGO/VIRGO data, to capture GWs from compact binaries having tiny orbital eccentricities.

  19. Spheroidal Wave Functions in Electromagnetic Theory

    NASA Astrophysics Data System (ADS)

    Li, Le-Wei; Kang, Xiao-Kang; Leong, Mook-Seng

    2001-11-01

    The flagship monograph addressing the spheroidal wave function and its pertinence to computational electromagnetics Spheroidal Wave Functions in Electromagnetic Theory presents in detail the theory of spheroidal wave functions, its applications to the analysis of electromagnetic fields in various spheroidal structures, and provides comprehensive programming codes for those computations. The topics covered in this monograph include: Spheroidal coordinates and wave functions Dyadic Green's functions in spheroidal systems EM scattering by a conducting spheroid EM scattering by a coated dielectric spheroid Spheroid antennas SAR distributions in a spheroidal head model The programming codes and their applications are provided online and are written in Mathematica 3.0 or 4.0. Readers can also develop their own codes according to the theory or routine described in the book to find subsequent solutions of complicated structures. Spheroidal Wave Functions in Electromagnetic Theory is a fundamental reference for scientists, engineers, and graduate students practicing modern computational electromagnetics or applied physics.

  20. IDO Scheme for Accurate Computation of Seismic Waves I. Plane-Wave Response of a Vertically Heterogeneous Medium

    NASA Astrophysics Data System (ADS)

    Ohkawauchi, K.; Takenaka, H.

    2006-12-01

    We propose a new method for the calculation of seismic wave propagation using the interpolated differential operator (IDO, Aoki,1997) which is a numerical method for solving the partial differential equations and is based on a high accurate interpolation of the profile for the independent variables over a local area. It improves the accuracy of wave computation with high accuracy because the local interpolation can represent high order behavior of wave field between grid points. In addition, locality of this approach makes possible treatment of boundary conditions exactly. In this study, we address computation of plane-wave responses of vertically heterogeneous structure models. We then solve the elastodynamic equation for plane wave derived by Tanaka and Takenaka (2005). The equations to be solved in our method are not only velocity-stress equations but also the corresponding ones integrated over each cell between adjacent grid points. We use two staggered-grid systems which can be non-uniform, and then discretize the governing equations using a finite-difference scheme of second-order accurate in time, and the second-order Hermite interpolation in space. In this method, the second-order Hermite interpolation of particle velocity or stress is obtained from the values at the adjacent two grid points and the integration value at the cell between the grid points. The time marching of the original and integrated quantities are proceeded, and in the following time step the quantities are computed on the alternative grid system to that used in the current time step. In implementation of a free-surface boundary condition, all field quantities locate just on the free surface. Their computational accuracy is the same order as those in the other spatial domain. We also implement the interface condition in a similarly way to the free surface condition. We used some simple models to test the scheme. The results showed that the waveforms calculated by our method fit the

  1. A Simple and Accurate Analysis of Conductivity Loss in Millimeter-Wave Helical Slow-Wave Structures

    NASA Astrophysics Data System (ADS)

    Datta, S. K.; Kumar, Lalit; Basu, B. N.

    2009-04-01

    Electromagnetic field analysis of a helix slow-wave structure was carried out and a closed form expression was derived for the inductance per unit length of the transmission-line equivalent circuit of the structure, taking into account the actual helix tape dimensions and surface current on the helix over the actual metallic area of the tape. The expression of the inductance per unit length, thus obtained, was used for estimating the increment in the inductance per unit length caused due to penetration of the magnetic flux into the conducting surfaces following Wheeler’s incremental inductance rule, which was subsequently interpreted for the attenuation constant of the propagating structure. The analysis was computationally simple and accurate, and accrues the accuracy of 3D electromagnetic analysis by allowing the use of dispersion characteristics obtainable from any standard electromagnetic modeling. The approach was benchmarked against measurement for two practical structures, and excellent agreement was observed. The analysis was subsequently applied to demonstrate the effects of conductivity on the attenuation constant of a typical broadband millimeter-wave helical slow-wave structure with respect to helix materials and copper plating on the helix, surface finish of the helix, dielectric loading effect and effect of high temperature operation - a comparative study of various such aspects are covered.

  2. Validation of an Accurate Three-Dimensional Helical Slow-Wave Circuit Model

    NASA Technical Reports Server (NTRS)

    Kory, Carol L.

    1997-01-01

    The helical slow-wave circuit embodies a helical coil of rectangular tape supported in a metal barrel by dielectric support rods. Although the helix slow-wave circuit remains the mainstay of the traveling-wave tube (TWT) industry because of its exceptionally wide bandwidth, a full helical circuit, without significant dimensional approximations, has not been successfully modeled until now. Numerous attempts have been made to analyze the helical slow-wave circuit so that the performance could be accurately predicted without actually building it, but because of its complex geometry, many geometrical approximations became necessary rendering the previous models inaccurate. In the course of this research it has been demonstrated that using the simulation code, MAFIA, the helical structure can be modeled with actual tape width and thickness, dielectric support rod geometry and materials. To demonstrate the accuracy of the MAFIA model, the cold-test parameters including dispersion, on-axis interaction impedance and attenuation have been calculated for several helical TWT slow-wave circuits with a variety of support rod geometries including rectangular and T-shaped rods, as well as various support rod materials including isotropic, anisotropic and partially metal coated dielectrics. Compared with experimentally measured results, the agreement is excellent. With the accuracy of the MAFIA helical model validated, the code was used to investigate several conventional geometric approximations in an attempt to obtain the most computationally efficient model. Several simplifications were made to a standard model including replacing the helical tape with filaments, and replacing rectangular support rods with shapes conforming to the cylindrical coordinate system with effective permittivity. The approximate models are compared with the standard model in terms of cold-test characteristics and computational time. The model was also used to determine the sensitivity of various

  3. Fast and accurate inference on gravitational waves from precessing compact binaries

    NASA Astrophysics Data System (ADS)

    Smith, Rory; Field, Scott E.; Blackburn, Kent; Haster, Carl-Johan; Pürrer, Michael; Raymond, Vivien; Schmidt, Patricia

    2016-08-01

    Inferring astrophysical information from gravitational waves emitted by compact binaries is one of the key science goals of gravitational-wave astronomy. In order to reach the full scientific potential of gravitational-wave experiments, we require techniques to mitigate the cost of Bayesian inference, especially as gravitational-wave signal models and analyses become increasingly sophisticated and detailed. Reduced-order models (ROMs) of gravitational waveforms can significantly reduce the computational cost of inference by removing redundant computations. In this paper, we construct the first reduced-order models of gravitational-wave signals that include the effects of spin precession, inspiral, merger, and ringdown in compact object binaries and that are valid for component masses describing binary neutron star, binary black hole, and mixed binary systems. This work utilizes the waveform model known as "IMRPhenomPv2." Our ROM enables the use of a fast reduced-order quadrature (ROQ) integration rule which allows us to approximate Bayesian probability density functions at a greatly reduced computational cost. We find that the ROQ rule can be used to speed-up inference by factors as high as 300 without introducing systematic bias. This corresponds to a reduction in computational time from around half a year to half a day for the longest duration and lowest mass signals. The ROM and ROQ rules are available with the main inference library of the LIGO Scientific Collaboration, LALInference.

  4. Exponentially accurate approximations to piece-wise smooth periodic functions

    NASA Technical Reports Server (NTRS)

    Greer, James; Banerjee, Saheb

    1995-01-01

    A family of simple, periodic basis functions with 'built-in' discontinuities are introduced, and their properties are analyzed and discussed. Some of their potential usefulness is illustrated in conjunction with the Fourier series representations of functions with discontinuities. In particular, it is demonstrated how they can be used to construct a sequence of approximations which converges exponentially in the maximum norm to a piece-wise smooth function. The theory is illustrated with several examples and the results are discussed in the context of other sequences of functions which can be used to approximate discontinuous functions.

  5. Donor wave functions in Si gauged by STM images

    NASA Astrophysics Data System (ADS)

    Saraiva, A. L.; Salfi, J.; Bocquel, J.; Voisin, B.; Rogge, S.; Capaz, Rodrigo B.; Calderón, M. J.; Koiller, Belita

    2016-01-01

    The triumph of effective mass theory in describing the energy spectrum of dopants does not guarantee that the model wave functions will withstand an experimental test. Such wave functions have recently been probed by scanning tunneling spectroscopy, revealing localized patterns of resonantly enhanced tunneling currents. We show that the shape of the conducting splotches resembles a cut through Kohn-Luttinger (KL) hydrogenic envelopes, which modulate the interfering Bloch states of conduction electrons. All the nonmonotonic features of the current profile are consistent with the charge density fluctuations observed between successive {001 } atomic planes, including a counterintuitive reduction of the symmetry—a heritage of the lowered point group symmetry at these planes. A model-independent analysis of the diffraction figure constrains the value of the electron wave vector to k0=(0.82 ±0.03 ) (2 π /aSi) . Unlike prior measurements, averaged over a sizable density of electrons, this estimate is obtained directly from isolated electrons. We further investigate the model-specific anisotropy of the wave function envelope, related to the effective mass anisotropy. This anisotropy appears in the KL variational wave function envelope as the ratio between Bohr radii b /a . We demonstrate that the central-cell-corrected estimates for this ratio are encouragingly accurate, leading to the conclusion that the KL theory is a valid model not only for energies but for wave functions as well.

  6. Spatial wave functions of photon and electron

    SciTech Connect

    Khokhlov, D. L.

    2010-12-01

    The quantum mechanical model of the photon and electron is considered. The photon is conceived of as a particle moving with the speed of light which is accompanied by the wave function of the photon spreading out with an infinite speed. The wave function of the electron is introduced in terms of virtual photons tied to the electron. A description of electrostatic and magnetostatic interactions is given through the wave functions of electrons. The approach provides an explanation of the results of recent experiments measuring the speed of propagation of the bound magnetic field.

  7. Accurate estimators of correlation functions in Fourier space

    NASA Astrophysics Data System (ADS)

    Sefusatti, E.; Crocce, M.; Scoccimarro, R.; Couchman, H. M. P.

    2016-08-01

    Efficient estimators of Fourier-space statistics for large number of objects rely on fast Fourier transforms (FFTs), which are affected by aliasing from unresolved small-scale modes due to the finite FFT grid. Aliasing takes the form of a sum over images, each of them corresponding to the Fourier content displaced by increasing multiples of the sampling frequency of the grid. These spurious contributions limit the accuracy in the estimation of Fourier-space statistics, and are typically ameliorated by simultaneously increasing grid size and discarding high-frequency modes. This results in inefficient estimates for e.g. the power spectrum when desired systematic biases are well under per cent level. We show that using interlaced grids removes odd images, which include the dominant contribution to aliasing. In addition, we discuss the choice of interpolation kernel used to define density perturbations on the FFT grid and demonstrate that using higher order interpolation kernels than the standard Cloud-In-Cell algorithm results in significant reduction of the remaining images. We show that combining fourth-order interpolation with interlacing gives very accurate Fourier amplitudes and phases of density perturbations. This results in power spectrum and bispectrum estimates that have systematic biases below 0.01 per cent all the way to the Nyquist frequency of the grid, thus maximizing the use of unbiased Fourier coefficients for a given grid size and greatly reducing systematics for applications to large cosmological data sets.

  8. On single nucleon wave functions in nuclei

    SciTech Connect

    Talmi, Igal

    2011-05-06

    The strong and singular interaction between nucleons, makes the nuclear many body theory very complicated. Still, nuclei exhibit simple and regular features which are simply described by the shell model. Wave functions of individual nucleons may be considered just as model wave functions which bear little resemblance to the real ones. There is, however, experimental evidence for the reality of single nucleon wave functions. There is a simple method of constructing such wave functions for valence nucleons. It is shown that this method can be improved by considering the polarization of the core by the valence nucleon. This gives rise to some rearrangement energy which affects the single valence nucleon energy within the nucleus.

  9. Accurate Estimation of the Fine Layering Effect on the Wave Propagation in the Carbonate Rocks

    NASA Astrophysics Data System (ADS)

    Bouchaala, F.; Ali, M. Y.

    2014-12-01

    The attenuation caused to the seismic wave during its propagation can be mainly divided into two parts, the scattering and the intrinsic attenuation. The scattering is an elastic redistribution of the energy due to the medium heterogeneities. However the intrinsic attenuation is an inelastic phenomenon, mainly due to the fluid-grain friction during the wave passage. The intrinsic attenuation is directly related to the physical characteristics of the medium, so this parameter is very can be used for media characterization and fluid detection, which is beneficial for the oil and gas industry. The intrinsic attenuation is estimated by subtracting the scattering from the total attenuation, therefore the accuracy of the intrinsic attenuation is directly dependent on the accuracy of the total attenuation and the scattering. The total attenuation can be estimated from the recorded waves, by using in-situ methods as the spectral ratio and frequency shift methods. The scattering is estimated by assuming the heterogeneities as a succession of stacked layers, each layer is characterized by a single density and velocity. The accuracy of the scattering is strongly dependent on the layer thicknesses, especially in the case of the media composed of carbonate rocks, such media are known for their strong heterogeneity. Previous studies gave some assumptions for the choice of the layer thickness, but they showed some limitations especially in the case of carbonate rocks. In this study we established a relationship between the layer thicknesses and the frequency of the propagation, after certain mathematical development of the Generalized O'Doherty-Anstey formula. We validated this relationship through some synthetic tests and real data provided from a VSP carried out over an onshore oilfield in the emirate of Abu Dhabi in the United Arab Emirates, primarily composed of carbonate rocks. The results showed the utility of our relationship for an accurate estimation of the scattering

  10. The geometry of electron wave functions

    SciTech Connect

    Aminov, Yurii A

    2013-02-28

    To each wave function we assign a codimension-two submanifold in Euclidean space. We study the case of the wave function of a single electron in the hydrogen atom or other hydrogen-type atoms with quantum numbers n, l, m in detail. We prove theorems describing the behaviour of the scalar and sectional curvature of the constructed submanifold, depending on the quantum numbers. We also consider the external geometry of the submanifold. Bibliography: 9 titles.

  11. Weak measurement and Bohmian conditional wave functions

    SciTech Connect

    Norsen, Travis; Struyve, Ward

    2014-11-15

    It was recently pointed out and demonstrated experimentally by Lundeen et al. that the wave function of a particle (more precisely, the wave function possessed by each member of an ensemble of identically-prepared particles) can be “directly measured” using weak measurement. Here it is shown that if this same technique is applied, with appropriate post-selection, to one particle from a perhaps entangled multi-particle system, the result is precisely the so-called “conditional wave function” of Bohmian mechanics. Thus, a plausibly operationalist method for defining the wave function of a quantum mechanical sub-system corresponds to the natural definition of a sub-system wave function which Bohmian mechanics uniquely makes possible. Similarly, a weak-measurement-based procedure for directly measuring a sub-system’s density matrix should yield, under appropriate circumstances, the Bohmian “conditional density matrix” as opposed to the standard reduced density matrix. Experimental arrangements to demonstrate this behavior–and also thereby reveal the non-local dependence of sub-system state functions on distant interventions–are suggested and discussed. - Highlights: • We study a “direct measurement” protocol for wave functions and density matrices. • Weakly measured states of entangled particles correspond to Bohmian conditional states. • Novel method of observing quantum non-locality is proposed.

  12. The Wave Function and Quantum Reality

    SciTech Connect

    Gao Shan

    2011-03-28

    We investigate the meaning of the wave function by analyzing the mass and charge density distributions of a quantum system. According to protective measurement, a charged quantum system has effective mass and charge density distributing in space, proportional to the square of the absolute value of its wave function. In a realistic interpretation, the wave function of a quantum system can be taken as a description of either a physical field or the ergodic motion of a particle. The essential difference between a field and the ergodic motion of a particle lies in the property of simultaneity; a field exists throughout space simultaneously, whereas the ergodic motion of a particle exists throughout space in a time-divided way. If the wave function is a physical field, then the mass and charge density will be distributed in space simultaneously for a charged quantum system, and thus there will exist gravitational and electrostatic self-interactions of its wave function. This not only violates the superposition principle of quantum mechanics but also contradicts experimental observations. Thus the wave function cannot be a description of a physical field but be a description of the ergodic motion of a particle. For the later there is only a localized particle with mass and charge at every instant, and thus there will not exist any self-interaction for the wave function. It is further argued that the classical ergodic models, which assume continuous motion of particles, cannot be consistent with quantum mechanics. Based on the negative result, we suggest that the wave function is a description of the quantum motion of particles, which is random and discontinuous in nature. On this interpretation, the square of the absolute value of the wave function not only gives the probability of the particle being found in certain locations, but also gives the probability of the particle being there. The suggested new interpretation of the wave function provides a natural realistic

  13. Accurate Time-Dependent Traveling-Wave Tube Model Developed for Computational Bit-Error-Rate Testing

    NASA Technical Reports Server (NTRS)

    Kory, Carol L.

    2001-01-01

    The phenomenal growth of the satellite communications industry has created a large demand for traveling-wave tubes (TWT's) operating with unprecedented specifications requiring the design and production of many novel devices in record time. To achieve this, the TWT industry heavily relies on computational modeling. However, the TWT industry's computational modeling capabilities need to be improved because there are often discrepancies between measured TWT data and that predicted by conventional two-dimensional helical TWT interaction codes. This limits the analysis and design of novel devices or TWT's with parameters differing from what is conventionally manufactured. In addition, the inaccuracy of current computational tools limits achievable TWT performance because optimized designs require highly accurate models. To address these concerns, a fully three-dimensional, time-dependent, helical TWT interaction model was developed using the electromagnetic particle-in-cell code MAFIA (Solution of MAxwell's equations by the Finite-Integration-Algorithm). The model includes a short section of helical slow-wave circuit with excitation fed by radiofrequency input/output couplers, and an electron beam contained by periodic permanent magnet focusing. A cutaway view of several turns of the three-dimensional helical slow-wave circuit with input/output couplers is shown. This has been shown to be more accurate than conventionally used two-dimensional models. The growth of the communications industry has also imposed a demand for increased data rates for the transmission of large volumes of data. To achieve increased data rates, complex modulation and multiple access techniques are employed requiring minimum distortion of the signal as it is passed through the TWT. Thus, intersymbol interference (ISI) becomes a major consideration, as well as suspected causes such as reflections within the TWT. To experimentally investigate effects of the physical TWT on ISI would be

  14. Functional methods for waves in random media

    NASA Technical Reports Server (NTRS)

    Chow, P. L.

    1981-01-01

    Some basic ideas in functional methods for waves in random media are illustrated through a simple random differential equation. These methods are then generalized to solve certain random parabolic equations via an exponential representation given by the Feynman-Kac formula. It is shown that these functional methods are applicable to a number of problems in random wave propagation. They include the forward-scattering approximation in Gaussian white-noise media; the solution of the optical beam propagation problem by a phase-integral method; the high-frequency scattering by bounded random media; and a derivation of approximate moment equations from the functional integral representation.

  15. Functional methods for waves in random media

    NASA Technical Reports Server (NTRS)

    Chow, P. L.

    1981-01-01

    Some basic ideas in functional methods for waves in random media are illustrated through a simple random differential equation. These methods are then generalized to solve certain random parabolic equations via an exponential representation given by the Feynman-Kac formula. It is shown that these functional methods are applicable to a number of problems in random wave propagation. They include the forward-scattering approximation in Gaussian white-noise media; the solution of the optical beam propagation problem by a phase-integral method; the high-frequency scattering by bounded random media, and a derivation of approximate moment equations from the functional integral representation.

  16. Swell-Dissipation Function for Wave Models

    NASA Astrophysics Data System (ADS)

    Babanin, A.

    2012-04-01

    In the paper, we will investigate swell attenuation due to production of turbulence by the wave orbital motion. Theoreticaly, potential waves cannot generate the vortex motion, but the scale considerations indicate that if the steepness of waves is not too small, the Reynolds number can exceed the critical values. This means that in presence of initial non-potential disturbances the orbital velocities can generate the vortex motion and turbulence. This problem was investigated by laboratory means, numerical simulations and field observations. As a sink of wave energy, such dissipation is small in presence of wave breaking, but is essential for swell. Swell prediction by spectral wave models is often poor, but is important for offshore and maritime industry, and across a broad range of oceanographic and air-sea interaction applications. Based on the research of wave-induced turbulence, new swell-dissipation function is proposed. It agrees well with satellite observations of long-distance swell propagation and has been employed and tested in spectral wave models.

  17. Significance of accurate diffraction corrections for the second harmonic wave in determining the acoustic nonlinearity parameter

    SciTech Connect

    Jeong, Hyunjo; Zhang, Shuzeng; Li, Xiongbing; Barnard, Dan

    2015-09-15

    The accurate measurement of acoustic nonlinearity parameter β for fluids or solids generally requires making corrections for diffraction effects due to finite size geometry of transmitter and receiver. These effects are well known in linear acoustics, while those for second harmonic waves have not been well addressed and therefore not properly considered in previous studies. In this work, we explicitly define the attenuation and diffraction corrections using the multi-Gaussian beam (MGB) equations which were developed from the quasilinear solutions of the KZK equation. The effects of making these corrections are examined through the simulation of β determination in water. Diffraction corrections are found to have more significant effects than attenuation corrections, and the β values of water can be estimated experimentally with less than 5% errors when the exact second harmonic diffraction corrections are used together with the negligible attenuation correction effects on the basis of linear frequency dependence between attenuation coefficients, α{sub 2} ≃ 2α{sub 1}.

  18. Compression algorithm for multideterminant wave functions.

    PubMed

    Weerasinghe, Gihan L; Ríos, Pablo López; Needs, Richard J

    2014-02-01

    A compression algorithm is introduced for multideterminant wave functions which can greatly reduce the number of determinants that need to be evaluated in quantum Monte Carlo calculations. We have devised an algorithm with three levels of compression, the least costly of which yields excellent results in polynomial time. We demonstrate the usefulness of the compression algorithm for evaluating multideterminant wave functions in quantum Monte Carlo calculations, whose computational cost is reduced by factors of between about 2 and over 25 for the examples studied. We have found evidence of sublinear scaling of quantum Monte Carlo calculations with the number of determinants when the compression algorithm is used.

  19. Spontaneous symmetry breaking in correlated wave functions

    NASA Astrophysics Data System (ADS)

    Kaneko, Ryui; Tocchio, Luca F.; Valenti, Roser; Becca, Federico; Gros, Claudius

    We show that Jastrow-Slater wave functions, in which a density-density Jastrow factor is applied onto an uncorrelated fermionic state, may possess long-range order even when all symmetries are preserved in the wave function. This fact is mainly related to the presence of a sufficiently strong Jastrow term (also including the case of full Gutzwiller projection, suitable for describing spin models). Selected examples are reported, including the spawning of Néel order and dimerization in spin systems, and the stabilization of density and orbital order in itinerant electronic systems

  20. Spontaneous symmetry breaking in correlated wave functions

    NASA Astrophysics Data System (ADS)

    Kaneko, Ryui; Tocchio, Luca F.; Valentí, Roser; Becca, Federico; Gros, Claudius

    2016-03-01

    We show that Jastrow-Slater wave functions, in which a density-density Jastrow factor is applied onto an uncorrelated fermionic state, may possess long-range order even when all symmetries are preserved in the wave function. This fact is mainly related to the presence of a sufficiently strong Jastrow term (also including the case of full Gutzwiller projection, suitable for describing spin models). Selected examples are reported, including the spawning of Néel order and dimerization in spin systems, and the stabilization of charge and orbital order in itinerant electronic systems.

  1. Constructibility of the Universal Wave Function

    NASA Astrophysics Data System (ADS)

    Bolotin, Arkady

    2016-05-01

    This paper focuses on a constructive treatment of the mathematical formalism of quantum theory and a possible role of constructivist philosophy in resolving the foundational problems of quantum mechanics, particularly, the controversy over the meaning of the wave function of the universe. As it is demonstrated in the paper, unless the number of the universe's degrees of freedom is fundamentally upper bounded (owing to some unknown physical laws) or hypercomputation is physically realizable, the universal wave function is a non-constructive entity in the sense of constructive recursive mathematics. This means that even if such a function might exist, basic mathematical operations on it would be undefinable and subsequently the only content one would be able to deduce from this function would be pure symbolical.

  2. Constructibility of the Universal Wave Function

    NASA Astrophysics Data System (ADS)

    Bolotin, Arkady

    2016-10-01

    This paper focuses on a constructive treatment of the mathematical formalism of quantum theory and a possible role of constructivist philosophy in resolving the foundational problems of quantum mechanics, particularly, the controversy over the meaning of the wave function of the universe. As it is demonstrated in the paper, unless the number of the universe's degrees of freedom is fundamentally upper bounded (owing to some unknown physical laws) or hypercomputation is physically realizable, the universal wave function is a non-constructive entity in the sense of constructive recursive mathematics. This means that even if such a function might exist, basic mathematical operations on it would be undefinable and subsequently the only content one would be able to deduce from this function would be pure symbolical.

  3. A coupled phase-field and volume-of-fluid method for accurate representation of limiting water wave deformation

    NASA Astrophysics Data System (ADS)

    Liu, Yu; Yu, Xiping

    2016-09-01

    A coupled phase-field and volume-of-fluid method is developed to study the sensitive behavior of water waves during breaking. The THINC model is employed to solve the volume-of-fluid function over the entire domain covered by a relatively coarse grid while the phase-field model based on Allen-Cahn equation is applied over the fine grid. A special algorithm that takes into account the sharpness of the diffuse-interface is introduced to correlate the order parameter obtained on the fine grid and the volume-of-fluid function obtained on the coarse grid. The coupled model is then applied to the study of water waves generated by moving pressures on the free surface. The deformation process of the wave crest during the initial stage of breaking is discussed in details. It is shown that there is a significant variation of the free nappe developed at the front side of the wave crest as the wave steepness differs. It is of a plunging type at large wave steepness while of a spilling type at small wave steepness. The numerical results also indicate that breaking occurs later and the duration of breaking is shorter for waves of smaller steepness and vice versa. Neglecting the capillary effect leads to wave breaking with a sharper nappe and a more dynamic plunging process. The surface tension also has an effect to prevent the formation of a free nappe at the front side of the wave crest in some cases.

  4. Elastic Waves Green Functions For Stratified Medium

    NASA Astrophysics Data System (ADS)

    Albuquerque, E. L.; Ferreira, E. C.; Mauriz, P. W.

    Multiple scattering analysis of elastic waves propagating in a stratified medium is a powerful method to model seismic reflection signals, widely used in the exploration for oil and gas reservoirs. Reflection imaging and inversion method derive their exis- tence from the presence of singularities in the Earth's material properties that support the waves. Considering a Green's function formalism based on the {it frequency distri- bution} of the elastic wave spectra, we study their propagation within a model in which the Earth is treated as a stratified medium. The calculations are based on the linear response function approach, which is very convenient to deal with this kind of prob- lem. Both the displacement ({it space}) and the wavevector ({it space-time}) Green's functions are determined. A damping term gamma is included in a phenomenolog- ical way into the wavevector expression. In order to examine the waves' excitation, we also determine, by using the fluctuation-dissipation theorem, their power spectra, which have many interesting properties.

  5. Millimeter-wave interferometry: an attractive technique for fast and accurate sensing of civil and mechanical structures

    NASA Astrophysics Data System (ADS)

    Kim, Seoktae; Nguyen, Cam

    2014-04-01

    This paper discusses the RF interferometry at millimeter-wave frequencies for sensing applications and reports the development of a millimeter-wave interferometric sensor operating around 35 GHz. The sensor is completely realized using microwave integrated circuits (MICs) and microwave monolithic integrated circuits (MMICs). It has been used for various sensing including displacement and velocity measurement. The sensor achieves a resolution and maximum error of only 10 μm and 27 μm, respectively, for displacement sensing and can measure velocity as low as 27.7 mm/s with a resolution about 2.7mm/s. Quick response and accurate sensing, as demonstrated by the developed millimeter-wave interferometric sensor, make the millimeter-wave interferometry attractive for sensing of various civil and mechanical structures.

  6. Wave function microscopy of quasibound atomic states.

    PubMed

    Cohen, S; Harb, M M; Ollagnier, A; Robicheaux, F; Vrakking, M J J; Barillot, T; Lépine, F; Bordas, C

    2013-05-01

    In the 1980s Demkov, Kondratovich, and Ostrovsky and Kondratovich and Ostrovsky proposed an experiment based on the projection of slow electrons emitted by a photoionized atom onto a position-sensitive detector. In the case of resonant excitation, they predicted that the spatial electron distribution on the detector should represent nothing else but a magnified image of the projection of a quasibound electronic state. By exciting lithium atoms in the presence of a static electric field, we present in this Letter the first experimental photoionization wave function microscopy images where signatures of quasibound states are evident. Characteristic resonant features, such as (i) the abrupt change of the number of wave function nodes across a resonance and (ii) the broadening of the outer ring of the image (associated with tunneling ionization), are observed and interpreted via wave packet propagation simulations and recently proposed resonance tunneling mechanisms. The electron spatial distribution measured by our microscope is a direct macroscopic image of the projection of the microscopic squared modulus of the electron wave that is quasibound to the atom and constitutes the first experimental realization of the experiment proposed 30 years ago. PMID:23683194

  7. Semiclassical wave functions for open quantum billiards.

    PubMed

    Lackner, Fabian; Březinová, Iva; Burgdörfer, Joachim; Libisch, Florian

    2013-08-01

    We present a semiclassical approximation to the scattering wave function Ψ(r,k) for an open quantum billiard, which is based on the reconstruction of the Feynman path integral. We demonstrate its remarkable numerical accuracy for the open rectangular billiard and show that the convergence of the semiclassical wave function to the full quantum state is controlled by the mean path length or equivalently the dwell time for a given scattering state. In the numerical implementation a cutoff length in the maximum path length or, equivalently, a maximum dwell time τ(max) included implies a finite energy resolution ΔE~τ(max)(-1). Possible applications include leaky billiards and systems with decoherence present. PMID:24032910

  8. Development of a Godunov-type model for the accurate simulation of dispersion dominated waves

    NASA Astrophysics Data System (ADS)

    Bradford, Scott F.

    2016-10-01

    A new numerical model based on the Navier-Stokes equations is presented for the simulation of dispersion dominated waves. The equations are solved by splitting the pressure into hydrostatic and non-hydrostatic components. The Godunov approach is utilized to solve the hydrostatic flow equations and the resulting velocity field is then corrected to be divergence free. Alternative techniques for the time integration of the non-hydrostatic pressure gradients are presented and investigated in order to improve the accuracy of dispersion dominated wave simulations. Numerical predictions are compared with analytical solutions and experimental data for test cases involving standing, shoaling, refracting, and breaking waves.

  9. A hybrid genetic algorithm-extreme learning machine approach for accurate significant wave height reconstruction

    NASA Astrophysics Data System (ADS)

    Alexandre, E.; Cuadra, L.; Nieto-Borge, J. C.; Candil-García, G.; del Pino, M.; Salcedo-Sanz, S.

    2015-08-01

    Wave parameters computed from time series measured by buoys (significant wave height Hs, mean wave period, etc.) play a key role in coastal engineering and in the design and operation of wave energy converters. Storms or navigation accidents can make measuring buoys break down, leading to missing data gaps. In this paper we tackle the problem of locally reconstructing Hs at out-of-operation buoys by using wave parameters from nearby buoys, based on the spatial correlation among values at neighboring buoy locations. The novelty of our approach for its potential application to problems in coastal engineering is twofold. On one hand, we propose a genetic algorithm hybridized with an extreme learning machine that selects, among the available wave parameters from the nearby buoys, a subset FnSP with nSP parameters that minimizes the Hs reconstruction error. On the other hand, we evaluate to what extent the selected parameters in subset FnSP are good enough in assisting other machine learning (ML) regressors (extreme learning machines, support vector machines and gaussian process regression) to reconstruct Hs. The results show that all the ML method explored achieve a good Hs reconstruction in the two different locations studied (Caribbean Sea and West Atlantic).

  10. General Forms of Wave Functions for Dipositronium, Ps2

    NASA Technical Reports Server (NTRS)

    Schrader, D.M.

    2007-01-01

    The consequences of particle interchange symmetry for the structure of wave functions of the states of dipositronium was recently discussed by the author [I]. In the present work, the methodology is simply explained, and the wave functions are explicitly given.

  11. Accurate Semilocal Density Functional for Condensed-Matter Physics and Quantum Chemistry

    NASA Astrophysics Data System (ADS)

    Tao, Jianmin; Mo, Yuxiang

    2016-08-01

    Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or by both. However, accurate modeling of the conventional exchange hole presents a great challenge, due to the delocalization of the hole. Making use of the property that the hole can be made localized under a general coordinate transformation, here we derive an exchange hole from the density matrix expansion, while the correlation part is obtained by imposing the low-density limit constraint. From the hole, a semilocal exchange-correlation functional is calculated. Our comprehensive test shows that this functional can achieve remarkable accuracy for diverse properties of molecules, solids, and solid surfaces, substantially improving upon the nonempirical functionals proposed in recent years. Accurate semilocal functionals based on their associated holes are physically appealing and practically useful for developing nonlocal functionals.

  12. Accurate Semilocal Density Functional for Condensed-Matter Physics and Quantum Chemistry.

    PubMed

    Tao, Jianmin; Mo, Yuxiang

    2016-08-12

    Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or by both. However, accurate modeling of the conventional exchange hole presents a great challenge, due to the delocalization of the hole. Making use of the property that the hole can be made localized under a general coordinate transformation, here we derive an exchange hole from the density matrix expansion, while the correlation part is obtained by imposing the low-density limit constraint. From the hole, a semilocal exchange-correlation functional is calculated. Our comprehensive test shows that this functional can achieve remarkable accuracy for diverse properties of molecules, solids, and solid surfaces, substantially improving upon the nonempirical functionals proposed in recent years. Accurate semilocal functionals based on their associated holes are physically appealing and practically useful for developing nonlocal functionals.

  13. Accurate Semilocal Density Functional for Condensed-Matter Physics and Quantum Chemistry.

    PubMed

    Tao, Jianmin; Mo, Yuxiang

    2016-08-12

    Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or by both. However, accurate modeling of the conventional exchange hole presents a great challenge, due to the delocalization of the hole. Making use of the property that the hole can be made localized under a general coordinate transformation, here we derive an exchange hole from the density matrix expansion, while the correlation part is obtained by imposing the low-density limit constraint. From the hole, a semilocal exchange-correlation functional is calculated. Our comprehensive test shows that this functional can achieve remarkable accuracy for diverse properties of molecules, solids, and solid surfaces, substantially improving upon the nonempirical functionals proposed in recent years. Accurate semilocal functionals based on their associated holes are physically appealing and practically useful for developing nonlocal functionals. PMID:27563956

  14. Accurate FDTD modelling for dispersive media using rational function and particle swarm optimisation

    NASA Astrophysics Data System (ADS)

    Chung, Haejun; Ha, Sang-Gyu; Choi, Jaehoon; Jung, Kyung-Young

    2015-07-01

    This article presents an accurate finite-difference time domain (FDTD) dispersive modelling suitable for complex dispersive media. A quadratic complex rational function (QCRF) is used to characterise their dispersive relations. To obtain accurate coefficients of QCRF, in this work, we use an analytical approach and a particle swarm optimisation (PSO) simultaneously. In specific, an analytical approach is used to obtain the QCRF matrix-solving equation and PSO is applied to adjust a weighting function of this equation. Numerical examples are used to illustrate the validity of the proposed FDTD dispersion model.

  15. Covariance Constraints for Light Front Wave Functions

    NASA Astrophysics Data System (ADS)

    Müller, D.

    2016-06-01

    Light front wave functions (LFWFs) are often utilized to model parton distributions and form factors where their transverse and longitudinal momenta are tied to each other in some manner that is often guided by convenience. On the other hand, the cross talk of transverse and longitudinal momenta is governed by Poincaré symmetry and thus popular LFWF models are often not usable to model more intricate quantities such as generalized parton distributions. In this contribution a closer look to this issue is given and it is shown how to overcome the issue for two-body LFWFs.

  16. More accurate fitting of {sup 125}I and {sup 103}Pd radial dose functions

    SciTech Connect

    Taylor, R. E. P.; Rogers, D. W. O.

    2008-09-15

    In this study an improved functional form for fitting the radial dose functions, g(r), of {sup 125}I and {sup 103}Pd brachytherapy seeds is presented. The new function is capable of accurately fitting radial dose functions over ranges as large as 0.05 cm{<=}r{<=}10 cm for {sup 125}I seeds and 0.10 cm{<=}r{<=}10 cm for {sup 103}Pd seeds. The average discrepancies between fit and calculated data are less than 0.5% over the full range of fit and maximum discrepancies are 2% or less. The fitting function is also capable of accounting for the sharp increase in g(r) (upturn) seen for some sources for r<0.1 cm. This upturn has previously been attributed to the breakdown of the approximation of the sources as a line, however, in this study we demonstrate that another contributing factor is the 4.5 keV characteristic x-rays emitted from the Ti seed casing. Radial dose functions are calculated for 18 {sup 125}I seeds and 9 {sup 103}Pd seeds using the EGSnrc Monte Carlo user-code BrachyDose. Fitting coefficients of the new function are tabulated for all 27 seeds. Extrapolation characteristics of the function are also investigated. The new functional form is an improvement over currently used fitting functions with its main strength being the ability to accurately fit the rapidly varying radial dose function at small distances. The new function is an excellent candidate for fitting the radial dose function of all {sup 103}Pd and {sup 125}I brachytherapy seeds and will increase the accuracy of dose distributions calculated around brachytherapy seeds using the TG-43 protocol over a wider range of data. More accurate values of g(r) for r<0.5 cm may be particularly important in the treatment of ocular melanoma.

  17. A More Accurate and Efficient Technique Developed for Using Computational Methods to Obtain Helical Traveling-Wave Tube Interaction Impedance

    NASA Technical Reports Server (NTRS)

    Kory, Carol L.

    1999-01-01

    The phenomenal growth of commercial communications has created a great demand for traveling-wave tube (TWT) amplifiers. Although the helix slow-wave circuit remains the mainstay of the TWT industry because of its exceptionally wide bandwidth, until recently it has been impossible to accurately analyze a helical TWT using its exact dimensions because of the complexity of its geometrical structure. For the first time, an accurate three-dimensional helical model was developed that allows accurate prediction of TWT cold-test characteristics including operating frequency, interaction impedance, and attenuation. This computational model, which was developed at the NASA Lewis Research Center, allows TWT designers to obtain a more accurate value of interaction impedance than is possible using experimental methods. Obtaining helical slow-wave circuit interaction impedance is an important part of the design process for a TWT because it is related to the gain and efficiency of the tube. This impedance cannot be measured directly; thus, conventional methods involve perturbing a helical circuit with a cylindrical dielectric rod placed on the central axis of the circuit and obtaining the difference in resonant frequency between the perturbed and unperturbed circuits. A mathematical relationship has been derived between this frequency difference and the interaction impedance (ref. 1). However, because of the complex configuration of the helical circuit, deriving this relationship involves several approximations. In addition, this experimental procedure is time-consuming and expensive, but until recently it was widely accepted as the most accurate means of determining interaction impedance. The advent of an accurate three-dimensional helical circuit model (ref. 2) made it possible for Lewis researchers to fully investigate standard approximations made in deriving the relationship between measured perturbation data and interaction impedance. The most prominent approximations made

  18. Woods: A fast and accurate functional annotator and classifier of genomic and metagenomic sequences.

    PubMed

    Sharma, Ashok K; Gupta, Ankit; Kumar, Sanjiv; Dhakan, Darshan B; Sharma, Vineet K

    2015-07-01

    Functional annotation of the gigantic metagenomic data is one of the major time-consuming and computationally demanding tasks, which is currently a bottleneck for the efficient analysis. The commonly used homology-based methods to functionally annotate and classify proteins are extremely slow. Therefore, to achieve faster and accurate functional annotation, we have developed an orthology-based functional classifier 'Woods' by using a combination of machine learning and similarity-based approaches. Woods displayed a precision of 98.79% on independent genomic dataset, 96.66% on simulated metagenomic dataset and >97% on two real metagenomic datasets. In addition, it performed >87 times faster than BLAST on the two real metagenomic datasets. Woods can be used as a highly efficient and accurate classifier with high-throughput capability which facilitates its usability on large metagenomic datasets. PMID:25863333

  19. Dielectric-dependent Density Functionals for Accurate Electronic Structure Calculations of Molecules and Solids

    NASA Astrophysics Data System (ADS)

    Skone, Jonathan; Govoni, Marco; Galli, Giulia

    Dielectric-dependent hybrid [DDH] functionals have recently been shown to yield highly accurate energy gaps and dielectric constants for a wide variety of solids, at a computational cost considerably less than standard GW calculations. The fraction of exact exchange included in the definition of DDH functionals depends (self-consistently) on the dielectric constant of the material. In the present talk we introduce a range-separated (RS) version of DDH functionals where short and long-range components are matched using material dependent, non-empirical parameters. Comparing with state of the art GW calculations and experiment, we show that such RS hybrids yield accurate electronic properties of both molecules and solids, including energy gaps, photoelectron spectra and absolute ionization potentials. This work was supported by NSF-CCI Grant Number NSF-CHE-0802907 and DOE-BES.

  20. Structure of Ground state Wave Functions for the Fractional Quantum Hall Effect: A Variational Approach

    NASA Astrophysics Data System (ADS)

    Mukherjee, Sutirtha; Mandal, Sudhansu

    The internal structure and topology of the ground states for fractional quantum Hall effect (FQHE) are determined by the relative angular momenta between all the possible pairs of electrons. Laughlin wave function is the only known microscopic wave function for which these relative angular momenta are homogeneous (same) for any pair of electrons and depend solely on the filling factor. Without invoking any microscopic theory, considering only the relationship between number of flux quanta and particles in spherical geometry, and allowing the possibility of inhomogeneous (different) relative angular momenta between any two electrons, we develop a general method for determining a closed-form ground state wave function for any incompressible FQHE state. Our procedure provides variationally obtained very accurate wave functions, yet having simpler structure compared to any other known complex microscopic wave functions for the FQHE states. This method, thus, has potential in predicting a very accurate ground state wave function for the puzzling states such as the state at filling fraction 5/2. We acknowledge support from Department of Science and Technology, India.

  1. Adiabatic corrections to density functional theory energies and wave functions.

    PubMed

    Mohallem, José R; Coura, Thiago de O; Diniz, Leonardo G; de Castro, Gustavo; Assafrão, Denise; Heine, Thomas

    2008-09-25

    The adiabatic finite-nuclear-mass-correction (FNMC) to the electronic energies and wave functions of atoms and molecules is formulated for density-functional theory and implemented in the deMon code. The approach is tested for a series of local and gradient corrected density functionals, using MP2 results and diagonal-Born-Oppenheimer corrections from the literature for comparison. In the evaluation of absolute energy corrections of nonorganic molecules the LDA PZ81 functional works surprisingly better than the others. For organic molecules the GGA BLYP functional has the best performance. FNMC with GGA functionals, mainly BLYP, show a good performance in the evaluation of relative corrections, except for nonorganic molecules containing H atoms. The PW86 functional stands out with the best evaluation of the barrier of linearity of H2O and the isotopic dipole moment of HDO. In general, DFT functionals display an accuracy superior than the common belief and because the corrections are based on a change of the electronic kinetic energy they are here ranked in a new appropriate way. The approach is applied to obtain the adiabatic correction for full atomization of alcanes C(n)H(2n+2), n = 4-10. The barrier of 1 mHartree is approached for adiabatic corrections, justifying its insertion into DFT. PMID:18537228

  2. String wave function across a Kasner singularity

    SciTech Connect

    Copeland, Edmund J.; Niz, Gustavo; Turok, Neil

    2010-06-15

    A collision of orbifold planes in 11 dimensions has been proposed as an explanation of the hot big bang. When the two planes are close to each other, the winding membranes become the lightest modes of the theory, and can be effectively described in terms of fundamental strings in a ten-dimensional background. Near the brane collision, the 11-dimensional metric is a Euclidean space times a 1+1-dimensional Milne universe. However, one may expect small perturbations to lead into a more general Kasner background. In this paper we extend the previous classical analysis of winding membranes to Kasner backgrounds, and using the Hamiltonian equations, solve for the wave function of loops with circular symmetry. The evolution across the singularity is regular, and explained in terms of the excitement of higher oscillation modes. We also show there is finite particle production and unitarity is preserved.

  3. Intercellular Ca2+ Waves: Mechanisms and Function

    PubMed Central

    Sanderson, Michael J.

    2012-01-01

    Intercellular calcium (Ca2+) waves (ICWs) represent the propagation of increases in intracellular Ca2+ through a syncytium of cells and appear to be a fundamental mechanism for coordinating multicellular responses. ICWs occur in a wide diversity of cells and have been extensively studied in vitro. More recent studies focus on ICWs in vivo. ICWs are triggered by a variety of stimuli and involve the release of Ca2+ from internal stores. The propagation of ICWs predominately involves cell communication with internal messengers moving via gap junctions or extracellular messengers mediating paracrine signaling. ICWs appear to be important in both normal physiology as well as pathophysiological processes in a variety of organs and tissues including brain, liver, retina, cochlea, and vascular tissue. We review here the mechanisms of initiation and propagation of ICWs, the key intra- and extracellular messengers (inositol 1,4,5-trisphosphate and ATP) mediating ICWs, and the proposed physiological functions of ICWs. PMID:22811430

  4. Hadron Wave Functions from Lattice QCD

    NASA Astrophysics Data System (ADS)

    Braun, V. M.

    2016-08-01

    I give a brief account of the status and perspectives of lattice calculations of the light-front wave functions at small transverse separations, usually referred to as hadron distribution amplitudes (DAs). The existing calculations indicate that the corrections to the asymptotic form of such distributions at large scales are rather small as compared to earlier model estimates. Lattice calculations also suggest an alternating pattern of such corrections for the nucleon resonances with increasing mass. Several recent results are discussed, including precise determination of the second moment of the pion DA, leading-twist DAs of the nucleon and N^*(1535) , and the first calculation of the flavor-symmetry breaking corrections in the DAs of the baryon octet.

  5. Computer network defense through radial wave functions

    NASA Astrophysics Data System (ADS)

    Malloy, Ian J.

    The purpose of this research is to synthesize basic and fundamental findings in quantum computing, as applied to the attack and defense of conventional computer networks. The concept focuses on uses of radio waves as a shield for, and attack against traditional computers. A logic bomb is analogous to a landmine in a computer network, and if one was to implement it as non-trivial mitigation, it will aid computer network defense. As has been seen in kinetic warfare, the use of landmines has been devastating to geopolitical regions in that they are severely difficult for a civilian to avoid triggering given the unknown position of a landmine. Thus, the importance of understanding a logic bomb is relevant and has corollaries to quantum mechanics as well. The research synthesizes quantum logic phase shifts in certain respects using the Dynamic Data Exchange protocol in software written for this work, as well as a C-NOT gate applied to a virtual quantum circuit environment by implementing a Quantum Fourier Transform. The research focus applies the principles of coherence and entanglement from quantum physics, the concept of expert systems in artificial intelligence, principles of prime number based cryptography with trapdoor functions, and modeling radio wave propagation against an event from unknown parameters. This comes as a program relying on the artificial intelligence concept of an expert system in conjunction with trigger events for a trapdoor function relying on infinite recursion, as well as system mechanics for elliptic curve cryptography along orbital angular momenta. Here trapdoor both denotes the form of cipher, as well as the implied relationship to logic bombs.

  6. Multiconfiguration Pair-Density Functional Theory Is as Accurate as CASPT2 for Electronic Excitation.

    PubMed

    Hoyer, Chad E; Ghosh, Soumen; Truhlar, Donald G; Gagliardi, Laura

    2016-02-01

    A correct description of electronically excited states is critical to the interpretation of visible-ultraviolet spectra, photochemical reactions, and excited-state charge-transfer processes in chemical systems. We have recently proposed a theory called multiconfiguration pair-density functional theory (MC-PDFT), which is based on a combination of multiconfiguration wave function theory and a new kind of density functional called an on-top density functional. Here, we show that MC-PDFT with a first-generation on-top density functional performs as well as CASPT2 for an organic chemistry database including valence, Rydberg, and charge-transfer excitations. The results are very encouraging for practical applications. PMID:26794241

  7. Accurate and efficient modeling of global seismic wave propagation for an attenuative Earth model including the center

    NASA Astrophysics Data System (ADS)

    Toyokuni, Genti; Takenaka, Hiroshi

    2012-06-01

    We propose a method for modeling global seismic wave propagation through an attenuative Earth model including the center. This method enables accurate and efficient computations since it is based on the 2.5-D approach, which solves wave equations only on a 2-D cross section of the whole Earth and can correctly model 3-D geometrical spreading. We extend a numerical scheme for the elastic waves in spherical coordinates using the finite-difference method (FDM), to solve the viscoelastodynamic equation. For computation of realistic seismic wave propagation, incorporation of anelastic attenuation is crucial. Since the nature of Earth material is both elastic solid and viscous fluid, we should solve stress-strain relations of viscoelastic material, including attenuative structures. These relations represent the stress as a convolution integral in time, which has had difficulty treating viscoelasticity in time-domain computation such as the FDM. However, we now have a method using so-called memory variables, invented in the 1980s, followed by improvements in Cartesian coordinates. Arbitrary values of the quality factor (Q) can be incorporated into the wave equation via an array of Zener bodies. We also introduce the multi-domain, an FD grid of several layers with different grid spacings, into our FDM scheme. This allows wider lateral grid spacings with depth, so as not to perturb the FD stability criterion around the Earth center. In addition, we propose a technique to avoid the singularity problem of the wave equation in spherical coordinates at the Earth center. We develop a scheme to calculate wavefield variables on this point, based on linear interpolation for the velocity-stress, staggered-grid FDM. This scheme is validated through a comparison of synthetic seismograms with those obtained by the Direct Solution Method for a spherically symmetric Earth model, showing excellent accuracy for our FDM scheme. As a numerical example, we apply the method to simulate seismic

  8. WaveQ3D: Fast and accurate acoustic transmission loss (TL) eigenrays, in littoral environments

    NASA Astrophysics Data System (ADS)

    Reilly, Sean M.

    This study defines a new 3D Gaussian ray bundling acoustic transmission loss model in geodetic coordinates: latitude, longitude, and altitude. This approach is designed to lower the computation burden of computing accurate environmental effects in sonar training application by eliminating the need to transform the ocean environment into a collection of Nx2D Cartesian radials. This approach also improves model accuracy by incorporating real world 3D effects, like horizontal refraction, into the model. This study starts with derivations for a 3D variant of Gaussian ray bundles in this coordinate system. To verify the accuracy of this approach, acoustic propagation predictions of transmission loss, time of arrival, and propagation direction are compared to analytic solutions and other models. To validate the model's ability to predict real world phenomena, predictions of transmission loss and propagation direction are compared to at-sea measurements, in an environment where strong horizontal refraction effect have been observed. This model has been integrated into U.S. Navy active sonar training system applications, where testing has demonstrated its ability to improve transmission loss calculation speed without sacrificing accuracy.

  9. Nonlinear Trivelpiece-Gould Waves: Frequency, Functional Form, and Stability

    NASA Astrophysics Data System (ADS)

    Dubin, Daniel H. E.

    2015-11-01

    This poster considers the frequency, spatial form, and stability, of nonlinear Trivelpiece- Gould (TG) waves on a cylindrical plasma column of length L and radius rp, treating both traveling and standing waves, and focussing on the regime of experimental interest in which L/rp >> 1. In this regime TG waves are weakly dispersive, allowing strong mode-coupling between Fourier harmonics. The mode coupling implies that linear theory for such waves is a poor approximation even at fairly small amplitudes, and nonlinear theories that include only a small number of harmonics (such as 3-wave parametric resonance theory) fail to fully capture the stability properties of the system. We find that nonlinear standing waves suffer jumps in their functional form as their amplitude is varied continuously. The jumps are caused by nonlinear resonances between the standing wave and nearly linear waves whose frequencies and wave numbers are harmonics of the standing wave. Also, the standing waves are found to be unstable to a multi-wave version of 3-wave parametric resonance, with an amplitude required for instability onset that is much larger than expected from three wave theory. For traveling wave, linearly stability is found for all amplitudes that could be studied, in contradiction to 3-wave theory. Supported by National Science Foundation Grant PHY-1414570, Department of Energy Grants DE-SC0002451and DE-SC0008693.

  10. Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics

    PubMed Central

    Zhang, Ying; Xu, Xin; Goddard, William A.

    2009-01-01

    We develop and validate a density functional, XYG3, based on the adiabatic connection formalism and the Görling–Levy coupling-constant perturbation expansion to the second order (PT2). XYG3 is a doubly hybrid functional, containing 3 mixing parameters. It has a nonlocal orbital-dependent component in the exchange term (exact exchange) plus information about the unoccupied Kohn–Sham orbitals in the correlation part (PT2 double excitation). XYG3 is remarkably accurate for thermochemistry, reaction barrier heights, and nonbond interactions of main group molecules. In addition, the accuracy remains nearly constant with system size. PMID:19276116

  11. Holographic Wave Functions, Meromorphization and Counting Rules

    SciTech Connect

    Anatoly Radyushkin

    2006-05-10

    We study the large-Q{sup 2} behavior of the meson form factor F{sub M} (Q{sup 2}) constructed using the holographic light-front wave functions proposed recently by Brodsky and de Teramond. We show that this model can be also obtained within the Migdal's regularization approach (''meromorphization''), if one applies it to 3-point function for scalar currents made of scalar quarks. We found that the asymptotic 1/Q{sup 2} behavior of F{sub M} (Q{sup 2}) is generated by soft Feynman mechanism rather than by short distance dynamics, which causes very late onset of the 1/Q{sup 2} asymptotic behavior. It becomes visible only for unaccessible momenta Q{sup 2} {approx}> 10, GeV{sup 2}. Using meromorphization for spin-1/2 quarks, we demonstrated that resulting form factor F{sup spinor}{sub M} (Q{sup 2}) has 1/Q{sup 4} asymptotic behavior. Now, owing to the late onset of this asymptotic pattern, F{sup spinor}{sub M} (Q{sup 2}) imitates the 1/Q{sup 2} behavior in the few GeV{sup 2} region.

  12. Holomorphic wave function of the Universe

    SciTech Connect

    Kodama, H. )

    1990-10-15

    The quantum behavior of the vacuum Bianchi type-IX universe with the cosmological constant is investigated in terms of the Ashtekar variables. An exact solution to the quantum Hamiltonian constraint in the holomorphic representation is given. This solution reduces to the Hartle-Hawking wave function in the spatially isotropic sector and extends in the triad representation to the classically forbidden region where the determinant of the spatial metric becomes negative. The analysis of the quantum Robertson-Walker universe indicates that if the superspace is extended to such a classically forbidden region, the holomorphic representation picks up some restricted class of solutions in general. This observation leads to a new ansatz on the boundary condition of the Universe. In particular, the behavior of the Lorentzian and Euclidean WKB orbits corresponding to the solution suggests a new picture on the semiclassical behavior of the quantum Universe: that the Universe is created from an ensemble of Euclidean mother spacetimes. Further it is pointed out that the solution is a restriction to the spatially homogeneous sector of an almost exact solution to all the quantum constraints in the holomorphic representation for generic vacuum spacetime with the cosmological constant. The latter generic solution has a WKB structure for which the phase is proportional to the Chern-Simons functional.

  13. SIFTER search: a web server for accurate phylogeny-based protein function prediction.

    PubMed

    Sahraeian, Sayed M; Luo, Kevin R; Brenner, Steven E

    2015-07-01

    We are awash in proteins discovered through high-throughput sequencing projects. As only a minuscule fraction of these have been experimentally characterized, computational methods are widely used for automated annotation. Here, we introduce a user-friendly web interface for accurate protein function prediction using the SIFTER algorithm. SIFTER is a state-of-the-art sequence-based gene molecular function prediction algorithm that uses a statistical model of function evolution to incorporate annotations throughout the phylogenetic tree. Due to the resources needed by the SIFTER algorithm, running SIFTER locally is not trivial for most users, especially for large-scale problems. The SIFTER web server thus provides access to precomputed predictions on 16 863 537 proteins from 232 403 species. Users can explore SIFTER predictions with queries for proteins, species, functions, and homologs of sequences not in the precomputed prediction set. The SIFTER web server is accessible at http://sifter.berkeley.edu/ and the source code can be downloaded.

  14. On the accurate long-time solution of the wave equation in exterior domains: Asymptotic expansions and corrected boundary conditions

    NASA Technical Reports Server (NTRS)

    Hagstrom, Thomas; Hariharan, S. I.; Maccamy, R. C.

    1993-01-01

    We consider the solution of scattering problems for the wave equation using approximate boundary conditions at artificial boundaries. These conditions are explicitly viewed as approximations to an exact boundary condition satisfied by the solution on the unbounded domain. We study the short and long term behavior of the error. It is provided that, in two space dimensions, no local in time, constant coefficient boundary operator can lead to accurate results uniformly in time for the class of problems we consider. A variable coefficient operator is developed which attains better accuracy (uniformly in time) than is possible with constant coefficient approximations. The theory is illustrated by numerical examples. We also analyze the proposed boundary conditions using energy methods, leading to asymptotically correct error bounds.

  15. Bohmian mechanics without wave function ontology

    NASA Astrophysics Data System (ADS)

    Solé, Albert

    2013-11-01

    In this paper, I critically assess different interpretations of Bohmian mechanics that are not committed to an ontology based on the wave function being an actual physical object that inhabits configuration space. More specifically, my aim is to explore the connection between the denial of configuration space realism and another interpretive debate that is specific to Bohmian mechanics: the quantum potential versus guidance approaches. Whereas defenders of the quantum potential approach to the theory claim that Bohmian mechanics is better formulated as quasi-Newtonian, via the postulation of forces proportional to acceleration; advocates of the guidance approach defend the notion that the theory is essentially first-order and incorporates some concepts akin to those of Aristotelian physics. Here I analyze whether the desideratum of an interpretation of Bohmian mechanics that is both explanatorily adequate and not committed to configuration space realism favors one of these two approaches to the theory over the other. Contrary to some recent claims in the literature, I argue that the quasi-Newtonian approach based on the idea of a quantum potential does not come out the winner.

  16. Wave functions for continuum states of charged fragments

    NASA Astrophysics Data System (ADS)

    Ward, S. J.; Macek, J. H.

    1994-02-01

    Briggs's representation [Phys. Rev. A 41, 539 (1990)] of the Mo/ller wave operator for multiparticle wave functions is applied to charged fragments using a limiting procedure to correctly account for the slow decrease of Coulomb interactions with distance. Approximate wave functions used to model (e,2e) angular correlation measurments are obtained. Computed and measured angular correlations are compared to clarify the region of applicability of two approximations.

  17. Accurate respiration measurement using DC-coupled continuous-wave radar sensor for motion-adaptive cancer radiotherapy.

    PubMed

    Gu, Changzhan; Li, Ruijiang; Zhang, Hualiang; Fung, Albert Y C; Torres, Carlos; Jiang, Steve B; Li, Changzhi

    2012-11-01

    Accurate respiration measurement is crucial in motion-adaptive cancer radiotherapy. Conventional methods for respiration measurement are undesirable because they are either invasive to the patient or do not have sufficient accuracy. In addition, measurement of external respiration signal based on conventional approaches requires close patient contact to the physical device which often causes patient discomfort and undesirable motion during radiation dose delivery. In this paper, a dc-coupled continuous-wave radar sensor was presented to provide a noncontact and noninvasive approach for respiration measurement. The radar sensor was designed with dc-coupled adaptive tuning architectures that include RF coarse-tuning and baseband fine-tuning, which allows the radar sensor to precisely measure movement with stationary moment and always work with the maximum dynamic range. The accuracy of respiration measurement with the proposed radar sensor was experimentally evaluated using a physical phantom, human subject, and moving plate in a radiotherapy environment. It was shown that respiration measurement with radar sensor while the radiation beam is on is feasible and the measurement has a submillimeter accuracy when compared with a commercial respiration monitoring system which requires patient contact. The proposed radar sensor provides accurate, noninvasive, and noncontact respiration measurement and therefore has a great potential in motion-adaptive radiotherapy.

  18. Accurate evaluation of the angular-dependent direct correlation function of water

    NASA Astrophysics Data System (ADS)

    Zhao, Shuangliang; Liu, Honglai; Ramirez, Rosa; Borgis, Daniel

    2013-07-01

    The direct correlation function (DCF) plays a pivotal role in addressing the thermodynamic properties with non-mean-field statistical theories of liquid state. This work provides an accurate yet efficient calculation procedure for evaluating the angular-dependent DCF of bulk SPC/E water. The DCF here represented in a discrete angles basis is computed with two typical steps: the first step involves solving the molecular Ornstein-Zernike equation with the input of total correlation function extracted from simulation; the resultant DCF is then polished in second step at small wavelength for all orientations in order to match correct thermodynamic properties. This function is also discussed in terms of its rotational invariant components. In particular, we show that the component c112(r) that accounts for dipolar symmetry reaches already its long-range asymptotic behavior at a short distance of 4 Å. With the knowledge of DCF, the angular-dependent bridge function of bulk water is thereafter computed and discussed in comparison with referenced hard-sphere bridge functions. We conclude that, even though such hard-sphere bridge functions may be relevant to improve the calculation of Helmholtz free energies in integral equations or density functional theory, they are doomed to fail at a structural level.

  19. Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional

    NASA Astrophysics Data System (ADS)

    Sun, Jianwei; Remsing, Richard C.; Zhang, Yubo; Sun, Zhaoru; Ruzsinszky, Adrienn; Peng, Haowei; Yang, Zenghui; Paul, Arpita; Waghmare, Umesh; Wu, Xifan; Klein, Michael L.; Perdew, John P.

    2016-09-01

    One atom or molecule binds to another through various types of bond, the strengths of which range from several meV to several eV. Although some computational methods can provide accurate descriptions of all bond types, those methods are not efficient enough for many studies (for example, large systems, ab initio molecular dynamics and high-throughput searches for functional materials). Here, we show that the recently developed non-empirical strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation (meta-GGA) within the density functional theory framework predicts accurate geometries and energies of diversely bonded molecules and materials (including covalent, metallic, ionic, hydrogen and van der Waals bonds). This represents a significant improvement at comparable efficiency over its predecessors, the GGAs that currently dominate materials computation. Often, SCAN matches or improves on the accuracy of a computationally expensive hybrid functional, at almost-GGA cost. SCAN is therefore expected to have a broad impact on chemistry and materials science.

  20. Do Bond Functions Help for the Calculation of Accurate Bond Energies?

    NASA Technical Reports Server (NTRS)

    Bauschlicher, Charles W., Jr.; Arnold, James (Technical Monitor)

    1998-01-01

    The bond energies of 8 chemically bound diatomics are computed using several basis sets with and without bond functions (BF). The bond energies obtained using the aug-pVnZ+BF basis sets (with a correction for basis set superposition error, BSSE) tend to be slightly smaller that the results obtained using the aug-pV(n+I)Z basis sets, but slightly larger than the BSSE corrected aug-pV(n+I)Z results. The aug-cc-pVDZ+BF and aug-cc-pVTZ+BF basis sets yield reasonable estimates of bond energies, but, in most cases, these results cannot be considered highly accurate. Extrapolation of the results obtained with basis sets including bond functions appears to be inferior to the results obtained by extrapolation using atom-centered basis sets. Therefore bond functions do not appear to offer a path for obtaining highly accurate results for chemically bound systems at a lower computational cost than atom centered basis sets.

  1. Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional.

    PubMed

    Sun, Jianwei; Remsing, Richard C; Zhang, Yubo; Sun, Zhaoru; Ruzsinszky, Adrienn; Peng, Haowei; Yang, Zenghui; Paul, Arpita; Waghmare, Umesh; Wu, Xifan; Klein, Michael L; Perdew, John P

    2016-09-01

    One atom or molecule binds to another through various types of bond, the strengths of which range from several meV to several eV. Although some computational methods can provide accurate descriptions of all bond types, those methods are not efficient enough for many studies (for example, large systems, ab initio molecular dynamics and high-throughput searches for functional materials). Here, we show that the recently developed non-empirical strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation (meta-GGA) within the density functional theory framework predicts accurate geometries and energies of diversely bonded molecules and materials (including covalent, metallic, ionic, hydrogen and van der Waals bonds). This represents a significant improvement at comparable efficiency over its predecessors, the GGAs that currently dominate materials computation. Often, SCAN matches or improves on the accuracy of a computationally expensive hybrid functional, at almost-GGA cost. SCAN is therefore expected to have a broad impact on chemistry and materials science. PMID:27554409

  2. Less accurate but more efficient family of search templates for detection of gravitational waves from inspiraling compact binaries

    NASA Astrophysics Data System (ADS)

    Chronopoulos, Andreas E.; Apostolatos, Theocharis A.

    2001-08-01

    The network of interferometric detectors that is under construction at various locations on Earth is expected to start searching for gravitational waves in a few years. The number of search templates that is needed to be cross correlated with the noisy output of the detectors is a major issue since computing power capabilities are restricted. By choosing higher and higher post-Newtonian order expansions for the family of search templates we make sure that our filters are more accurate copies of the real waves that hit our detectors. However, this is not the only criterion for choosing a family of search templates. To make the process of detection as efficient as possible, one needs a family of templates with a relatively small number of members that manages to pick up any detectable signal with only a tiny reduction in signal-to-noise ratio. Evidently, one family is better than another if it accomplishes its goal with a smaller number of templates. Following the geometric language of Owen, we have studied the performance of the post1.5-Newtonian family of templates on detecting post2-Newtonian signals for binaries. Several technical issues arise from the fact that the two types of waveforms cannot be made to coincide by a suitable choice of parameters. In general, the parameter space of the signals is not identical with the parameter space of the templates, although in our case they are of the same dimension, and one has to take into account all such peculiarities before drawing any conclusion. An interesting result we have obtained is that the post1.5-Newtonian family of templates happens to be more economical for detecting post2-Newtonian signals than the perfectly accurate post2-Newtonian family of templates itself. The number of templates is reduced by 20-30 %, depending on the acceptable level of reduction in signal-to-noise ratio due to discretization of the family of templates. This makes the post1.5-Newtonian family of templates more favorable for detecting

  3. The Wave Function of the Universe in New Variables

    NASA Astrophysics Data System (ADS)

    Chakraborty, Subenoy

    1997-09-01

    In this paper we evaluate the wave function of the universe using the usual Euclidean path integral technique as proposed by Halliwell and Louko for Ashtekar's new variables. Also we consider the new regularization technique developed by Ishikawa and Ueda for evaluation of the path integral. The wave function by solving the Wheeler-DeWitt equation is also presented.

  4. Calculation of the Aharonov-Bohm wave function

    SciTech Connect

    Alvarez, M.

    1996-08-01

    A calculation of the Aharonov-Bohm wave function is presented. The result is an asymptotic series of confluent hypergeometric functions which is finite at the forward direction. {copyright} {ital 1996 The American Physical Society.}

  5. Optimal Slater-determinant approximation of fermionic wave functions

    NASA Astrophysics Data System (ADS)

    Zhang, J. M.; Mauser, Norbert J.

    2016-09-01

    We study the optimal Slater-determinant approximation of an N -fermion wave function analytically. That is, we seek the Slater-determinant (constructed out of N orthonormal single-particle orbitals) wave function having largest overlap with a given N -fermion wave function. Some simple lemmas have been established and their usefulness is demonstrated on some structured states, such as the Greenberger-Horne-Zeilinger state. In the simplest nontrivial case of three fermions in six orbitals, which the celebrated Borland-Dennis discovery is about, the optimal Slater approximation wave function is proven to be built out of the natural orbitals in an interesting way. We also show that the Hadamard inequality is useful for finding the optimal Slater approximation of some special target wave functions.

  6. mBEEF: An accurate semi-local Bayesian error estimation density functional

    NASA Astrophysics Data System (ADS)

    Wellendorff, Jess; Lundgaard, Keld T.; Jacobsen, Karsten W.; Bligaard, Thomas

    2014-04-01

    We present a general-purpose meta-generalized gradient approximation (MGGA) exchange-correlation functional generated within the Bayesian error estimation functional framework [J. Wellendorff, K. T. Lundgaard, A. Møgelhøj, V. Petzold, D. D. Landis, J. K. Nørskov, T. Bligaard, and K. W. Jacobsen, Phys. Rev. B 85, 235149 (2012)]. The functional is designed to give reasonably accurate density functional theory (DFT) predictions of a broad range of properties in materials physics and chemistry, while exhibiting a high degree of transferability. Particularly, it improves upon solid cohesive energies and lattice constants over the BEEF-vdW functional without compromising high performance on adsorption and reaction energies. We thus expect it to be particularly well-suited for studies in surface science and catalysis. An ensemble of functionals for error estimation in DFT is an intrinsic feature of exchange-correlation models designed this way, and we show how the Bayesian ensemble may provide a systematic analysis of the reliability of DFT based simulations.

  7. Effect of Forcing Function on Nonlinear Acoustic Standing Waves

    NASA Technical Reports Server (NTRS)

    Finkheiner, Joshua R.; Li, Xiao-Fan; Raman, Ganesh; Daniels, Chris; Steinetz, Bruce

    2003-01-01

    Nonlinear acoustic standing waves of high amplitude have been demonstrated by utilizing the effects of resonator shape to prevent the pressure waves from entering saturation. Experimentally, nonlinear acoustic standing waves have been generated by shaking an entire resonating cavity. While this promotes more efficient energy transfer than a piston-driven resonator, it also introduces complicated structural dynamics into the system. Experiments have shown that these dynamics result in resonator forcing functions comprised of a sum of several Fourier modes. However, previous numerical studies of the acoustics generated within the resonator assumed simple sinusoidal waves as the driving force. Using a previously developed numerical code, this paper demonstrates the effects of using a forcing function constructed with a series of harmonic sinusoidal waves on resonating cavities. From these results, a method will be demonstrated which allows the direct numerical analysis of experimentally generated nonlinear acoustic waves in resonators driven by harmonic forcing functions.

  8. Applicability of density functional theory in reproducing accurate vibrational spectra of surface bound species.

    PubMed

    Matanović, Ivana; Atanassov, Plamen; Kiefer, Boris; Garzon, Fernando H; Henson, Neil J

    2014-10-01

    The structural equilibrium parameters, the adsorption energies, and the vibrational frequencies of the nitrogen molecule and the hydrogen atom adsorbed on the (111) surface of rhodium have been investigated using different generalized-gradient approximation (GGA), nonlocal correlation, meta-GGA, and hybrid functionals, namely, Perdew, Burke, and Ernzerhof (PBE), Revised-RPBE, vdW-DF, Tao, Perdew, Staroverov, and Scuseria functional (TPSS), and Heyd, Scuseria, and Ernzerhof (HSE06) functional in the plane wave formalism. Among the five tested functionals, nonlocal vdW-DF and meta-GGA TPSS functionals are most successful in describing energetics of dinitrogen physisorption to the Rh(111) surface, while the PBE functional provides the correct chemisorption energy for the hydrogen atom. It was also found that TPSS functional produces the best vibrational spectra of the nitrogen molecule and the hydrogen atom on rhodium within the harmonic formalism with the error of -2.62 and -1.1% for the N-N stretching and Rh-H stretching frequency. Thus, TPSS functional was proposed as a method of choice for obtaining vibrational spectra of low weight adsorbates on metallic surfaces within the harmonic approximation. At the anharmonic level, by decoupling the Rh-H and N-N stretching modes from the bulk phonons and by solving one- and two-dimensional Schrödinger equation associated with the Rh-H, Rh-N, and N-N potential energy we calculated the anharmonic correction for N-N and Rh-H stretching modes as -31 cm(-1) and -77 cm(-1) at PBE level. Anharmonic vibrational frequencies calculated with the use of the hybrid HSE06 function are in best agreement with available experiments. PMID:25164265

  9. Applicability of Density Functional Theory in Reproducing Accurate Vibrational Spectra of Surface Bound Species

    SciTech Connect

    Matanovic, Ivana; Atanassov, Plamen; Kiefer, Boris; Garzon, Fernando; Henson, Neil J.

    2014-10-05

    The structural equilibrium parameters, the adsorption energies, and the vibrational frequencies of the nitrogen molecule and the hydrogen atom adsorbed on the (111) surface of rhodium have been investigated using different generalized-gradient approximation (GGA), nonlocal correlation, meta-GGA, and hybrid functionals, namely, Perdew, Burke, and Ernzerhof (PBE), Revised-RPBE, vdW-DF, Tao, Perdew, Staroverov, and Scuseria functional (TPSS), and Heyd, Scuseria, and Ernzerhof (HSE06) functional in the plane wave formalism. Among the five tested functionals, nonlocal vdW-DF and meta-GGA TPSS functionals are most successful in describing energetics of dinitrogen physisorption to the Rh(111) surface, while the PBE functional provides the correct chemisorption energy for the hydrogen atom. It was also found that TPSS functional produces the best vibrational spectra of the nitrogen molecule and the hydrogen atom on rhodium within the harmonic formalism with the error of 22.62 and 21.1% for the NAN stretching and RhAH stretching frequency. Thus, TPSS functional was proposed as a method of choice for obtaining vibrational spectra of low weight adsorbates on metallic surfaces within the harmonic approximation. At the anharmonic level, by decoupling the RhAH and NAN stretching modes from the bulk phonons and by solving one- and two-dimensional Schr€odinger equation associated with the RhAH, RhAN, and NAN potential energy we calculated the anharmonic correction for NAN and RhAH stretching modes as 231 cm21 and 277 cm21 at PBE level. Anharmonic vibrational frequencies calculated with the use of the hybrid HSE06 function are in best agreement with available experiments.

  10. Detecting wave function collapse without prior knowledge

    NASA Astrophysics Data System (ADS)

    Cowan, Charles Wesley; Tumulka, Roderich

    2015-08-01

    We are concerned with the problem of detecting with high probability whether a wave function has collapsed or not, in the following framework: A quantum system with a d-dimensional Hilbert space is initially in state ψ; with probability 0 < p < 1, the state collapses relative to the orthonormal basis b1, …, bd. That is, the final state ψ' is random, it is ψ with probability 1 - p and bk (up to a phase) with p times Born's probability || ψ 2 . Now an experiment on the system in state ψ' is desired that provides information about whether or not a collapse has occurred. Elsewhere [C. W. Cowan and R. Tumulka, J. Phys. A: Math. Theor. 47, 195303 (2014)], we identify and discuss the optimal experiment in case that ψ is either known or random with a known probability distribution. Here, we present results about the case that no a priori information about ψ is available, while we regard p and b1, …, bd as known. For certain values of p, we show that the set of ψs for which any experiment E is more reliable than blind guessing is at most half the unit sphere; thus, in this regime, any experiment is of questionable use, if any at all. Remarkably, however, there are other values of p and experiments E such that the set of ψs for which E is more reliable than blind guessing has measure greater than half the sphere, though with a conjectured maximum of 64% of the sphere.

  11. Reliable Spectroscopic Constants for CCH-, NH2- and Their Isotopomers from an Accurate Potential Energy Function

    NASA Technical Reports Server (NTRS)

    Lee, Timothy J.; Dateo, Christopher E.; Schwenke, David W.; Chaban, Galina M.

    2005-01-01

    Accurate quartic force fields have been determined for the CCH- and NH2- molecular anions using the singles and doubles coupled-cluster method that includes a perturbational estimate of the effects of connected triple excitations, CCSD(T). Very large one-particle basis sets have been used including diffuse functions and up through g-type functions. Correlation of the nitrogen and carbon core electrons has been included, as well as other "small" effects, such as the diagonal Born-Oppenheimer correction, and basis set extrapolation, and corrections for higher-order correlation effects and scalar relativistic effects. Fundamental vibrational frequencies have been computed using standard second-order perturbation theory as well as variational methods. Comparison with the available experimental data is presented and discussed. The implications of our research for the astronomical observation of molecular anions will be discussed.

  12. Screened exchange hybrid density functional for accurate and efficient structures and interaction energies.

    PubMed

    Brandenburg, Jan Gerit; Caldeweyher, Eike; Grimme, Stefan

    2016-06-21

    We extend the recently introduced PBEh-3c global hybrid density functional [S. Grimme et al., J. Chem. Phys., 2015, 143, 054107] by a screened Fock exchange variant based on the Henderson-Janesko-Scuseria exchange hole model. While the excellent performance of the global hybrid is maintained for small covalently bound molecules, its performance for computed condensed phase mass densities is further improved. Most importantly, a speed up of 30 to 50% can be achieved and especially for small orbital energy gap cases, the method is numerically much more robust. The latter point is important for many applications, e.g., for metal-organic frameworks, organic semiconductors, or protein structures. This enables an accurate density functional based electronic structure calculation of a full DNA helix structure on a single core desktop computer which is presented as an example in addition to comprehensive benchmark results. PMID:27240749

  13. Accurate determination of renal function in patients with intestinal urinary diversions

    SciTech Connect

    McDougal, W.S.; Koch, M.O.

    1986-06-01

    The regular determination of renal function is a critical part of the management of patients who have had the urinary tract reconstructed with intestinal segments. These intestinal segments reabsorb urinary solutes and, thereby, complicate the determination of renal function by conventional methods. Urinary clearances of urea, creatinine and inulin were performed in patients with intestinal segments in the urinary tract and controls under varying diuretic conditions. Patients with intestinal diversions also underwent radioisotopic determination of renal function. The urinary clearances of urea, creatinine and inulin are highly dependent on the rate of urine flow in patients with intestinal segments in the urinary tract. Diuresis maximizes the urinary clearances of these solutes by minimizing intestinal reabsorption. Creatinine clearance prediction from the serum creatinine underestimates true glomerular filtration rate. Radioisotopic determination of renal function correlates poorly with true glomerular filtration rate. Only creatinine clearance measured under diuretic conditions correlates well with true renal function. Urine concentrating ability cannot be assessed accurately in patients with intestinal segments in the urinary tract, since osmolality rapidly equilibrates across the segments.

  14. Modular matrices from universal wave-function overlaps in Gutzwiller-projected parton wave functions

    NASA Astrophysics Data System (ADS)

    Mei, Jia-Wei; Wen, Xiao-Gang

    2015-03-01

    We implement the universal wave-function overlap (UWFO) method to extract modular S and T matrices for topological orders in Gutzwiller-projected parton wave functions (GPWFs). The modular S and T matrices generate a projective representation of S L (2 ,Z ) on the degenerate-ground-state Hilbert space on a torus and may fully characterize the 2+1D topological orders, i.e., the quasiparticle statistics and chiral central charge (up to E8 bosonic quantum Hall states). We use the variational Monte Carlo method to computed the S and T matrices of the chiral spin liquid (CSL) constructed by the GPWF on the square lattice, and we confirm that the CSL carries the same topological order as the ν =1/2 bosonic Laughlin state. We find that the nonuniversal exponents in the UWFO can be small, and direct numerical computation can be applied on relatively large systems. The UWFO may be a powerful method to calculate the topological order in GPWFs.

  15. SIFTER search: a web server for accurate phylogeny-based protein function prediction

    DOE PAGES

    Sahraeian, Sayed M.; Luo, Kevin R.; Brenner, Steven E.

    2015-05-15

    We are awash in proteins discovered through high-throughput sequencing projects. As only a minuscule fraction of these have been experimentally characterized, computational methods are widely used for automated annotation. Here, we introduce a user-friendly web interface for accurate protein function prediction using the SIFTER algorithm. SIFTER is a state-of-the-art sequence-based gene molecular function prediction algorithm that uses a statistical model of function evolution to incorporate annotations throughout the phylogenetic tree. Due to the resources needed by the SIFTER algorithm, running SIFTER locally is not trivial for most users, especially for large-scale problems. The SIFTER web server thus provides access tomore » precomputed predictions on 16 863 537 proteins from 232 403 species. Users can explore SIFTER predictions with queries for proteins, species, functions, and homologs of sequences not in the precomputed prediction set. Lastly, the SIFTER web server is accessible at http://sifter.berkeley.edu/ and the source code can be downloaded.« less

  16. SIFTER search: a web server for accurate phylogeny-based protein function prediction.

    PubMed

    Sahraeian, Sayed M; Luo, Kevin R; Brenner, Steven E

    2015-07-01

    We are awash in proteins discovered through high-throughput sequencing projects. As only a minuscule fraction of these have been experimentally characterized, computational methods are widely used for automated annotation. Here, we introduce a user-friendly web interface for accurate protein function prediction using the SIFTER algorithm. SIFTER is a state-of-the-art sequence-based gene molecular function prediction algorithm that uses a statistical model of function evolution to incorporate annotations throughout the phylogenetic tree. Due to the resources needed by the SIFTER algorithm, running SIFTER locally is not trivial for most users, especially for large-scale problems. The SIFTER web server thus provides access to precomputed predictions on 16 863 537 proteins from 232 403 species. Users can explore SIFTER predictions with queries for proteins, species, functions, and homologs of sequences not in the precomputed prediction set. The SIFTER web server is accessible at http://sifter.berkeley.edu/ and the source code can be downloaded. PMID:25979264

  17. SIFTER search: a web server for accurate phylogeny-based protein function prediction

    SciTech Connect

    Sahraeian, Sayed M.; Luo, Kevin R.; Brenner, Steven E.

    2015-05-15

    We are awash in proteins discovered through high-throughput sequencing projects. As only a minuscule fraction of these have been experimentally characterized, computational methods are widely used for automated annotation. Here, we introduce a user-friendly web interface for accurate protein function prediction using the SIFTER algorithm. SIFTER is a state-of-the-art sequence-based gene molecular function prediction algorithm that uses a statistical model of function evolution to incorporate annotations throughout the phylogenetic tree. Due to the resources needed by the SIFTER algorithm, running SIFTER locally is not trivial for most users, especially for large-scale problems. The SIFTER web server thus provides access to precomputed predictions on 16 863 537 proteins from 232 403 species. Users can explore SIFTER predictions with queries for proteins, species, functions, and homologs of sequences not in the precomputed prediction set. Lastly, the SIFTER web server is accessible at http://sifter.berkeley.edu/ and the source code can be downloaded.

  18. Modelling the Constraints of Spatial Environment in Fauna Movement Simulations: Comparison of a Boundaries Accurate Function and a Cost Function

    NASA Astrophysics Data System (ADS)

    Jolivet, L.; Cohen, M.; Ruas, A.

    2015-08-01

    Landscape influences fauna movement at different levels, from habitat selection to choices of movements' direction. Our goal is to provide a development frame in order to test simulation functions for animal's movement. We describe our approach for such simulations and we compare two types of functions to calculate trajectories. To do so, we first modelled the role of landscape elements to differentiate between elements that facilitate movements and the ones being hindrances. Different influences are identified depending on landscape elements and on animal species. Knowledge were gathered from ecologists, literature and observation datasets. Second, we analysed the description of animal movement recorded with GPS at fine scale, corresponding to high temporal frequency and good location accuracy. Analysing this type of data provides information on the relation between landscape features and movements. We implemented an agent-based simulation approach to calculate potential trajectories constrained by the spatial environment and individual's behaviour. We tested two functions that consider space differently: one function takes into account the geometry and the types of landscape elements and one cost function sums up the spatial surroundings of an individual. Results highlight the fact that the cost function exaggerates the distances travelled by an individual and simplifies movement patterns. The geometry accurate function represents a good bottom-up approach for discovering interesting areas or obstacles for movements.

  19. Coupled-channel effects for the bottomonium with realistic wave functions

    NASA Astrophysics Data System (ADS)

    Lu, Yu; Anwar, Muhammad Naeem; Zou, Bing-Song

    2016-08-01

    With Gaussian expansion method (GEM), realistic wave functions are used to calculate coupled-channel effects for the bottomonium under the framework of 3P0 model. The simplicity and accuracy of GEM are explained. We calculate the mass shifts, probabilities of the B meson continuum, S -D mixing angles, strong and dielectric decay widths. Our calculation shows that both S -D mixing and the B meson continuum can contribute to the suppression of the vector meson's dielectric decay width. We suggest more precise measurements on the radiative decays of ϒ (10580 ) and ϒ (11020 ) to distinguish these two effects. The above quantities are also calculated with simple harmonic oscillator (SHO) wave function approximation for comparison. The deviation between GEM and SHO indicates that it is essential to treat the wave functions accurately for near threshold states.

  20. Boundary conditions on internal three-body wave functions

    SciTech Connect

    Mitchell, Kevin A.; Littlejohn, Robert G.

    1999-10-01

    For a three-body system, a quantum wave function {Psi}{sub m}{sup {ell}} with definite {ell} and m quantum numbers may be expressed in terms of an internal wave function {chi}{sub k}{sup {ell}} which is a function of three internal coordinates. This article provides necessary and sufficient constraints on {chi}{sub k}{sup {ell}} to ensure that the external wave function {Psi}{sub k}{sup {ell}} is analytic. These constraints effectively amount to boundary conditions on {chi}{sub k}{sup {ell}} and its derivatives at the boundary of the internal space. Such conditions find similarities in the (planar) two-body problem where the wave function (to lowest order) has the form r{sup |m|} at the origin. We expect the boundary conditions to prove useful for constructing singularity free three-body basis sets for the case of nonvanishing angular momentum.

  1. Nonstandard jump functions for radially symmetric shock waves

    SciTech Connect

    Baty, Roy S.; Tucker, Don H.; Stanescu, Dan

    2008-10-01

    Nonstandard analysis is applied to derive generalized jump functions for radially symmetric, one-dimensional, magnetogasdynamic shock waves. It is assumed that the shock wave jumps occur on infinitesimal intervals, and the jump functions for the physical parameters occur smoothly across these intervals. Locally integrable predistributions of the Heaviside function are used to model the flow variables across a shock wave. The equations of motion expressed in nonconservative form are then applied to derive unambiguous relationships between the jump functions for the physical parameters for two families of self-similar flows. It is shown that the microstructures for these families of radially symmetric, magnetogasdynamic shock waves coincide in a nonstandard sense for a specified density jump function

  2. Nonstandard jump functions for radically symmetric shock waves

    SciTech Connect

    Baty, Roy S; Tucker, Don H; Stanescu, Dan

    2008-01-01

    Nonstandard analysis is applied to derive generalized jump functions for radially symmetric, one-dimensional, magnetogasdynamic shock waves. It is assumed that the shock wave jumps occur on infinitesimal intervals and the jump functions for the physical parameters occur smoothly across these intervals. Locally integrable predistributions of the Heaviside function are used to model the flow variables across a shock wave. The equations of motion expressed in nonconservative form are then applied to derive unambiguous relationships between the jump functions for the physical parameters for two families of self-similar flows. It is shown that the microstructures for these families of radially symmetric, magnetogasdynamic shock waves coincide in a nonstandard sense for a specified density jump function.

  3. Development and experimental verification of a finite element method for accurate analysis of a surface acoustic wave device

    NASA Astrophysics Data System (ADS)

    Mohibul Kabir, K. M.; Matthews, Glenn I.; Sabri, Ylias M.; Russo, Salvy P.; Ippolito, Samuel J.; Bhargava, Suresh K.

    2016-03-01

    Accurate analysis of surface acoustic wave (SAW) devices is highly important due to their use in ever-growing applications in electronics, telecommunication and chemical sensing. In this study, a novel approach for analyzing the SAW devices was developed based on a series of two-dimensional finite element method (FEM) simulations, which has been experimentally verified. It was found that the frequency response of the two SAW device structures, each having slightly different bandwidth and center lobe characteristics, can be successfully obtained utilizing the current density of the electrodes via FEM simulations. The two SAW structures were based on XY Lithium Niobate (LiNbO3) substrates and had two and four electrode finger pairs in both of their interdigital transducers, respectively. Later, SAW devices were fabricated in accordance with the simulated models and their measured frequency responses were found to correlate well with the obtained simulations results. The results indicated that better match between calculated and measured frequency response can be obtained when one of the input electrode finger pairs was set at zero volts and all the current density components were taken into account when calculating the frequency response of the simulated SAW device structures.

  4. Accurate method for measurement of pipe wall thickness using a circumferential guided wave generated and detected by a pair of noncontact transducers

    NASA Astrophysics Data System (ADS)

    Nishino, H.; Taniguchi, Y.; Yoshida, K.

    2012-05-01

    A noncontact method of an accurate estimation of a pipe wall thickness using a circumferential (C-) Lamb wave is presented. The C-Lamb waves circling along the circumference of pipes are transmitted and received by the critical angle method using a pair of noncontact air-coupled ultrasonic transducers. For the accurate estimation of a pipe wall thickness, the accurate measurement of the angular wave number that changes minutely owing to the thickness must be achieved. To achieve the accurate measurement, a large number of tone-burst cycles are used so as to superpose the C-Lamb wave on itself along its circumferential orbit. In this setting, the amplitude of the superposed region changes considerably with the angular wave number, from which the wall thickness can be estimated. This paper presents the principle of the method and experimental verifications. As results of the experimental verifications, it was confirmed that the maximum error between the estimates and the theoretical model was less than 10 micrometers.

  5. On the accuracy of density functional theory and wave function methods for calculating vertical ionization energies

    SciTech Connect

    McKechnie, Scott; Booth, George H.; Cohen, Aron J.; Cole, Jacqueline M.

    2015-05-21

    The best practice in computational methods for determining vertical ionization energies (VIEs) is assessed, via reference to experimentally determined VIEs that are corroborated by highly accurate coupled-cluster calculations. These reference values are used to benchmark the performance of density functional theory (DFT) and wave function methods: Hartree-Fock theory, second-order Møller-Plesset perturbation theory, and Electron Propagator Theory (EPT). The core test set consists of 147 small molecules. An extended set of six larger molecules, from benzene to hexacene, is also considered to investigate the dependence of the results on molecule size. The closest agreement with experiment is found for ionization energies obtained from total energy difference calculations. In particular, DFT calculations using exchange-correlation functionals with either a large amount of exact exchange or long-range correction perform best. The results from these functionals are also the least sensitive to an increase in molecule size. In general, ionization energies calculated directly from the orbital energies of the neutral species are less accurate and more sensitive to an increase in molecule size. For the single-calculation approach, the EPT calculations are in closest agreement for both sets of molecules. For the orbital energies from DFT functionals, only those with long-range correction give quantitative agreement with dramatic failing for all other functionals considered. The results offer a practical hierarchy of approximations for the calculation of vertical ionization energies. In addition, the experimental and computational reference values can be used as a standardized set of benchmarks, against which other approximate methods can be compared.

  6. On the accuracy of density functional theory and wave function methods for calculating vertical ionization energies.

    PubMed

    McKechnie, Scott; Booth, George H; Cohen, Aron J; Cole, Jacqueline M

    2015-05-21

    The best practice in computational methods for determining vertical ionization energies (VIEs) is assessed, via reference to experimentally determined VIEs that are corroborated by highly accurate coupled-cluster calculations. These reference values are used to benchmark the performance of density functional theory (DFT) and wave function methods: Hartree-Fock theory, second-order Møller-Plesset perturbation theory, and Electron Propagator Theory (EPT). The core test set consists of 147 small molecules. An extended set of six larger molecules, from benzene to hexacene, is also considered to investigate the dependence of the results on molecule size. The closest agreement with experiment is found for ionization energies obtained from total energy difference calculations. In particular, DFT calculations using exchange-correlation functionals with either a large amount of exact exchange or long-range correction perform best. The results from these functionals are also the least sensitive to an increase in molecule size. In general, ionization energies calculated directly from the orbital energies of the neutral species are less accurate and more sensitive to an increase in molecule size. For the single-calculation approach, the EPT calculations are in closest agreement for both sets of molecules. For the orbital energies from DFT functionals, only those with long-range correction give quantitative agreement with dramatic failing for all other functionals considered. The results offer a practical hierarchy of approximations for the calculation of vertical ionization energies. In addition, the experimental and computational reference values can be used as a standardized set of benchmarks, against which other approximate methods can be compared.

  7. Using local operator fluctuations to identify wave function improvements.

    PubMed

    Williams, Kiel T; Wagner, Lucas K

    2016-07-01

    A method is developed that allows analysis of quantum Monte Carlo simulations to identify errors in trial wave functions. The purpose of this method is to allow for the systematic improvement of variational wave functions by identifying degrees of freedom that are not well described by an initial trial state. We provide proof of concept implementations of this method by identifying the need for a Jastrow correlation factor and implementing a selected multideterminant wave function algorithm for small dimers that systematically decreases the variational energy. Selection of the two-particle excitations is done using the quantum Monte Carlo method within the presence of a Jastrow correlation factor and without the need to explicitly construct the determinants. We also show how this technique can be used to design compact wave functions for transition metal systems. This method may provide a route to analyze and systematically improve descriptions of complex quantum systems in a scalable way. PMID:27575232

  8. Using local operator fluctuations to identify wave function improvements

    NASA Astrophysics Data System (ADS)

    Williams, Kiel T.; Wagner, Lucas K.

    2016-07-01

    A method is developed that allows analysis of quantum Monte Carlo simulations to identify errors in trial wave functions. The purpose of this method is to allow for the systematic improvement of variational wave functions by identifying degrees of freedom that are not well described by an initial trial state. We provide proof of concept implementations of this method by identifying the need for a Jastrow correlation factor and implementing a selected multideterminant wave function algorithm for small dimers that systematically decreases the variational energy. Selection of the two-particle excitations is done using the quantum Monte Carlo method within the presence of a Jastrow correlation factor and without the need to explicitly construct the determinants. We also show how this technique can be used to design compact wave functions for transition metal systems. This method may provide a route to analyze and systematically improve descriptions of complex quantum systems in a scalable way.

  9. A numerically stable formulation of the Green's function parabolic equation: Subtracting the surface-wave pole.

    PubMed

    Gilbert, Kenneth E

    2015-01-01

    The original formulation of the Green's function parabolic equation (GFPE) can have numerical accuracy problems for large normalized surface impedances. To solve the accuracy problem, an improved form of the GFPE has been developed. The improved GFPE formulation is similar to the original formulation, but it has the surface-wave pole "subtracted." The improved GFPE is shown to be accurate for surface impedances varying over 2 orders of magnitude, with the largest having a magnitude exceeding 1000. Also, the improved formulation is slightly faster than the original formulation because the surface-wave component does not have to be computed separately.

  10. Muscle function during brief maximal exercise: accurate measurements on a friction-loaded cycle ergometer.

    PubMed

    Arsac, L M; Belli, A; Lacour, J R

    1996-01-01

    A friction loaded cycle ergometer was instrumented with a strain gauge and an incremental encoder to obtain accurate measurement of human mechanical work output during the acceleration phase of a cycling sprint. This device was used to characterise muscle function in a group of 15 well-trained male subjects, asked to perform six short maximal sprints on the cycle against a constant friction load. Friction loads were successively set at 0.25, 0.35, 0.45, 0.55, 0.65 and 0.75 N.kg-1 body mass. Since the sprints were performed from a standing start, and since the acceleration was not restricted, the greatest attention was paid to the measurement of the acceleration balancing load due to flywheel inertia. Instantaneous pedalling velocity (v) and power output (P) were calculated each 5 ms and then averaged over each downstroke period so that each pedal downstroke provided a combination of v, force and P. Since an 8-s acceleration phase was composed of about 21 to 34 pedal downstrokes, this many v-P combinations were obtained amounting to 137-180 v-P combinations for all six friction loads in one individual, over the widest functional range of pedalling velocities (17-214 rpm). Thus, the individual's muscle function was characterised by the v-P relationships obtained during the six acceleration phases of the six sprints. An important finding of the present study was a strong linear relationship between individual optimal velocity (vopt) and individual maximal power output (Pmax) (n = 15, r = 0.95, P < 0.001) which has never been observed before. Since vopt has been demonstrated to be related to human fibre type composition both vopt, Pmax and their inter-relationship could represent a major feature in characterising muscle function in maximal unrestricted exercise. It is suggested that the present method is well suited to such analyses.

  11. Multi-time wave functions for quantum field theory

    SciTech Connect

    Petrat, Sören; Tumulka, Roderich

    2014-06-15

    Multi-time wave functions such as ϕ(t{sub 1},x{sub 1},…,t{sub N},x{sub N}) have one time variable t{sub j} for each particle. This type of wave function arises as a relativistic generalization of the wave function ψ(t,x{sub 1},…,x{sub N}) of non-relativistic quantum mechanics. We show here how a quantum field theory can be formulated in terms of multi-time wave functions. We mainly consider a particular quantum field theory that features particle creation and annihilation. Starting from the particle–position representation of state vectors in Fock space, we introduce multi-time wave functions with a variable number of time variables, set up multi-time evolution equations, and show that they are consistent. Moreover, we discuss the relation of the multi-time wave function to two other representations, the Tomonaga–Schwinger representation and the Heisenberg picture in terms of operator-valued fields on space–time. In a certain sense and under natural assumptions, we find that all three representations are equivalent; yet, we point out that the multi-time formulation has several technical and conceptual advantages. -- Highlights: •Multi-time wave functions are manifestly Lorentz-covariant objects. •We develop consistent multi-time equations with interaction for quantum field theory. •We discuss in detail a particular model with particle creation and annihilation. •We show how multi-time wave functions are related to the Tomonaga–Schwinger approach. •We show that they have a simple representation in terms of operator valued fields.

  12. Structure of the number-projected BCS wave function

    NASA Astrophysics Data System (ADS)

    Dukelsky, J.; Pittel, S.; Esebbag, C.

    2016-03-01

    We study the structure of the number-projected BCS (PBCS) wave function in the particle-hole basis, displaying its similarities with coupled clusters theory (CCT). The analysis of PBCS together with several modifications suggested by the CCT wave function is carried out for the exactly solvable Richardson model involving a pure pairing Hamiltonian acting in a space of equally spaced, doubly degenerate levels. We point out the limitations of PBCS to describe the nonsuperconducting regime and suggest possible avenues for improvement.

  13. Calculation of electron wave functions and refractive index of Ne

    NASA Astrophysics Data System (ADS)

    Zhu, Min; Liu, Wei; Zhang, Tao

    2008-10-01

    The radial wave functions of inner electron shell and outer electron shell of a Ne atom were obtained by the approximate analytical method and tested by calculating the ground state energy of the Ne atom. The equivalent volume of electron cloud and the refractive index of Ne were calculated. The calculated refractive index agrees well with the experimental result. Relationship between the refractive index and the wave function of Ne was discovered.

  14. Plane-wave expansion of elliptic cylindrical functions

    NASA Astrophysics Data System (ADS)

    Santini, Carlo; Frezza, Fabrizio; Tedeschi, Nicola

    2015-08-01

    Elliptic Cylindrical Waves (ECW), defined as the product of an angular Mathieu function by its corresponding radial Mathieu function, occur in the solution of scattering problems involving two-dimensional structures with elliptic cross sections. In this paper, we explicitly derive the expansion of ECW, along a plane surface, in terms of homogeneous and evanescent plane waves, showing the accuracy of the numerical implementation of the formulas and discussing possible applications of the result.

  15. Accurate and systematically improvable density functional theory embedding for correlated wavefunctions

    SciTech Connect

    Goodpaster, Jason D.; Barnes, Taylor A.; Miller, Thomas F.; Manby, Frederick R.

    2014-05-14

    We analyze the sources of error in quantum embedding calculations in which an active subsystem is treated using wavefunction methods, and the remainder using density functional theory. We show that the embedding potential felt by the electrons in the active subsystem makes only a small contribution to the error of the method, whereas the error in the nonadditive exchange-correlation energy dominates. We test an MP2 correction for this term and demonstrate that the corrected embedding scheme accurately reproduces wavefunction calculations for a series of chemical reactions. Our projector-based embedding method uses localized occupied orbitals to partition the system; as with other local correlation methods, abrupt changes in the character of the localized orbitals along a reaction coordinate can lead to discontinuities in the embedded energy, but we show that these discontinuities are small and can be systematically reduced by increasing the size of the active region. Convergence of reaction energies with respect to the size of the active subsystem is shown to be rapid for all cases where the density functional treatment is able to capture the polarization of the environment, even in conjugated systems, and even when the partition cuts across a double bond.

  16. SCAN: An Efficient Density Functional Yielding Accurate Structures and Energies of Diversely-Bonded Materials

    NASA Astrophysics Data System (ADS)

    Sun, Jianwei

    The accuracy and computational efficiency of the widely used Kohn-Sham density functional theory (DFT) are limited by the approximation to its exchange-correlation energy Exc. The earliest local density approximation (LDA) overestimates the strengths of all bonds near equilibrium (even the vdW bonds). By adding the electron density gradient to model Exc, generalized gradient approximations (GGAs) generally soften the bonds to give robust and overall more accurate descriptions, except for the vdW interaction which is largely lost. Further improvement for covalent, ionic, and hydrogen bonds can be obtained by the computationally more expensive hybrid GGAs, which mix GGAs with the nonlocal exact exchange. Meta-GGAs are still semilocal in computation and thus efficient. Compared to GGAs, they add the kinetic energy density that enables them to recognize and accordingly treat different bonds, which no LDA or GGA can. We show here that the recently developed non-empirical strongly constrained and appropriately normed (SCAN) meta-GGA improves significantly over LDA and the standard Perdew-Burke-Ernzerhof GGA for geometries and energies of diversely-bonded materials (including covalent, metallic, ionic, hydrogen, and vdW bonds) at comparable efficiency. Often SCAN matches or improves upon the accuracy of a hybrid functional, at almost-GGA cost. This work has been supported by NSF under DMR-1305135 and CNS-09-58854, and by DOE BES EFRC CCDM under DE-SC0012575.

  17. Factorized molecular wave functions: Analysis of the nuclear factor

    SciTech Connect

    Lefebvre, R.

    2015-06-07

    The exact factorization of molecular wave functions leads to nuclear factors which should be nodeless functions. We reconsider the case of vibrational perturbations in a diatomic species, a situation usually treated by combining Born-Oppenheimer products. It was shown [R. Lefebvre, J. Chem. Phys. 142, 074106 (2015)] that it is possible to derive, from the solutions of coupled equations, the form of the factorized function. By increasing artificially the interstate coupling in the usual approach, the adiabatic regime can be reached, whereby the wave function can be reduced to a single product. The nuclear factor of this product is determined by the lowest of the two potentials obtained by diagonalization of the potential matrix. By comparison with the nuclear wave function of the factorized scheme, it is shown that by a simple rectification, an agreement is obtained between the modified nodeless function and that of the adiabatic scheme.

  18. Improved variational wave functions for few-body nuclei

    SciTech Connect

    Wiringa, R.B.; Arriaga, A.; Pandharipande, V.R.

    1995-08-01

    We continued to work on improvements to our variational wave functions for use in Monte Carlo calculations of few-body nuclei. These trial functions include central, spin, isospin, tensor, and spin-orbit two-body correlations and three-body correlations for the three-nucleon potential. In the last two years we studied a variety of extra three-body correlations. Our search for possible forms was guided by comparisons made with 34-channel Faddeev wave functions provided by the Los Alamos-Iowa group. The new trial functions reduce the discrepancy with exact Faddeev calculations in {sup 3}H and Green`s Function Monte Carlo (GFMC) calculations in {sup 4}He by about 40%. This work is now being written up for publication. We hope to use similar comparisons with GFMC calculations in the six-body nuclei to find further improvements for the light p-shell nuclei, where the variational wave functions are not as good.

  19. Accurate Automatic Delineation of Heterogeneous Functional Volumes in Positron Emission Tomography for Oncology Applications

    SciTech Connect

    Hatt, Mathieu; Cheze le Rest, Catherine; Descourt, Patrice; Dekker, Andre; De Ruysscher, Dirk; Oellers, Michel; Lambin, Philippe; Pradier, Olivier; Visvikis, Dimitris

    2010-05-01

    Purpose: Accurate contouring of positron emission tomography (PET) functional volumes is now considered crucial in image-guided radiotherapy and other oncology applications because the use of functional imaging allows for biological target definition. In addition, the definition of variable uptake regions within the tumor itself may facilitate dose painting for dosimetry optimization. Methods and Materials: Current state-of-the-art algorithms for functional volume segmentation use adaptive thresholding. We developed an approach called fuzzy locally adaptive Bayesian (FLAB), validated on homogeneous objects, and then improved it by allowing the use of up to three tumor classes for the delineation of inhomogeneous tumors (3-FLAB). Simulated and real tumors with histology data containing homogeneous and heterogeneous activity distributions were used to assess the algorithm's accuracy. Results: The new 3-FLAB algorithm is able to extract the overall tumor from the background tissues and delineate variable uptake regions within the tumors, with higher accuracy and robustness compared with adaptive threshold (T{sub bckg}) and fuzzy C-means (FCM). 3-FLAB performed with a mean classification error of less than 9% +- 8% on the simulated tumors, whereas binary-only implementation led to errors of 15% +- 11%. T{sub bckg} and FCM led to mean errors of 20% +- 12% and 17% +- 14%, respectively. 3-FLAB also led to more robust estimation of the maximum diameters of tumors with histology measurements, with <6% standard deviation, whereas binary FLAB, T{sub bckg} and FCM lead to 10%, 12%, and 13%, respectively. Conclusion: These encouraging results warrant further investigation in future studies that will investigate the impact of 3-FLAB in radiotherapy treatment planning, diagnosis, and therapy response evaluation.

  20. The effect of meson wave function on heavy-quark fragmentation function

    NASA Astrophysics Data System (ADS)

    Moosavi Nejad, S. Mohammad

    2016-05-01

    We calculate the process-independent fragmentation functions (FFs) for a heavy quark to fragment into heavy mesons considering the effects of meson wave function. In all previous works, where the FFs of heavy mesons or heavy baryons were calculated, a delta function form was approximated for the wave function of hadrons. Here, for the first time, we consider a typical mesonic wave function which is different from the delta function and is the nonrelativistic limit of the solution of Bethe-Salpeter equation with the QCD kernel. We shall present our numerical results for the heavy FFs and show how the proposed wave function improves the previous results. As an example, we focus on the fragmentation function for c -quark to split into S -wave D^0 -meson and compare our results with experimental data from BELLE and CLEO.

  1. Accurate Time-Dependent Wave Packet Calculations for the O(+) + H2 → OH(+) + H Ion-Molecule Reaction.

    PubMed

    Bulut, N; Castillo, J F; Jambrina, P G; Kłos, J; Roncero, O; Aoiz, F J; Bañares, L

    2015-12-17

    Accurate quantum reactive scattering time-dependent wave packet close-coupling calculations have been carried out to determine total reaction probabilities and integral cross sections for the O(+) + H2 → OH(+) + H reaction in a range of collision energies from 10(-3) eV up to 1.0 eV for the H2 rovibrational states (v = 0; j = 0, 1, 2) and (v = 1; j = 0) using the potential energy surface (PES) by Martı́nez et al. As expected for a barrierless reaction, the reaction cross section decays rapidly with collision energy, Ec, following a behavior that nearly corresponds to that predicted by the Langevin model. Rotational excitation of H2 into j = 1, 2 has a very moderate effect on reactivity, similarly to what happens with vibrational excitation below Ec ≈ 0.3 eV. However, at higher collision energies the cross section increases notably when H2 is promoted to v = 1. This effect is explained by resorting to the effective potentials in the entrance channel. The integral cross sections have been used to calculate rate constants in the temperature range 200-1000 K. A good overall agreement has been found with the available experimental data on integral cross sections and rate constants. In addition, time-independent quantum mechanical and quasi-classical trajectory (QCT) calculations have been performed on the same PES aimed to compare the various methodologies and to discern the detailed mechanism of the title reaction. In particular, the analysis of individual trajectories has made it possible to explain, in terms of the coupling between reagent relative velocity and the topography of the PES, the presence of a series of alternating maxima and minima in the collision energy dependence of the QCT reaction probabilities for the reactions with H2(v=0,1,j=0), which are absent in the quantum mechanical calculations.

  2. Accurate Astrometry and Photometry of Saturated and Coronagraphic Point Spread Functions

    SciTech Connect

    Marois, C; Lafreniere, D; Macintosh, B; Doyon, R

    2006-02-07

    For ground-based adaptive optics point source imaging, differential atmospheric refraction and flexure introduce a small drift of the point spread function (PSF) with time, and seeing and sky transmission variations modify the PSF flux. These effects need to be corrected to properly combine the images and obtain optimal signal-to-noise ratios, accurate relative astrometry and photometry of detected companions as well as precise detection limits. Usually, one can easily correct for these effects by using the PSF core, but this is impossible when high dynamic range observing techniques are used, like coronagraphy with a non-transmissive occulting mask, or if the stellar PSF core is saturated. We present a new technique that can solve these issues by using off-axis satellite PSFs produced by a periodic amplitude or phase mask conjugated to a pupil plane. It will be shown that these satellite PSFs track precisely the PSF position, its Strehl ratio and its intensity and can thus be used to register and to flux normalize the PSF. This approach can be easily implemented in existing adaptive optics instruments and should be considered for future extreme adaptive optics coronagraph instruments and in high-contrast imaging space observatories.

  3. Predicting accurate fluorescent spectra for high molecular weight polycyclic aromatic hydrocarbons using density functional theory

    NASA Astrophysics Data System (ADS)

    Powell, Jacob; Heider, Emily C.; Campiglia, Andres; Harper, James K.

    2016-10-01

    The ability of density functional theory (DFT) methods to predict accurate fluorescence spectra for polycyclic aromatic hydrocarbons (PAHs) is explored. Two methods, PBE0 and CAM-B3LYP, are evaluated both in the gas phase and in solution. Spectra for several of the most toxic PAHs are predicted and compared to experiment, including three isomers of C24H14 and a PAH containing heteroatoms. Unusually high-resolution experimental spectra are obtained for comparison by analyzing each PAH at 4.2 K in an n-alkane matrix. All theoretical spectra visually conform to the profiles of the experimental data but are systematically offset by a small amount. Specifically, when solvent is included the PBE0 functional overestimates peaks by 16.1 ± 6.6 nm while CAM-B3LYP underestimates the same transitions by 14.5 ± 7.6 nm. These calculated spectra can be empirically corrected to decrease the uncertainties to 6.5 ± 5.1 and 5.7 ± 5.1 nm for the PBE0 and CAM-B3LYP methods, respectively. A comparison of computed spectra in the gas phase indicates that the inclusion of n-octane shifts peaks by +11 nm on average and this change is roughly equivalent for PBE0 and CAM-B3LYP. An automated approach for comparing spectra is also described that minimizes residuals between a given theoretical spectrum and all available experimental spectra. This approach identifies the correct spectrum in all cases and excludes approximately 80% of the incorrect spectra, demonstrating that an automated search of theoretical libraries of spectra may eventually become feasible.

  4. Accurate description of van der Waals complexes by density functional theory including empirical corrections.

    PubMed

    Grimme, Stefan

    2004-09-01

    An empirical method to account for van der Waals interactions in practical calculations with the density functional theory (termed DFT-D) is tested for a wide variety of molecular complexes. As in previous schemes, the dispersive energy is described by damped interatomic potentials of the form C6R(-6). The use of pure, gradient-corrected density functionals (BLYP and PBE), together with the resolution-of-the-identity (RI) approximation for the Coulomb operator, allows very efficient computations for large systems. Opposed to previous work, extended AO basis sets of polarized TZV or QZV quality are employed, which reduces the basis set superposition error to a negligible extend. By using a global scaling factor for the atomic C6 coefficients, the functional dependence of the results could be strongly reduced. The "double counting" of correlation effects for strongly bound complexes is found to be insignificant if steep damping functions are employed. The method is applied to a total of 29 complexes of atoms and small molecules (Ne, CH4, NH3, H2O, CH3F, N2, F2, formic acid, ethene, and ethine) with each other and with benzene, to benzene, naphthalene, pyrene, and coronene dimers, the naphthalene trimer, coronene. H2O and four H-bonded and stacked DNA base pairs (AT and GC). In almost all cases, very good agreement with reliable theoretical or experimental results for binding energies and intermolecular distances is obtained. For stacked aromatic systems and the important base pairs, the DFT-D-BLYP model seems to be even superior to standard MP2 treatments that systematically overbind. The good results obtained suggest the approach as a practical tool to describe the properties of many important van der Waals systems in chemistry. Furthermore, the DFT-D data may either be used to calibrate much simpler (e.g., force-field) potentials or the optimized structures can be used as input for more accurate ab initio calculations of the interaction energies.

  5. Solutions of the Maxwell equations and photon wave functions

    SciTech Connect

    Mohr, Peter J.

    2010-03-15

    Properties of six-component electromagnetic field solutions of a matrix form of the Maxwell equations, analogous to the four-component solutions of the Dirac equation, are described. It is shown that the six-component equation, including sources, is invariant under Lorentz transformations. Complete sets of eigenfunctions of the Hamiltonian for the electromagnetic fields, which may be interpreted as photon wave functions, are given both for plane waves and for angular-momentum eigenstates. Rotationally invariant projection operators are used to identify transverse or longitudinal electric and magnetic fields. For plane waves, the velocity transformed transverse wave functions are also transverse, and the velocity transformed longitudinal wave functions include both longitudinal and transverse components. A suitable sum over these eigenfunctions provides a Green function for the matrix Maxwell equation, which can be expressed in the same covariant form as the Green function for the Dirac equation. Radiation from a dipole source and from a Dirac atomic transition current are calculated to illustrate applications of the Maxwell Green function.

  6. Adiabatic continuity, wave-function overlap, and topological phase transitions

    NASA Astrophysics Data System (ADS)

    Gu, Jiahua; Sun, Kai

    2016-09-01

    In this paper, we study the relation between wave-function overlap and adiabatic continuity in gapped quantum systems. We show that for two band insulators, a scalar function can be defined in the momentum space, which characterizes the wave-function overlap between Bloch states in the two insulators. If this overlap is nonzero for all momentum points in the Brillouin zone, these two insulators are adiabatically connected, i.e., we can deform one insulator into the other smoothly without closing the band gap. In addition, we further prove that this adiabatic path preserves all the symmetries of the insulators. The existence of such an adiabatic path implies that two insulators with nonzero wave-function overlap belong to the same topological phase. This relation, between adiabatic continuity and wave-function overlap, can be further generalized to correlated systems. The generalized relation cannot be applied to study generic many-body systems in the thermodynamic limit, because of the orthogonality catastrophe. However, for certain interacting systems (e.g., quantum Hall systems), the quantum wave-function overlap can be utilized to distinguish different quantum states. Experimental implications are also discussed.

  7. New approach to folding with the Coulomb wave function

    SciTech Connect

    Blokhintsev, L. D.; Savin, D. A.; Kadyrov, A. S.; Mukhamedzhanov, A. M.

    2015-05-15

    Due to the long-range character of the Coulomb interaction theoretical description of low-energy nuclear reactions with charged particles still remains a formidable task. One way of dealing with the problem in an integral-equation approach is to employ a screened Coulomb potential. A general approach without screening requires folding of kernels of the integral equations with the Coulomb wave. A new method of folding a function with the Coulomb partial waves is presented. The partial-wave Coulomb function both in the configuration and momentum representations is written in the form of separable series. Each term of the series is represented as a product of a factor depending only on the Coulomb parameter and a function depending on the spatial variable in the configuration space and the momentum variable if the momentum representation is used. Using a trial function, the method is demonstrated to be efficient and reliable.

  8. Quantum Corral Wave-function Engineering

    NASA Astrophysics Data System (ADS)

    Correa, Alfredo; Reboredo, Fernando; Balseiro, Carlos

    2005-03-01

    We present a theoretical method for the design and optimization of quantum corrals[1] with specific electronic properties. Taking advantage that spins are subject to a RKKY interaction that is directly controlled by the scattering of the quantum corral, we design corral structures that reproduce spin Hamiltonians with coupling constants determined a priori[2]. We solve exactly the bi-dimensional scattering problem for each corral configuration within the s-wave approximation[3] and subsequently the geometry of the quantum corral is optimized by means of simulated annealing[4] and genetic algorithms[5]. We demonstrate the possibility of automatic design of structures with complicated target electronic properties[6]. This work was performed under the auspices of the US Department of Energy by the University of California at the LLNL under contract no W-7405-Eng-48. [1] M. F. Crommie, C. P. Lutz and D. M. Eigler, Nature 403, 512 (2000) [2] D. P. DiVincenzo et al., Nature 408, 339 (2000) [3] G. A. Fiete and E. J. Heller, Rev. Mod. Phys. 75, 933 (2003) [4] M. R. A. T. N. Metropolis et al., J. Chem. Phys. 1087 (1953) [5] E. Aarts and J. K. Lenstra, eds. Local search in combinatorial problems (Princeton University Press, 1997) [6] A. A. Correa, F. Reboredo and C. Balseiro, Phys. Rev. B (in press).

  9. Accurate bond energies of biodiesel methyl esters from multireference averaged coupled-pair functional calculations.

    PubMed

    Oyeyemi, Victor B; Keith, John A; Carter, Emily A

    2014-09-01

    Accurate bond dissociation energies (BDEs) are important for characterizing combustion chemistry, particularly the initial stages of pyrolysis. Here we contribute to evaluating the thermochemistry of biodiesel methyl ester molecules using ab initio BDEs derived from a multireference averaged coupled-pair functional (MRACPF2)-based scheme. Having previously validated this approach for hydrocarbons and a variety of oxygenates, herein we provide further validation for bonds within carboxylic acids and methyl esters, finding our scheme predicts BDEs within chemical accuracy (i.e., within 1 kcal/mol) for these molecules. Insights into BDE trends with ester size are then analyzed for methyl formate through methyl crotonate. We find that the carbonyl group in the ester moiety has only a local effect on BDEs. C═C double bonds in ester alkyl chains are found to increase the strengths of bonds adjacent to the double bond. An important exception are bonds beta to C═C or C═O bonds, which produce allylic-like radicals upon dissociation. The observed trends arise from different degrees of geometric relaxation and resonance stabilization in the radicals produced. We also compute BDEs in various small alkanes and alkenes as models for the long hydrocarbon chain of actual biodiesel methyl esters. We again show that allylic bonds in the alkenes are much weaker than those in the small methyl esters, indicating that hydrogen abstractions are more likely at the allylic site and even more likely at bis-allylic sites of alkyl chains due to more electrons involved in π-resonance in the latter. Lastly, we use the BDEs in small surrogates to estimate heretofore unknown BDEs in large methyl esters of biodiesel fuels.

  10. Accurate bond energies of biodiesel methyl esters from multireference averaged coupled-pair functional calculations.

    PubMed

    Oyeyemi, Victor B; Keith, John A; Carter, Emily A

    2014-09-01

    Accurate bond dissociation energies (BDEs) are important for characterizing combustion chemistry, particularly the initial stages of pyrolysis. Here we contribute to evaluating the thermochemistry of biodiesel methyl ester molecules using ab initio BDEs derived from a multireference averaged coupled-pair functional (MRACPF2)-based scheme. Having previously validated this approach for hydrocarbons and a variety of oxygenates, herein we provide further validation for bonds within carboxylic acids and methyl esters, finding our scheme predicts BDEs within chemical accuracy (i.e., within 1 kcal/mol) for these molecules. Insights into BDE trends with ester size are then analyzed for methyl formate through methyl crotonate. We find that the carbonyl group in the ester moiety has only a local effect on BDEs. C═C double bonds in ester alkyl chains are found to increase the strengths of bonds adjacent to the double bond. An important exception are bonds beta to C═C or C═O bonds, which produce allylic-like radicals upon dissociation. The observed trends arise from different degrees of geometric relaxation and resonance stabilization in the radicals produced. We also compute BDEs in various small alkanes and alkenes as models for the long hydrocarbon chain of actual biodiesel methyl esters. We again show that allylic bonds in the alkenes are much weaker than those in the small methyl esters, indicating that hydrogen abstractions are more likely at the allylic site and even more likely at bis-allylic sites of alkyl chains due to more electrons involved in π-resonance in the latter. Lastly, we use the BDEs in small surrogates to estimate heretofore unknown BDEs in large methyl esters of biodiesel fuels. PMID:24621192

  11. On a more accurate half-discrete Hardy-Hilbert-type inequality related to the kernel of arc tangent function.

    PubMed

    Chen, Qiang; Yang, Bicheng

    2016-01-01

    By means of weight functions and Hermite-Hadamard's inequality, and introducing a discrete interval variable, a more accurate half-discrete Hardy-Hilbert-type inequality related to the kernel of arc tangent function and a best possible constant factor is given, which is an extension of a published result. The equivalent forms and the operator expressions are also considered. PMID:27563512

  12. On a more accurate half-discrete Hardy-Hilbert-type inequality related to the kernel of arc tangent function.

    PubMed

    Chen, Qiang; Yang, Bicheng

    2016-01-01

    By means of weight functions and Hermite-Hadamard's inequality, and introducing a discrete interval variable, a more accurate half-discrete Hardy-Hilbert-type inequality related to the kernel of arc tangent function and a best possible constant factor is given, which is an extension of a published result. The equivalent forms and the operator expressions are also considered.

  13. Automatic determination of important mode-mode correlations in many-mode vibrational wave functions

    NASA Astrophysics Data System (ADS)

    König, Carolin; Christiansen, Ove

    2015-04-01

    We introduce new automatic procedures for parameterizing vibrational coupled cluster (VCC) and vibrational configuration interaction wave functions. Importance measures for individual mode combinations in the wave function are derived based on upper bounds to Hamiltonian matrix elements and/or the size of perturbative corrections derived in the framework of VCC. With a threshold, this enables an automatic, system-adapted way of choosing which mode-mode correlations are explicitly parameterized in the many-mode wave function. The effect of different importance measures and thresholds is investigated for zero-point energies and infrared spectra for formaldehyde and furan. Furthermore, the direct link between important mode-mode correlations and coordinates is illustrated employing water clusters as examples: Using optimized coordinates, a larger number of mode combinations can be neglected in the correlated many-mode vibrational wave function than with normal coordinates for the same accuracy. Moreover, the fraction of important mode-mode correlations compared to the total number of correlations decreases with system size. This underlines the potential gain in efficiency when using optimized coordinates in combination with a flexible scheme for choosing the mode-mode correlations included in the parameterization of the correlated many-mode vibrational wave function. All in all, it is found that the introduced schemes for parameterizing correlated many-mode vibrational wave functions lead to at least as systematic and accurate calculations as those using more standard and straightforward excitation level definitions. This new way of defining approximate calculations offers potential for future calculations on larger systems.

  14. MM-ISMSA: An Ultrafast and Accurate Scoring Function for Protein-Protein Docking.

    PubMed

    Klett, Javier; Núñez-Salgado, Alfonso; Dos Santos, Helena G; Cortés-Cabrera, Álvaro; Perona, Almudena; Gil-Redondo, Rubén; Abia, David; Gago, Federico; Morreale, Antonio

    2012-09-11

    An ultrafast and accurate scoring function for protein-protein docking is presented. It includes (1) a molecular mechanics (MM) part based on a 12-6 Lennard-Jones potential; (2) an electrostatic component based on an implicit solvent model (ISM) with individual desolvation penalties for each partner in the protein-protein complex plus a hydrogen bonding term; and (3) a surface area (SA) contribution to account for the loss of water contacts upon protein-protein complex formation. The accuracy and performance of the scoring function, termed MM-ISMSA, have been assessed by (1) comparing the total binding energies, the electrostatic term, and its components (charge-charge and individual desolvation energies), as well as the per residue contributions, to results obtained with well-established methods such as APBSA or MM-PB(GB)SA for a set of 1242 decoy protein-protein complexes and (2) testing its ability to recognize the docking solution closest to the experimental structure as that providing the most favorable total binding energy. For this purpose, a test set consisting of 15 protein-protein complexes with known 3D structure mixed with 10 decoys for each complex was used. The correlation between the values afforded by MM-ISMSA and those from the other methods is quite remarkable (r(2) ∼ 0.9), and only 0.2-5.0 s (depending on the number of residues) are spent on a single calculation including an all vs all pairwise energy decomposition. On the other hand, MM-ISMSA correctly identifies the best docking solution as that closest to the experimental structure in 80% of the cases. Finally, MM-ISMSA can process molecular dynamics trajectories and reports the results as averaged values with their standard deviations. MM-ISMSA has been implemented as a plugin to the widely used molecular graphics program PyMOL, although it can also be executed in command-line mode. MM-ISMSA is distributed free of charge to nonprofit organizations.

  15. A feasibility study for measuring accurate tendon displacements using an audio-based Fourier analysis of pulsed-wave Doppler ultrasound signals.

    PubMed

    Stegman, K J; Podhorodeski, R P; Park, E J

    2009-01-01

    The accuracy of Pulsed-Wave Doppler Ultrasound displacement measurements of a slow moving "tendon-like" string was investigated in this study. This was accomplished by estimating string displacements using an audio-based Fourier analysis of a Pulsed-Wave Doppler signal from a commercial ultrasound scanner. Our feasibility study showed that the proposed technique is much more accurate at estimating the actual string displacement in comparison to the scanner's onboard software. Furthermore, this study also shows that a real-time Doppler data acquisition from an ultrasound scanner is possible for the ultimate purpose of real-time biological tendon displacement monitoring.

  16. Analytic Beyond-Mean-Field BEC Wave Functions

    NASA Astrophysics Data System (ADS)

    Dunn, Martin; Laing, W. Blake; Watson, Deborah K.; Loeser, John G.

    2006-05-01

    We present analytic N-body beyond-mean-field wave functions for Bose-Einstein condensates. This extends our previous beyond-mean-field energy calculations to the substantially more difficult problem of determining correlated N-body wave functions for a confined system. The tools used to achieve this have been carefully chosen to maximize the use of symmetry and minimize the dependence on numerical computation. We handle the huge number of interactions when N is large (˜N^2/2 two-body interactions) by bringing together three theoretical methods. These are dimensional perturbation theory, the FG method of Wilson et al, and the group theory of the symmetric group. The wave function is then used to derive the density profile of a condensate in a cylindrical trap.This method makes no assumptions regarding the form or strength of the interactions and is applicable to both small-N and large-N systems.

  17. Theoretical investigation of impurity scattering limited mobility in quantum wells: The influence of wave-function modeling

    NASA Astrophysics Data System (ADS)

    Thobel, J. L.; Baudry, L.; Dessenne, F.; Charef, M.; Fauquembergue, R.

    1993-01-01

    A theoretical investigation of the impurity scattering limited mobility in quantum wells is presented. Emphasis is put on the influence of wave-function modeling, since the literature about this topic is contradictory. For an infinite square well, Dirac and sine wave functions yield the same evolutions of the mobility with temperature, carrier density, and well width. These results contradict those published by Lee [J. Appl. Phys. 54, 6995 (1983)], which are shown to be wrong. Self-consistent wave functions have also been used to compute the mobility in finite barrier height quantum wells. A strong influence of the presence of electrons inside the doped barrier has been demonstrated. It is suggested that, although simple models are useful for qualitative discussions, accurate evaluation of mobility requires a reasonably realistic description of wave functions.

  18. Wave propagation of functionally graded material plates in thermal environments.

    PubMed

    Sun, Dan; Luo, Song-Nan

    2011-12-01

    The wave propagation of an infinite functionally graded plate in thermal environments is studied using the higher-order shear deformation plate theory. The thermal effects and temperature-dependent material properties are both taken into account. The temperature field considered is assumed to be a uniform distribution over the plate surface and varied in the thickness direction only. Material properties are assumed to be temperature-dependent, and graded in the thickness direction according to a simple power law distribution in terms of the volume fractions of the constituents. Considering the effects of transverse shear deformation and rotary inertia, the governing equations of the wave propagation in the functionally graded plate are derived by using the Hamilton's principle. The analytic dispersion relation of the functionally graded plate is obtained by solving an eigenvalue problem. Numerical examples show that the characteristics of wave propagation in the functionally graded plate are relates to the volume fraction index and thermal environment of the functionally graded plate. The influences of the volume fraction distributions and temperature on wave propagation of functionally graded plate are discussed in detail. The results carried out can be used in the ultrasonic inspection techniques and structural health monitoring.

  19. Embedding beyond electrostatics—The role of wave function confinement

    NASA Astrophysics Data System (ADS)

    Nâbo, Lina J.; Olsen, Jógvan Magnus Haugaard; Holmgaard List, Nanna; Solanko, Lukasz M.; Wüstner, Daniel; Kongsted, Jacob

    2016-09-01

    We study excited states of cholesterol in solution and show that, in this specific case, solute wave-function confinement is the main effect of the solvent. This is rationalized on the basis of the polarizable density embedding scheme, which in addition to polarizable embedding includes non-electrostatic repulsion that effectively confines the solute wave function to its cavity. We illustrate how the inclusion of non-electrostatic repulsion results in a successful identification of the intense π → π∗ transition, which was not possible using an embedding method that only includes electrostatics. This underlines the importance of non-electrostatic repulsion in quantum-mechanical embedding-based methods.

  20. Evolution of wave function in a dissipative system

    NASA Technical Reports Server (NTRS)

    Yu, Li-Hua; Sun, Chang-Pu

    1994-01-01

    For a dissipative system with Ohmic friction, we obtain a simple and exact solution for the wave function of the system plus the bath. It is described by the direct product in two independent Hilbert space. One of them is described by an effective Hamiltonian, the other represents the effect of the bath, i.e., the Brownian motion, thus clarifying the structure of the wave function of the system whose energy is dissipated by its interaction with the bath. No path integral technology is needed in this treatment. The derivation of the Weisskopf-Wigner line width theory follows easily.

  1. Arterial Input Function Placement for Accurate CT Perfusion Map Construction in Acute Stroke

    PubMed Central

    Ferreira, Rafael M.; Lev, Michael H.; Goldmakher, Gregory V.; Kamalian, Shahmir; Schaefer, Pamela W.; Furie, Karen L.; Gonzalez, R. Gilberto; Sanelli, Pina C.

    2013-01-01

    OBJECTIVE The objective of our study was to evaluate the effect of varying arterial input function (AIF) placement on the qualitative and quantitative CT perfusion parameters. MATERIALS AND METHODS Retrospective analysis of CT perfusion data was performed on 14 acute stroke patients with a proximal middle cerebral artery (MCA) clot. Cerebral blood flow (CBF), cerebral blood volume (CBV), and mean transit time (MTT) maps were constructed using a systematic method by varying only the AIF placement in four positions relative to the MCA clot including proximal and distal to the clot in the ipsilateral and contralateral hemispheres. Two postprocessing software programs were used to evaluate the effect of AIF placement on perfusion parameters using a delay-insensitive deconvolution method compared with a standard deconvolution method. RESULTS One hundred sixty-eight CT perfusion maps were constructed for each software package. Both software programs generated a mean CBF at the infarct core of < 12 mL/100 g/min and a mean CBV of < 2 mL/100 g for AIF placement proximal to the clot in the ipsilateral hemisphere and proximal and distal to the clot in the contralateral hemisphere. For AIF placement distal to the clot in the ipsilateral hemisphere, the mean CBF significantly increased to 17.3 mL/100 g/min with delay-insensitive software and to 19.4 mL/100 g/min with standard software (p < 0.05). The mean MTT was significantly decreased for this AIF position. Furthermore, this AIF position yielded qualitatively different parametric maps, being most pronounced with MTT and CBF. Overall, CBV was least affected by AIF location. CONCLUSION For postprocessing of accurate quantitative CT perfusion maps, laterality of the AIF location is less important than avoiding AIF placement distal to the clot as detected on CT angiography. This pitfall is less severe with deconvolution-based software programs using a delay-insensitive technique than with those using a standard deconvolution

  2. Numerical modeling of wave propagation in functionally graded materials using time-domain spectral Chebyshev elements

    NASA Astrophysics Data System (ADS)

    Hedayatrasa, Saeid; Bui, Tinh Quoc; Zhang, Chuanzeng; Lim, Chee Wah

    2014-02-01

    Numerical modeling of the Lamb wave propagation in functionally graded materials (FGMs) by a two-dimensional time-domain spectral finite element method (SpFEM) is presented. The high-order Chebyshev polynomials as approximation functions are used in the present formulation, which provides the capability to take into account the through thickness variation of the material properties. The efficiency and accuracy of the present model with one and two layers of 5th order spectral elements in modeling wave propagation in FGM plates are analyzed. Different excitation frequencies in a wide range of 28-350 kHz are investigated, and the dispersion properties obtained by the present model are verified by reference results. The through thickness wave structure of two principal Lamb modes are extracted and analyzed by the symmetry and relative amplitude of the vertical and horizontal oscillations. The differences with respect to Lamb modes generated in homogeneous plates are explained. Zero-crossing and wavelet signal processing-spectrum decomposition procedures are implemented to obtain phase and group velocities and their dispersion properties. So it is attested how this approach can be practically employed for simulation, calibration and optimization of Lamb wave based nondestructive evaluation techniques for the FGMs. The capability of modeling stress wave propagation through the thickness of an FGM specimen subjected to impact load is also investigated, which shows that the present method is highly accurate as compared with other existing reference data.

  3. A non-empirical, parameter-free, hybrid functional for accurate calculations of optoelectronic properties of finite systems

    NASA Astrophysics Data System (ADS)

    Brawand, Nicholas; Vörös, Márton; Govoni, Marco; Galli, Giulia

    The accurate prediction of optoelectronic properties of molecules and solids is a persisting challenge for current density functional theory (DFT) based methods. We propose a hybrid functional where the mixing fraction of exact and local exchange is determined by a non-empirical, system dependent function. This functional yields ionization potentials, fundamental and optical gaps of many, diverse systems in excellent agreement with experiments, including organic and inorganic molecules and nanocrystals. We further demonstrate that the newly defined hybrid functional gives the correct alignment between the energy level of the exemplary TTF-TCNQ donor-acceptor system. DOE-BES: DE-FG02-06ER46262.

  4. Surface acoustic wave depth profiling of a functionally graded material

    SciTech Connect

    Goossens, Jozefien; Leclaire, Philippe; Xu Xiaodong; Glorieux, Christ; Martinez, Loic; Sola, Antonella; Siligardi, Cristina; Cannillo, Valeria; Van der Donck, Tom; Celis, Jean-Pierre

    2007-09-01

    The potential and limitations of Rayleigh wave spectroscopy to characterize the elastic depth profile of heterogeneous functional gradient materials are investigated by comparing simulations of the surface acoustic wave dispersion curves of different profile-spectrum pairs. This inverse problem is shown to be quite ill posed. The method is then applied to extract information on the depth structure of a glass-ceramic (alumina) functionally graded material from experimental data. The surface acoustic wave analysis suggests the presence of a uniform coating region consisting of a mixture of Al{sub 2}O{sub 3} and glass, with a sharp transition between the coating and the substrate. This is confirmed by scanning electron microscope with energy dispersive x-ray analysis.

  5. Accurate localization of supernumerary mediastinal parathyroid adenomas by a combination of structural and functional imaging.

    PubMed

    Mackie, G C; Schlicht, S M

    2004-09-01

    Reoperation for refractory or recurrent hyperparathyroidism following parathyroidectomy carries the potential for increased morbidity and the possibility of failure to localize and remove the lesion intraoperatively. Reported herein are three cases demonstrating the combined use of sestamibi scintigraphy, CT and MR for accurate localization of mediastinal parathyroid adenomas.

  6. Source Time Function of P-wave Acceleration

    NASA Astrophysics Data System (ADS)

    Chen, K. J.

    2015-12-01

    In this study, the site effect of time function of the Taiwan area will be invested. The recorded response function of a single earthquake will be calculated by Complex Demodulation. The path effect of each event-station pair will be estimated by using the forward method with a 3-D attenuation structure. After removing the path effect, the source frequency function of each single event will be obtained by averaging the whole station gotten. Using this source time function to calculate the path effect of the all stations, the theoretic received time frequency function can be obtained. The difference between this theoretic function and the recorded function is the site effect function of the single station. The characterics of the site effect in Taiwan area will be analyzed. Recalculate the path effect and remove the site effect of each station to get the new source time function of P-wave acceleration.

  7. Wave Function Arbitrariness of Noninteracting Fermion Model in Quantal Density Functional Theory^1(QDFT)

    NASA Astrophysics Data System (ADS)

    Slamet, Marlina; Sahni, Viraht

    2006-03-01

    In the QDFT mapping from a ground or excited state of the interacting system to one of noninteracting fermions in a particular excited state with equivalent density, there is an arbitrariness in the wave function of the model system. For example, in the case of a two-electron atom, the mapping to the excited singlet 2^1S state of the model system, there are three wave functions that lead to the same density: two single Slater determinants of the orbitals that are eigen functions of only Sz, and a linear combination of Slater determinants of these orbitals that is an eigen function of both Sz and S^2. Neither of the wave functions is more appropriate than the other, since all three wave functions deliver the same density. However, based on the choice of wave function, the structure of the corresponding Fermi and Coulomb holes, and therefore the values of the resulting Pauli and Coulomb correlation energies, will differ. Their sum, the Fermi-Coulomb holes, and the Pauli-Coulomb energy, remains unchanged. The wave function arbitrariness will be demonstrated via the Hooke's atom.1 Quantal Density Functional Theory, V. Sahni (Springer-Verlag, 2004).

  8. Calculations of properties of screened He-like systems using correlated wave functions.

    PubMed

    Dai, S T; Solovyova, A; Winkler, P

    2001-07-01

    The purpose of the present study is twofold. First, the techniques of correlated wave functions for two-electron systems have been extended to obtain results for P and D states in a screening environment, and in particular for Debye screening. In these calculations, the satisfaction of both the quantum virial theorem and a related sum rule has been enforced and found to provide a high degree of stability of the solutions. Second, in order to facilitate the general use of correlated wave functions in combination with sum rule stability criteria, a rather systematic computational approach to this notoriously cumbersome method has been developed and thoroughly discussed here. Accurate calculations for few-electron systems are of interest to plasma diagnostics; in particular, when inaccuracies in binding energies are drastically magnified as they occur in exponents of Boltzmann factors.

  9. Calculations of properties of screened He-like systems using correlated wave functions.

    PubMed

    Dai, S T; Solovyova, A; Winkler, P

    2001-07-01

    The purpose of the present study is twofold. First, the techniques of correlated wave functions for two-electron systems have been extended to obtain results for P and D states in a screening environment, and in particular for Debye screening. In these calculations, the satisfaction of both the quantum virial theorem and a related sum rule has been enforced and found to provide a high degree of stability of the solutions. Second, in order to facilitate the general use of correlated wave functions in combination with sum rule stability criteria, a rather systematic computational approach to this notoriously cumbersome method has been developed and thoroughly discussed here. Accurate calculations for few-electron systems are of interest to plasma diagnostics; in particular, when inaccuracies in binding energies are drastically magnified as they occur in exponents of Boltzmann factors. PMID:11461411

  10. Simulation of wind wave growth with reference source functions

    NASA Astrophysics Data System (ADS)

    Badulin, Sergei I.; Zakharov, Vladimir E.; Pushkarev, Andrei N.

    2013-04-01

    We present results of extensive simulations of wind wave growth with the so-called reference source function in the right-hand side of the Hasselmann equation written as follows First, we use Webb's algorithm [8] for calculating the exact nonlinear transfer function Snl. Second, we consider a family of wind input functions in accordance with recent consideration [9] ( )s S = ?(k)N , ?(k) = ? ? ?- f (?). in k 0 ?0 in (2) Function fin(?) describes dependence on angle ?. Parameters in (2) are tunable and determine magnitude (parameters ?0, ?0) and wave growth rate s [9]. Exponent s plays a key role in this study being responsible for reference scenarios of wave growth: s = 4-3 gives linear growth of wave momentum, s = 2 - linear growth of wave energy and s = 8-3 - constant rate of wave action growth. Note, the values are close to ones of conventional parameterizations of wave growth rates (e.g. s = 1 for [7] and s = 2 for [5]). Dissipation function Sdiss is chosen as one providing the Phillips spectrum E(?) ~ ?5 at high frequency range [3] (parameter ?diss fixes a dissipation scale of wind waves) Sdiss = Cdissμ4w?N (k)θ(? - ?diss) (3) Here frequency-dependent wave steepness μ2w = E(?,?)?5-g2 makes this function to be heavily nonlinear and provides a remarkable property of stationary solutions at high frequencies: the dissipation coefficient Cdiss should keep certain value to provide the observed power-law tails close to the Phillips spectrum E(?) ~ ?-5. Our recent estimates [3] give Cdiss ? 2.0. The Hasselmann equation (1) with the new functions Sin, Sdiss (2,3) has a family of self-similar solutions of the same form as previously studied models [1,3,9] and proposes a solid basis for further theoretical and numerical study of wave evolution under action of all the physical mechanisms: wind input, wave dissipation and nonlinear transfer. Simulations of duration- and fetch-limited wind wave growth have been carried out within the above model setup to check its

  11. How close can we get waves to wave functions, including potential?

    NASA Astrophysics Data System (ADS)

    Faletič, Sergej

    2016-05-01

    In the following article we show that mechanical waves on a braced string can have the same shapes as important wave functions in introductory quantum mechanics. A braced string is a string with additional transversal springs that serve as external "potential". The aim is not to suggest teaching quantum mechanics with these analogies. Instead, the aim is to provide students with some additional relevant experience in wave mechanics before they are introduced to quantum mechanics. We show how this experience can be used in a constructivist sense as the basis for building quantum concepts. We consider energy transfer along such string and show that penetration of a wave into a region with high "potential" is not unexpected. We also consider energy transfer between two such strings and show that it can appear point-like even though the wave is an extended object. We also suggest that applying quantization of energy transfer to wave phenomena can explain some of the more difficult to accept features of quantum mechanics.

  12. Crustal structure of North Dakota from joint inversion of surface wave dispersion and teleseismic P-wave reciever functions

    NASA Astrophysics Data System (ADS)

    Walsh, Braden Michael

    Studying and determining crustal structure of the Earth is important for understanding the interior of the Earth. Using methods like receiver functions and surface wave dispersion allows the determination of differences in structure and composition through the crust. Jointly inverting receiver functions and surface wave dispersion reduces the error and over-interpretation of the crustal structure estimation. Receiver functions and surface wave dispersion invert well together because receiver functions are very sensitive to velocity contrasts and vertical travel times, and surface wave dispersion is sensitive to average velocity and insensitive to sharp velocity contrasts. By jointly inverting receiver functions and surface wave dispersion, shear wave velocity profiles can be created to determine the properties of the crustal structure and velocity contrasts. With the use of IRIS Transportable Array stations data throughout the United States, this thesis takes a closer look at the crustal structure of North Dakota through the joint inversion of surface wave dispersion and teleseismic P-wave receiver functions. The receiver functions in North Dakota show shallow sediment effects that affect the joint inversion process. In western North Dakota the Williston basin and in eastern North Dakota the Red River Valley cause ringing effects in the receiver functions. The shallow sediments in North Dakota control and overpower the rest of the crustal signal in the receiver functions, and thus affect the ability of determining the crustal shear wave velocity structure of North Dakota through the joint inversion of receiver functions and surface wave dispersion, thus the use of background geology is necessary.

  13. Evaluation techniques for Gutzwiller wave functions in finite dimensions

    NASA Astrophysics Data System (ADS)

    Kaczmarczyk, Jan; Schickling, Tobias; Bünemann, Jörg

    2015-09-01

    We give a comprehensive introduction into a diagrammatic method that allows for the evaluation of Gutzwiller wave functions in finite spatial dimensions. We discuss in detail some numerical schemes that turned out to be useful in the real-space evaluation of the diagrams. The method is applied to the problem of d-wave superconductivity in a two-dimensional single-band Hubbard model. Here, we discuss in particular the role of long-range contributions in our diagrammatic expansion. We further reconsider our previous analysis on the kinetic energy gain in the superconducting state.

  14. Boundary condition determined wave functions for the ground states of one- and two-electron homonuclear molecules

    NASA Astrophysics Data System (ADS)

    Patil, S. H.; Tang, K. T.; Toennies, J. P.

    1999-10-01

    Simple analytical wave functions satisfying appropriate boundary conditions are constructed for the ground states of one-and two-electron homonuclear molecules. Both the asymptotic condition when one electron is far away and the cusp condition when the electron coalesces with a nucleus are satisfied by the proposed wave function. For H2+, the resulting wave function is almost identical to the Guillemin-Zener wave function which is known to give very good energies. For the two electron systems H2 and He2++, the additional electron-electron cusp condition is rigorously accounted for by a simple analytic correlation function which has the correct behavior not only for r12→0 and r12→∞ but also for R→0 and R→∞, where r12 is the interelectronic distance and R, the internuclear distance. Energies obtained from these simple wave functions agree within 2×10-3 a.u. with the results of the most sophisticated variational calculations for all R and for all systems studied. This demonstrates that rather simple physical considerations can be used to derive very accurate wave functions for simple molecules thereby avoiding laborious numerical variational calculations.

  15. The ``primitive'' wave function in the theory of intermolecular interactions

    NASA Astrophysics Data System (ADS)

    Kutzelnigg, Werner

    1980-07-01

    The concept of the primitive wave function for a supermolecule consisting of interacting subsystems is critically analyzed. The distinction between formal and genuine primitive functions is stressed. The concept of uniformly complete basis sets as contrasted to simply complete basis is introduced. Primitive basis sets are defined and shown not to be uniformly complete for the expansion of the supersystem wave function while 'full supersystem basis sets' are. The conditions are specified under which a supersystem wave function can be decomposed into its 'primitive components' corresponding to different partitions of the electrons among the subsystems. These primitive components satisfy the Schrödinger equation asymptotically. The matrix representation of the Hamiltonian (both the full supersystem Hamiltonian H and the zeroth order Hamiltonian Ho) in terms of these partitions is analyzed. It is shown that in the standard application of RS-perturbation theory to intermolecular forces (the polarization approximation) the limiting processes λ→1 and R→∞ do not commute, that the λ-series is not uniformly convergent with respect to R and that the wave function to any finite order in λ is genuinely primitive. The symmetrized polarization approximation is justified for the 'coasymptotic ground state' in certain cases and a 'symmetrized polarization approximation with shifted eigenvalues' is proposed that connects the lowest eigenvalue of Ho with the physical ground state. A justification of simplified schemes in the region of 'small exchange' is given and alternative perturbation schemes are discussed. Finally the use of the primitive function in variational treatments is outlined. One advantage is that a genuinely (not a formally) primitive function is uniformly expandable in a primitive basis set.

  16. Local properties of three-body atomic wave functions

    SciTech Connect

    Krivec, R.; Mandelzweig, V. B.; Varga, K.

    2000-06-01

    The local properties and accuracy of the positronium negative-ion (Ps{sup -}) ground-state wave functions obtained by the stochastic variational method (SVM) and by direct solution of the Schroedinger equation with the help of the correlation-function hyperspherical-harmonic method (CFHHM) are studied and compared. Though the energy, calculated by both methods, agrees to up to ten digits, the amplitudes of the values of the operator D=H{psi}/E{psi}-1, characterizing local deviation of the wave function from its true value, in all of the coordinate space in the SVM are consistently larger (by up to five orders of magnitude) than in the CFHHM, despite the fact that the SVM observables except <{delta}(r{sub k})> converge to significantly more digits than the CFHHM observables for their respective selected bases. (c) 2000 The American Physical Society.

  17. Love waves in functionally graded piezoelectric materials by stiffness matrix method.

    PubMed

    Ben Salah, Issam; Wali, Yassine; Ben Ghozlen, Mohamed Hédi

    2011-04-01

    A numerical matrix method relative to the propagation of ultrasonic guided waves in functionally graded piezoelectric heterostructure is given in order to make a comparative study with the respective performances of analytical methods proposed in literature. The preliminary obtained results show a good agreement, however numerical approach has the advantage of conceptual simplicity and flexibility brought about by the stiffness matrix method. The propagation behaviour of Love waves in a functionally graded piezoelectric material (FGPM) is investigated in this article. It involves a thin FGPM layer bonded perfectly to an elastic substrate. The inhomogeneous FGPM heterostructure has been stratified along the depth direction, hence each state can be considered as homogeneous and the ordinary differential equation method is applied. The obtained solutions are used to study the effect of an exponential gradient applied to physical properties. Such numerical approach allows applying different gradient variation for mechanical and electrical properties. For this case, the obtained results reveal opposite effects. The dispersive curves and phase velocities of the Love wave propagation in the layered piezoelectric film are obtained for electrical open and short cases on the free surface, respectively. The effect of gradient coefficients on coupled electromechanical factor, on the stress fields, the electrical potential and the mechanical displacement are discussed, respectively. Illustration is achieved on the well known heterostructure PZT-5H/SiO(2), the obtained results are especially useful in the design of high-performance acoustic surface devices and accurately prediction of the Love wave propagation behaviour.

  18. Resonating valence bond wave functions and classical interacting dimer models.

    PubMed

    Damle, Kedar; Dhar, Deepak; Ramola, Kabir

    2012-06-15

    We relate properties of nearest-neighbor resonating valence-bond (NNRVB) wave functions for SU(g) spin systems on two-dimensional bipartite lattices to those of fully packed interacting classical dimer models on the same lattice. The interaction energy can be expressed as a sum of n-body potentials V(n), which are recursively determined from the NNRVB wave function on finite subgraphs of the original lattice. The magnitude of the n-body interaction V(n) (n>1) is of order O(g(-(n-1))) for small g(-1). The leading term is a two-body nearest-neighbor interaction V2(g) favoring two parallel dimers on elementary plaquettes. For SU(2) spins, using our calculated value of V2(g=2), we find that the long-distance behavior of the bond-energy correlation function is dominated by an oscillatory term that decays as 1/|r|α with α≈1.22. This result is in remarkable quantitative agreement with earlier direct numerical studies of the corresponding wave function, which give α≈1.20. PMID:23004328

  19. The acoustical Klein-Gordon equation: the wave-mechanical step and barrier potential functions.

    PubMed

    Forbes, Barbara J; Pike, E Roy; Sharp, David B

    2003-09-01

    The transformed form of the Webster equation is investigated. Usually described as analogous to the Schrödinger equation of quantum mechanics, it is noted that the second-order time dependency defines a Klein-Gordon problem. This "acoustical Klein-Gordon equation" is analyzed with particular reference to the acoustical properties of wave-mechanical potential functions, U(x), that give rise to geometry-dependent dispersions at rapid variations in tract cross section. Such dispersions are not elucidated by other one-dimensional--cylindrical or conical--duct models. Since Sturm-Liouville analysis is not appropriate for inhomogeneous boundary conditions, the exact solution of the Klein-Gordon equation is achieved through a Green's-function methodology referring to the transfer matrix of an arbitrary string of square potential functions, including a square barrier equivalent to a radiation impedance. The general conclusion of the paper is that, in the absence of precise knowledge of initial conditions on the area function, any given potential function will map to a multiplicity of area functions of identical relative resonance characteristics. Since the potential function maps uniquely to the acoustical output, it is suggested that the one-dimensional wave physics is both most accurately and most compactly described within the Klein-Gordon framework.

  20. Quantum Chemistry on Quantum Computers: A Polynomial-Time Quantum Algorithm for Constructing the Wave Functions of Open-Shell Molecules.

    PubMed

    Sugisaki, Kenji; Yamamoto, Satoru; Nakazawa, Shigeaki; Toyota, Kazuo; Sato, Kazunobu; Shiomi, Daisuke; Takui, Takeji

    2016-08-18

    Quantum computers are capable to efficiently perform full configuration interaction (FCI) calculations of atoms and molecules by using the quantum phase estimation (QPE) algorithm. Because the success probability of the QPE depends on the overlap between approximate and exact wave functions, efficient methods to prepare accurate initial guess wave functions enough to have sufficiently large overlap with the exact ones are highly desired. Here, we propose a quantum algorithm to construct the wave function consisting of one configuration state function, which is suitable for the initial guess wave function in QPE-based FCI calculations of open-shell molecules, based on the addition theorem of angular momentum. The proposed quantum algorithm enables us to prepare the wave function consisting of an exponential number of Slater determinants only by a polynomial number of quantum operations.

  1. Quantum Chemistry on Quantum Computers: A Polynomial-Time Quantum Algorithm for Constructing the Wave Functions of Open-Shell Molecules.

    PubMed

    Sugisaki, Kenji; Yamamoto, Satoru; Nakazawa, Shigeaki; Toyota, Kazuo; Sato, Kazunobu; Shiomi, Daisuke; Takui, Takeji

    2016-08-18

    Quantum computers are capable to efficiently perform full configuration interaction (FCI) calculations of atoms and molecules by using the quantum phase estimation (QPE) algorithm. Because the success probability of the QPE depends on the overlap between approximate and exact wave functions, efficient methods to prepare accurate initial guess wave functions enough to have sufficiently large overlap with the exact ones are highly desired. Here, we propose a quantum algorithm to construct the wave function consisting of one configuration state function, which is suitable for the initial guess wave function in QPE-based FCI calculations of open-shell molecules, based on the addition theorem of angular momentum. The proposed quantum algorithm enables us to prepare the wave function consisting of an exponential number of Slater determinants only by a polynomial number of quantum operations. PMID:27499026

  2. Configuration interaction wave functions: A seniority number approach

    SciTech Connect

    Alcoba, Diego R.; Torre, Alicia; Lain, Luis; Massaccesi, Gustavo E.; Oña, Ofelia B.

    2014-06-21

    This work deals with the configuration interaction method when an N-electron Hamiltonian is projected on Slater determinants which are classified according to their seniority number values. We study the spin features of the wave functions and the size of the matrices required to formulate states of any spin symmetry within this treatment. Correlation energies associated with the wave functions arising from the seniority-based configuration interaction procedure are determined for three types of molecular orbital basis: canonical molecular orbitals, natural orbitals, and the orbitals resulting from minimizing the expectation value of the N-electron seniority number operator. The performance of these bases is analyzed by means of numerical results obtained from selected N-electron systems of several spin symmetries. The comparison of the results highlights the efficiency of the molecular orbital basis which minimizes the mean value of the seniority number for a state, yielding energy values closer to those provided by the full configuration interaction procedure.

  3. Spin-orbit decomposition of ab initio nuclear wave functions

    NASA Astrophysics Data System (ADS)

    Johnson, Calvin W.

    2015-03-01

    Although the modern shell-model picture of atomic nuclei is built from single-particle orbits with good total angular momentum j , leading to j -j coupling, decades ago phenomenological models suggested that a simpler picture for 0 p -shell nuclides can be realized via coupling of the total spin S and total orbital angular momentum L . I revisit this idea with large-basis, no-core shell-model calculations using modern ab initio two-body interactions and dissect the resulting wave functions into their component L - and S -components. Remarkably, there is broad agreement with calculations using the phenomenological Cohen-Kurath forces, despite a gap of nearly 50 years and six orders of magnitude in basis dimensions. I suggest that L -S decomposition may be a useful tool for analyzing ab initio wave functions of light nuclei, for example, in the case of rotational bands.

  4. Measurement and Shaping of Biphoton Spectral Wave Functions.

    PubMed

    Tischler, N; Büse, A; Helt, L G; Juan, M L; Piro, N; Ghosh, J; Steel, M J; Molina-Terriza, G

    2015-11-01

    In this work we present a simple method to reconstruct the complex spectral wave function of a biphoton, and hence gain complete information about the spectral and temporal properties of a photon pair. The technique, which relies on quantum interference, is applicable to biphoton states produced with a monochromatic pump when a shift of the pump frequency produces a shift in the relative frequencies contributing to the biphoton. We demonstrate an example of such a situation in type-II parametric down conversion allowing arbitrary paraxial spatial pump and detection modes. Moreover, our test cases demonstrate the possibility to shape the spectral wave function. This is achieved by choosing the spatial mode of the pump and of the detection modes, and takes advantage of spatiotemporal correlations.

  5. Singlet Mott state simulating the bosonic Laughlin wave function

    NASA Astrophysics Data System (ADS)

    Lian, Biao; Zhang, Shoucheng

    2014-01-01

    We study properties of a class of spin-singlet Mott states for arbitrary spin S bosons on a lattice, with particle number per cite n =S/l+1, where l is a positive integer. We show that such a singlet Mott state can be mapped to a bosonic Laughlin wave function on a sphere with a finite number of particles at filling ν =1/2l. Spin, particle, and hole excitations in the Mott state are discussed, among which the hole excitation can be mapped to the quasihole of the bosonic Laughlin wave function. We show that this singlet Mott state can be realized in a cold-atom system on an optical lattice and can be identified using Bragg spectroscopy and Stern-Gerlach techniques. This class of singlet Mott states may be generalized to map to bosonic Laughlin states with filling ν =q/2l.

  6. Singlet Mott State Simulating the Bosonic Laughlin Wave Function

    NASA Astrophysics Data System (ADS)

    Lian, Biao; Zhang, Shou-Cheng

    2014-03-01

    We study properties of a class of spin singlet Mott states for arbitrary spin S bosons on a lattice, with particle number per cite n = S / l + 1 , where l is a positive integer. We show that such a singlet Mott state can be mapped to a bosonic Laughlin wave function on the sphere with a finite number of particles at filling ν = 1 / 2 l . Bosonic spinons, particle and hole excitations in the Mott state are discussed, among which the hole excitation can be mapped to the quasi-hole of the bosonic Laughlin wave function. We show that this singlet Mott state can be realized in a cold atom system on optical lattice, and can be identified using Bragg spectroscopy and Stern-Gerlach techniques. This class of singlet Mott states may be generalized to simulate bosonic Laughlin states with filling ν = q / 2 l .

  7. Embedding beyond electrostatics-The role of wave function confinement.

    PubMed

    Nåbo, Lina J; Olsen, Jógvan Magnus Haugaard; Holmgaard List, Nanna; Solanko, Lukasz M; Wüstner, Daniel; Kongsted, Jacob

    2016-09-14

    We study excited states of cholesterol in solution and show that, in this specific case, solute wave-function confinement is the main effect of the solvent. This is rationalized on the basis of the polarizable density embedding scheme, which in addition to polarizable embedding includes non-electrostatic repulsion that effectively confines the solute wave function to its cavity. We illustrate how the inclusion of non-electrostatic repulsion results in a successful identification of the intense π → π(∗) transition, which was not possible using an embedding method that only includes electrostatics. This underlines the importance of non-electrostatic repulsion in quantum-mechanical embedding-based methods. PMID:27634246

  8. No-boundary wave function for two-field inflation

    NASA Astrophysics Data System (ADS)

    Hwang, Dong-il; Kim, Soo A.; Yeom, Dong-han

    2015-06-01

    In this paper, we investigate the no-boundary wave function and the complex-valued instantons for two-field inflation models that have different masses. If there is a relatively massive direction, to classicalize the massive field, the solution should start from the slow direction with relatively larger vacuum energy. Therefore, the existence of the massive direction implies the increase of expected e-foldings. The most probable e-foldings are approximately N≃ {{({{m}2}/{{m}1})}2}× O(1) in the {{m}1}\\ll {{m}2} limit. Therefore, as long as there is a sufficient mass hierarchy, the no-boundary wave function can reasonably explain large e-foldings, so to speak, more than 50 e-foldings.

  9. Accurate Analysis and Characterization of Silicon Field Effect Transistor-Based Terahertz Wave Detector with Quasi-Plasma Two-Dimensional Electron Gas.

    PubMed

    Kim, Kwan Sung; Ryu, Min Woo; Lee, Jeong Seop; Kim, Kyung Rok

    2016-05-01

    We report the nonresonant plasmonic terahertz (THz) wave detector based on the silicon (Si) field effect transistor (FET) with a technology computer-aided design (TCAD) platform. The plasma wave behavior has been modeled by a quasi-plasma electron box as a two-dimensional electron gas (2DEG) in the channel of the FET. The incoming alternating current (AC) signal as the THz wave radiation can induce the direct-current (DC) voltage difference between the source and drain, which is called the photoresponse. For accurate analysis of the modulation and propagation of the channel electron density as the plasma wave, we have characterized the quasi-plasma 2DEG model with two key parameters, such as quasi-plasma 2DEG length (I(QP)) and density (N(QP)). By using our normalization method, I(QP) and N(QP) is defined exactly as extracting the average point of the electron density. We also investigate the performance enhancement of the plasmonic terahertz wave detector based on Si FET by scaling down the gate oxide thickness (t(ox)), which is a significant parameter of FET-based plasmonic terahertz detector for the channel electron density modulation. According to scaling down t(ox), the responsivity (R(v)) and noise equivalent power (NEP), which are the important performance metrics of the THz wave detector, have been enhanced. The proposed methodologies will provide the advanced physical analysis and structural design platform for developing the plasmonic terahertz detectors operating in nonresonant regime. PMID:27483817

  10. New density functional parameterizations to accurate calculations of electric field gradient variations among compounds.

    PubMed

    Santiago, Régis Tadeu; Haiduke, Roberto Luiz Andrade

    2015-10-30

    This research provides a performance investigation of density functional theory and also proposes new functional parameterizations to deal with electric field gradient (EFG) calculations at nuclear positions. The entire procedure is conducted within the four-component formalism. First, we noticed that traditional hybrid and long-range corrected functionals are more efficient in the description of EFG variations for a set of elements (indium, antimony, iodine, lutetium, and hafnium) among linear molecules. Thus, we selected the PBE0, B3LYP, and CAM-B3LYP functionals and promoted a reoptimization of their parameters for a better description of these EFG changes. The PBE0q variant developed here showed an overall promising performance in a validation test conducted with potassium, iodine, copper, and gold. In general, the correlation coefficients found in linear regressions between experimental nuclear quadrupole coupling constants and calculated EFGs are improved while the systematic EFG errors also decrease as a result of this reparameterization. PMID:26284820

  11. The distribution of highly stable millimeter-wave signals over different optical fiber links with accurate phase-correction

    NASA Astrophysics Data System (ADS)

    Liu, Zhangweiyi; Wang, Xiaocheng; Sun, Dongning; Dong, Yi; Hu, Weisheng

    2015-08-01

    We have demonstrated an optical generation of highly stable millimeter-wave signal distribution system, which transfers a 300GHz signal to two remote ends over different optical fiber links for signal stability comparison. The transmission delay variations of each fiber link caused by temperature and mechanical perturbations are compensated by high-precise phase-correction system. The residual phase noise between two remote end signals is detected by dual-heterodyne phase error transfer and reaches -46dBc/Hz at 1 Hz frequency offset from the carrier. The relative instability is 8×10-17 at 1000s averaging time.

  12. 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.

  13. Improving DOE-2's RESYS routine: User defined functions to provide more accurate part load energy use and humidity predictions

    SciTech Connect

    Henderson, Hugh I.; Parker, Danny; Huang, Yu J.

    2000-08-04

    In hourly energy simulations, it is important to properly predict the performance of air conditioning systems over a range of full and part load operating conditions. An important component of these calculations is to properly consider the performance of the cycling air conditioner and how it interacts with the building. This paper presents improved approaches to properly account for the part load performance of residential and light commercial air conditioning systems in DOE-2. First, more accurate correlations are given to predict the degradation of system efficiency at part load conditions. In addition, a user-defined function for RESYS is developed that provides improved predictions of air conditioner sensible and latent capacity at part load conditions. The user function also provides more accurate predictions of space humidity by adding ''lumped'' moisture capacitance into the calculations. The improved cooling coil model and the addition of moisture capacitance predicts humidity swings that are more representative of the performance observed in real buildings.

  14. Accurate and efficient calculation of discrete correlation functions and power spectra

    NASA Astrophysics Data System (ADS)

    Xu, Y. F.; Liu, J. M.; Zhu, W. D.

    2015-07-01

    Operational modal analysis (OMA), or output-only modal analysis, has been widely conducted especially when excitation applied on a structure is unknown or difficult to measure. Discrete cross-correlation functions and cross-power spectra between a reference data series and measured response data series are bases for OMA to identify modal properties of a structure. Such functions and spectra can be efficiently transformed from each other using the discrete Fourier transform (DFT) and inverse DFT (IDFT) based on the cross-correlation theorem. However, a direct application of the theorem and transforms, including the DFT and IDFT, can yield physically erroneous results due to periodic extension of the DFT on a function of a finite length to be transformed, which is false most of the time. Padding zero series to ends of data series before applying the theorem and transforms can reduce the errors, but the results are still physically erroneous. A new methodology is developed in this work to calculate discrete cross-correlation functions of non-negative time delays and associated cross-power spectra, referred to as half spectra, for OMA. The methodology can be extended to cross-correlation functions of any time delays and associated cross-power spectra, referred to as full spectra. The new methodology is computationally efficient due to use of the transforms. Data series are properly processed to avoid the errors caused by the periodic extension, and the resulting cross-correlation functions and associated cross-power spectra perfectly comply with their definitions. A coherence function, a convergence function, and a convergence index are introduced to evaluate qualities of measured cross-correlation functions and associated cross-power spectra. The new methodology was numerically and experimentally applied to an ideal two-degree-of-freedom (2-DOF) mass-spring-damper system and a damaged aluminum beam, respectively, and OMA was conducted using half spectra to estimate

  15. Accurate all-electron G0W0 quasiparticle energies employing the full-potential augmented plane-wave method

    NASA Astrophysics Data System (ADS)

    Nabok, Dmitrii; Gulans, Andris; Draxl, Claudia

    2016-07-01

    The G W approach of many-body perturbation theory has become a common tool for calculating the electronic structure of materials. However, with increasing number of published results, discrepancies between the values obtained by different methods and codes become more and more apparent. For a test set of small- and wide-gap semiconductors, we demonstrate how to reach the numerically best electronic structure within the framework of the full-potential linearized augmented plane-wave (FLAPW) method. We first evaluate the impact of local orbitals in the Kohn-Sham eigenvalue spectrum of the underlying starting point. The role of the basis-set quality is then further analyzed when calculating the G0W0 quasiparticle energies. Our results, computed with the exciting code, are compared to those obtained using the projector-augmented plane-wave formalism, finding overall good agreement between both methods. We also provide data produced with a typical FLAPW basis set as a benchmark for other G0W0 implementations.

  16. A simple and accurate grading system for orthoiodohippurate renal scans in the assessment of post-transplant renal function

    SciTech Connect

    Zaki, S.K.; Bretan, P.N.; Go, R.T.; Rehm, P.K.; Streem, S.B.; Novick, A.C. )

    1990-06-01

    Orthoiodohippurate renal scanning has proved to be a reliable, noninvasive method for the evaluation and followup of renal allograft function. However, a standardized system for grading renal function with this test is not available. We propose a simple grading system to distinguish the different functional phases of hippurate scanning in renal transplant recipients. This grading system was studied in 138 patients who were evaluated 1 week after renal transplantation. There was a significant correlation between the isotope renographic functional grade and clinical correlates of allograft function such as the serum creatinine level (p = 0.0001), blood urea nitrogen level (p = 0.0001), urine output (p = 0.005) and need for hemodialysis (p = 0.007). We recommend this grading system as a simple and accurate method to interpret orthoiodohippurate renal scans in the evaluation and followup of renal allograft recipients.

  17. An extended set of yeast-based functional assays accurately identifies human disease mutations

    PubMed Central

    Sun, Song; Yang, Fan; Tan, Guihong; Costanzo, Michael; Oughtred, Rose; Hirschman, Jodi; Theesfeld, Chandra L.; Bansal, Pritpal; Sahni, Nidhi; Yi, Song; Yu, Analyn; Tyagi, Tanya; Tie, Cathy; Hill, David E.; Vidal, Marc; Andrews, Brenda J.; Boone, Charles; Dolinski, Kara; Roth, Frederick P.

    2016-01-01

    We can now routinely identify coding variants within individual human genomes. A pressing challenge is to determine which variants disrupt the function of disease-associated genes. Both experimental and computational methods exist to predict pathogenicity of human genetic variation. However, a systematic performance comparison between them has been lacking. Therefore, we developed and exploited a panel of 26 yeast-based functional complementation assays to measure the impact of 179 variants (101 disease- and 78 non-disease-associated variants) from 22 human disease genes. Using the resulting reference standard, we show that experimental functional assays in a 1-billion-year diverged model organism can identify pathogenic alleles with significantly higher precision and specificity than current computational methods. PMID:26975778

  18. An extended set of yeast-based functional assays accurately identifies human disease mutations.

    PubMed

    Sun, Song; Yang, Fan; Tan, Guihong; Costanzo, Michael; Oughtred, Rose; Hirschman, Jodi; Theesfeld, Chandra L; Bansal, Pritpal; Sahni, Nidhi; Yi, Song; Yu, Analyn; Tyagi, Tanya; Tie, Cathy; Hill, David E; Vidal, Marc; Andrews, Brenda J; Boone, Charles; Dolinski, Kara; Roth, Frederick P

    2016-05-01

    We can now routinely identify coding variants within individual human genomes. A pressing challenge is to determine which variants disrupt the function of disease-associated genes. Both experimental and computational methods exist to predict pathogenicity of human genetic variation. However, a systematic performance comparison between them has been lacking. Therefore, we developed and exploited a panel of 26 yeast-based functional complementation assays to measure the impact of 179 variants (101 disease- and 78 non-disease-associated variants) from 22 human disease genes. Using the resulting reference standard, we show that experimental functional assays in a 1-billion-year diverged model organism can identify pathogenic alleles with significantly higher precision and specificity than current computational methods. PMID:26975778

  19. An extended set of yeast-based functional assays accurately identifies human disease mutations.

    PubMed

    Sun, Song; Yang, Fan; Tan, Guihong; Costanzo, Michael; Oughtred, Rose; Hirschman, Jodi; Theesfeld, Chandra L; Bansal, Pritpal; Sahni, Nidhi; Yi, Song; Yu, Analyn; Tyagi, Tanya; Tie, Cathy; Hill, David E; Vidal, Marc; Andrews, Brenda J; Boone, Charles; Dolinski, Kara; Roth, Frederick P

    2016-05-01

    We can now routinely identify coding variants within individual human genomes. A pressing challenge is to determine which variants disrupt the function of disease-associated genes. Both experimental and computational methods exist to predict pathogenicity of human genetic variation. However, a systematic performance comparison between them has been lacking. Therefore, we developed and exploited a panel of 26 yeast-based functional complementation assays to measure the impact of 179 variants (101 disease- and 78 non-disease-associated variants) from 22 human disease genes. Using the resulting reference standard, we show that experimental functional assays in a 1-billion-year diverged model organism can identify pathogenic alleles with significantly higher precision and specificity than current computational methods.

  20. Automatic and accurate measurements of P-wave and S-wave polarisation properties with a weighted multi-station complex polarisation analysis

    NASA Astrophysics Data System (ADS)

    de Meersman, K.; van der Baan, M.; Kendall, J.-M.; Jones, R. H.

    2003-04-01

    We present a weighted multi-station complex polarisation analysis to determine P-wave and S-wave polarisation properties of three-component seismic array data. Complex polarisation analysis of particle motion on seismic data was first introduced by Vidale (1986). In its original form, the method is an interpretation of the eigenvalue decomposition of a 3 by 3, complex data-covariance matrix. We have extended the definition of the data-covariance matrix (C) to C=X^HW-1 X, where C now is a 3n by 3n symmetric complex covariance matrix, with n the number of included three-component (3C) stations. X is the data matrix, the columns of which are the analytic signals of the Northern, Eastern and vertical components of the subsequent 3C stations. X^H is the transpose of the complex conjugate of X and W is a diagonal weighting matrix containing the pre-arrival noise levels of all components and all stations. The signals used in the data-matrix are corrected for arrival time differences. The eigenvectors and eigenvalues of C now describe the polarisation properties within the selected analysis window for all included stations. The main advantages of this approach are a better separation of signal and noise in the covariance matrix and the measurement of signal polarisation properties that are not influenced by the presence of polarised white noise. The technique was incorporated in an automated routine to measure the P-wave and S-wave polarisation properties of a microseismic data-set. The data were recorded in the Valhall oilfield in 1998 with a six level 3C vertical linear array with geophones at 20 m intervals between depths of 2100 m and 2200 m. In total 303 microseismic events were analysed and the results compared with manual interpretations. This comparison showed the advantage and high accuracy of the method.

  1. Finite range distorted-wave Born approximation analysis of (p,t) reactions with a realistic triton wave function

    NASA Astrophysics Data System (ADS)

    Werby, M. F.; Strayer, M. R.; Nagarajan, M. A.

    1980-06-01

    Exact finite range distorted-wave Born approximation analysis of the ground state reactions 208Pb(p,t)206Pb and 18O(p,t)16O are presented. The calculations are carried out using a realistic triton wave function comprising a spatially symmetric S and mixed symmetric S' and D states. The transfer interaction is treated consistently with the interaction used in obtaining the triton wave function. The use of a realistic wave function and transfer potential yields improved agreement between experimental and theoretical angular distributions. Calculations using the wave function of the transferred neutron pair suggest it is possible to explain both the absolute magnitude and shape of the angular distribution for these transitions. NUCLEAR REACTIONS (p,t), distorted-wave Born approximation analyses.

  2. Communication: a density functional with accurate fractional-charge and fractional-spin behaviour for s-electrons.

    PubMed

    Johnson, Erin R; Contreras-García, Julia

    2011-08-28

    We develop a new density-functional approach combining physical insight from chemical structure with treatment of multi-reference character by real-space modeling of the exchange-correlation hole. We are able to recover, for the first time, correct fractional-charge and fractional-spin behaviour for atoms of groups 1 and 2. Based on Becke's non-dynamical correlation functional [A. D. Becke, J. Chem. Phys. 119, 2972 (2003)] and explicitly accounting for core-valence separation and pairing effects, this method is able to accurately describe dissociation and strong correlation in s-shell many-electron systems.

  3. Computational aspects of the continuum quaternionic wave functions for hydrogen

    SciTech Connect

    Morais, J.

    2014-10-15

    Over the past few years considerable attention has been given to the role played by the Hydrogen Continuum Wave Functions (HCWFs) in quantum theory. The HCWFs arise via the method of separation of variables for the time-independent Schrödinger equation in spherical coordinates. The HCWFs are composed of products of a radial part involving associated Laguerre polynomials multiplied by exponential factors and an angular part that is the spherical harmonics. In the present paper we introduce the continuum wave functions for hydrogen within quaternionic analysis ((R)QHCWFs), a result which is not available in the existing literature. In particular, the underlying functions are of three real variables and take on either values in the reduced and full quaternions (identified, respectively, with R{sup 3} and R{sup 4}). We prove that the (R)QHCWFs are orthonormal to one another. The representation of these functions in terms of the HCWFs are explicitly given, from which several recurrence formulae for fast computer implementations can be derived. A summary of fundamental properties and further computation of the hydrogen-like atom transforms of the (R)QHCWFs are also discussed. We address all the above and explore some basic facts of the arising quaternionic function theory. As an application, we provide the reader with plot simulations that demonstrate the effectiveness of our approach. (R)QHCWFs are new in the literature and have some consequences that are now under investigation.

  4. One dimensional P wave velocity structure of the crust beneath west Java and accurate hypocentre locations from local earthquake inversion

    SciTech Connect

    Supardiyono; Santosa, Bagus Jaya

    2012-06-20

    A one-dimensional (1-D) velocity model and station corrections for the West Java zone were computed by inverting P-wave arrival times recorded on a local seismic network of 14 stations. A total of 61 local events with a minimum of 6 P-phases, rms 0.56 s and a maximum gap of 299 Degree-Sign were selected. Comparison with previous earthquake locations shows an improvement for the relocated earthquakes. Tests were carried out to verify the robustness of inversion results in order to corroborate the conclusions drawn out from our reasearch. The obtained minimum 1-D velocity model can be used to improve routine earthquake locations and represents a further step toward more detailed seismotectonic studies in this area of West Java.

  5. Wave function for harmonically confined electrons in time-dependent electric and magnetostatic fields

    SciTech Connect

    Zhu, Hong-Ming; Chen, Jin-Wang; Pan, Xiao-Yin; Sahni, Viraht

    2014-01-14

    We derive via the interaction “representation” the many-body wave function for harmonically confined electrons in the presence of a magnetostatic field and perturbed by a spatially homogeneous time-dependent electric field—the Generalized Kohn Theorem (GKT) wave function. In the absence of the harmonic confinement – the uniform electron gas – the GKT wave function reduces to the Kohn Theorem wave function. Without the magnetostatic field, the GKT wave function is the Harmonic Potential Theorem wave function. We further prove the validity of the connection between the GKT wave function derived and the system in an accelerated frame of reference. Finally, we provide examples of the application of the GKT wave function.

  6. Plane-wave superpositions defined by orthonormal scalar functions on two- and three-dimensional manifolds

    PubMed

    Borzdov

    2000-04-01

    Vector plane-wave superpositions defined by a given set of orthonormal scalar functions on a two- or three-dimensional manifold-beam manifold-are treated. We present a technique for composing orthonormal beams and some other specific types of fields such as three-dimensional standing waves, moving and evolving whirls. It can be used for any linear fields, in particular, electromagnetic fields in complex media and elastic fields in crystals. For electromagnetic waves in an isotropic medium or free space, unique families of exact solutions of Maxwell's equations are obtained. The solutions are illustrated by calculating fields, energy densities, and energy fluxes of beams defined by the spherical harmonics. It is shown that the obtained results can be used for a transition from the plane-wave approximation to more accurate models of real incident beams in free-space techniques for characterizing complex media. A mathematical formalism convenient for the treatment of various beams defined by the spherical harmonics is presented.

  7. A method for the accurate and smooth approximation of standard thermodynamic functions

    NASA Astrophysics Data System (ADS)

    Coufal, O.

    2013-01-01

    A method is proposed for the calculation of approximations of standard thermodynamic functions. The method is consistent with the physical properties of standard thermodynamic functions. This means that the approximation functions are, in contrast to the hitherto used approximations, continuous and smooth in every temperature interval in which no phase transformations take place. The calculation algorithm was implemented by the SmoothSTF program in the C++ language which is part of this paper. Program summaryProgram title:SmoothSTF Catalogue identifier: AENH_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AENH_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.: 3807 No. of bytes in distributed program, including test data, etc.: 131965 Distribution format: tar.gz Programming language: C++. Computer: Any computer with gcc version 4.3.2 compiler. Operating system: Debian GNU Linux 6.0. The program can be run in operating systems in which the gcc compiler can be installed, see http://gcc.gnu.org/install/specific.html. RAM: 256 MB are sufficient for the table of standard thermodynamic functions with 500 lines Classification: 4.9. Nature of problem: Standard thermodynamic functions (STF) of individual substances are given by thermal capacity at constant pressure, entropy and enthalpy. STF are continuous and smooth in every temperature interval in which no phase transformations take place. The temperature dependence of STF as expressed by the table of its values is for further application approximated by temperature functions. In the paper, a method is proposed for calculating approximation functions which, in contrast to the hitherto used approximations, are continuous and smooth in every temperature interval. Solution method: The approximation functions are

  8. Neural network approach to quantum-chemistry data: Accurate prediction of density functional theory energies

    NASA Astrophysics Data System (ADS)

    Balabin, Roman M.; Lomakina, Ekaterina I.

    2009-08-01

    Artificial neural network (ANN) approach has been applied to estimate the density functional theory (DFT) energy with large basis set using lower-level energy values and molecular descriptors. A total of 208 different molecules were used for the ANN training, cross validation, and testing by applying BLYP, B3LYP, and BMK density functionals. Hartree-Fock results were reported for comparison. Furthermore, constitutional molecular descriptor (CD) and quantum-chemical molecular descriptor (QD) were used for building the calibration model. The neural network structure optimization, leading to four to five hidden neurons, was also carried out. The usage of several low-level energy values was found to greatly reduce the prediction error. An expected error, mean absolute deviation, for ANN approximation to DFT energies was 0.6±0.2 kcal mol-1. In addition, the comparison of the different density functionals with the basis sets and the comparison of multiple linear regression results were also provided. The CDs were found to overcome limitation of the QD. Furthermore, the effective ANN model for DFT/6-311G(3df,3pd) and DFT/6-311G(2df,2pd) energy estimation was developed, and the benchmark results were provided.

  9. Accurate Zero Parameter Correlation Energy Functional Obtained from the Homogeneous Electron Gas with an Energy Gap

    NASA Astrophysics Data System (ADS)

    Krieger, J. B.; Chen, Jiqiang; Iafrate, G. J.; Savin, A.

    1998-03-01

    We have obtained an analytic approximation to E_c(r_g, ζ,G) where G is an energy gap separating the occupied and unoccupied states of a homogeneous electron gas for ζ=3D0 and ξ=3D1. When G=3D0, E_c(r_g, ζ) reduces to the usual LSD result. This functional is employed in calculating correlation energies for unpolarized atoms and ions for Z <= 18 by taking G[n]=3D1/8|nabla ln n|^2, which reduces to the ionization energy in the large r limit in an exact Kohn-Sham (KS) theory. The resulting functional is self-interaction-corrected employing a method which is invariant under a unitary transformation. We find that the application of this approach to the calculation of the Ec functional reduces the error in the LSD result by more than 95%. When the value of G is approximately corrected to include the effect of higher lying unoccupied localized states, the resulting values of Ec are within a few percent of the exact results.

  10. Love wave propagation in functionally graded piezoelectric material layer.

    PubMed

    Du, Jianke; Jin, Xiaoying; Wang, Ji; Xian, Kai

    2007-03-01

    An exact approach is used to investigate Love waves in functionally graded piezoelectric material (FGPM) layer bonded to a semi-infinite homogeneous solid. The piezoelectric material is polarized in z-axis direction and the material properties change gradually with the thickness of the layer. We here assume that all material properties of the piezoelectric layer have the same exponential function distribution along the x-axis direction. The analytical solutions of dispersion relations are obtained for electrically open or short circuit conditions. The effects of the gradient variation of material constants on the phase velocity, the group velocity, and the coupled electromechanical factor are discussed in detail. The displacement, electric potential, and stress distributions along thickness of the graded layer are calculated and plotted. Numerical examples indicate that appropriate gradient distributing of the material properties make Love waves to propagate along the surface of the piezoelectric layer, or a bigger electromechanical coupling factor can be obtained, which is in favor of acquiring a better performance in surface acoustic wave (SAW) devices.

  11. Accurate Diels-Alder reaction energies from efficient density functional calculations.

    PubMed

    Mezei, Pál D; Csonka, Gábor I; Kállay, Mihály

    2015-06-01

    We assess the performance of the semilocal PBE functional; its global hybrid variants; the highly parametrized empirical M06-2X and M08-SO; the range separated rCAM-B3LYP and MCY3; the atom-pairwise or nonlocal dispersion corrected semilocal PBE and TPSS; the dispersion corrected range-separated ωB97X-D; the dispersion corrected double hybrids such as PWPB95-D3; the direct random phase approximation, dRPA, with Hartree-Fock, Perdew-Burke-Ernzerhof, and Perdew-Burke-Ernzerhof hybrid reference orbitals and the RPAX2 method based on a Perdew-Burke-Ernzerhof exchange reference orbitals for the Diels-Alder, DARC; and self-interaction error sensitive, SIE11, reaction energy test sets with large, augmented correlation consistent valence basis sets. The dRPA energies for the DARC test set are extrapolated to the complete basis set limit. CCSD(T)/CBS energies were used as a reference. The standard global hybrid functionals show general improvements over the typical endothermic energy error of semilocal functionals, but despite the increased accuracy the precision of the methods increases only slightly, and thus all reaction energies are simply shifted into the exothermic direction. Dispersion corrections give mixed results for the DARC test set. Vydrov-Van Voorhis 10 correction to the reaction energies gives superior quality results compared to the too-small D3 correction. Functionals parametrized for energies of noncovalent interactions like M08-SO give reasonable results without any dispersion correction. The dRPA method that seamlessly and theoretically correctly includes noncovalent interaction energies gives excellent results with properly chosen reference orbitals. As the results for the SIE11 test set and H2(+) dissociation show that the dRPA methods suffer from delocalization error, good reaction energies for the DARC test set from a given method do not prove that the method is free from delocalization error. The RPAX2 method shows good performance for the DARC

  12. Accurate vibrational frequencies using the self-consistent-charge density-functional tight-binding method

    NASA Astrophysics Data System (ADS)

    Małolepsza, Edyta; Witek, Henryk A.; Morokuma, Keiji

    2005-09-01

    An optimization technique for enhancing the quality of repulsive two-body potentials of the self-consistent-charge density-functional tight-binding (SCC-DFTB) method is presented and tested. The new, optimized potentials allow for significant improvement of calculated harmonic vibrational frequencies. Mean absolute deviation from experiment computed for a group of 14 hydrocarbons is reduced from 59.0 to 33.2 cm -1 and maximal absolute deviation, from 436.2 to 140.4 cm -1. A drawback of the new family of potentials is a lower quality of reproduced geometrical and energetic parameters.

  13. Two functionally distinct kinetochore pools of BubR1 ensure accurate chromosome segregation

    PubMed Central

    Zhang, Gang; Mendez, Blanca Lopez; Sedgwick, Garry G.; Nilsson, Jakob

    2016-01-01

    The BubR1/Bub3 complex is an important regulator of chromosome segregation as it facilitates proper kinetochore–microtubule interactions and is also an essential component of the spindle assembly checkpoint (SAC). Whether BubR1/Bub3 localization to kinetochores in human cells stimulates SAC signalling or only contributes to kinetochore–microtubule interactions is debated. Here we show that two distinct pools of BubR1/Bub3 exist at kinetochores and we uncouple these with defined BubR1/Bub3 mutants to address their function. The major kinetochore pool of BubR1/Bub3 is dependent on direct Bub1/Bub3 binding and is required for chromosome alignment but not for the SAC. A distinct pool of BubR1/Bub3 localizes by directly binding to phosphorylated MELT repeats on the outer kinetochore protein KNL1. When we prevent the direct binding of BubR1/Bub3 to KNL1 the checkpoint is weakened because BubR1/Bub3 is not incorporated into checkpoint complexes efficiently. In conclusion, kinetochore localization supports both known functions of BubR1/Bub3. PMID:27457023

  14. Compact and accurate linear and nonlinear autoregressive moving average model parameter estimation using laguerre functions.

    PubMed

    Chon, K H; Cohen, R J; Holstein-Rathlou, N H

    1997-01-01

    A linear and nonlinear autoregressive moving average (ARMA) identification algorithm is developed for modeling time series data. The algorithm uses Laguerre expansion of kernals (LEK) to estimate Volterra-Wiener kernals. However, instead of estimating linear and nonlinear system dynamics via moving average models, as is the case for the Volterra-Wiener analysis, we propose an ARMA model-based approach. The proposed algorithm is essentially the same as LEK, but this algorithm is extended to include past values of the output as well. Thus, all of the advantages associated with using the Laguerre function remain with our algorithm; but, by extending the algorithm to the linear and nonlinear ARMA model, a significant reduction in the number of Laguerre functions can be made, compared with the Volterra-Wiener approach. This translates into a more compact system representation and makes the physiological interpretation of higher order kernels easier. Furthermore, simulation results show better performance of the proposed approach in estimating the system dynamics than LEK in certain cases, and it remains effective in the presence of significant additive measurement noise. PMID:9236985

  15. Estimation method of point spread function based on Kalman filter for accurately evaluating real optical properties of photonic crystal fibers.

    PubMed

    Shen, Yan; Lou, Shuqin; Wang, Xin

    2014-03-20

    The evaluation accuracy of real optical properties of photonic crystal fibers (PCFs) is determined by the accurate extraction of air hole edges from microscope images of cross sections of practical PCFs. A novel estimation method of point spread function (PSF) based on Kalman filter is presented to rebuild the micrograph image of the PCF cross-section and thus evaluate real optical properties for practical PCFs. Through tests on both artificially degraded images and microscope images of cross sections of practical PCFs, we prove that the proposed method can achieve more accurate PSF estimation and lower PSF variance than the traditional Bayesian estimation method, and thus also reduce the defocus effect. With this method, we rebuild the microscope images of two kinds of commercial PCFs produced by Crystal Fiber and analyze the real optical properties of these PCFs. Numerical results are in accord with the product parameters.

  16. ACCURATE TIME-DEPENDENT WAVE PACKET STUDY OF THE H{sup +}+LiH REACTION AT EARLY UNIVERSE CONDITIONS

    SciTech Connect

    Aslan, E.; Bulut, N.; Castillo, J. F.; Banares, L.; Aoiz, F. J.; Roncero, O.

    2012-11-01

    The dynamics and kinetics of the H{sup +} + LiH reaction have been studied using a quantum reactive time-dependent wave packet (TDWP) coupled-channel quantum mechanical method on an ab initio potential energy surface at conditions of the early universe. The total reaction probabilities for the H{sup +} + LiH(v = 0, j = 0) {yields} H{sup +} {sub 2} + Li process have been calculated from 5 Multiplication-Sign 10{sup -3} eV up to 1 eV for total angular momenta J from 0 to 110. Using a Langevin model, integral cross sections have been calculated in that range of collision energies and extrapolated for energies below 5 Multiplication-Sign 10{sup -3} eV. The calculated rate constants are found to be nearly independent of temperature in the 10-1000 K interval with a value of Almost-Equal-To 10{sup -9} cm{sup 3} s{sup -1}, which is in good agreement with estimates used in evolutionary models of the early universe lithium chemistry.

  17. Simulating photoacoustic waves produced by individual biological particles with spheroidal wave functions

    NASA Astrophysics Data System (ADS)

    Li, Yong; Fang, Hui; Min, Changjun; Yuan, Xiaocong

    2015-10-01

    Under the usual approximation of treating a biological particle as a spheroidal droplet, we consider the analysis of its size and shape with the high frequency photoacoustics and develop a numerical method which can simulate its characteristic photoacoustic waves. This numerical method is based on the calculation of spheroidal wave functions, and when comparing to the finite element model (FEM) calculation, can reveal more physical information and can provide results independently at each spatial points. As the demonstration, red blood cells (RBCs) and MCF7 cell nuclei are studied, and their photoacoustic responses including field distribution, spectral amplitude, and pulse forming are calculated. We expect that integrating this numerical method with the high frequency photoacoustic measurement will form a new modality being extra to the light scattering method, for fast assessing the morphology of a biological particle.

  18. Simulating photoacoustic waves produced by individual biological particles with spheroidal wave functions

    PubMed Central

    Li, Yong; Fang, Hui; Min, Changjun; Yuan, Xiaocong

    2015-01-01

    Under the usual approximation of treating a biological particle as a spheroidal droplet, we consider the analysis of its size and shape with the high frequency photoacoustics and develop a numerical method which can simulate its characteristic photoacoustic waves. This numerical method is based on the calculation of spheroidal wave functions, and when comparing to the finite element model (FEM) calculation, can reveal more physical information and can provide results independently at each spatial points. As the demonstration, red blood cells (RBCs) and MCF7 cell nuclei are studied, and their photoacoustic responses including field distribution, spectral amplitude, and pulse forming are calculated. We expect that integrating this numerical method with the high frequency photoacoustic measurement will form a new modality being extra to the light scattering method, for fast assessing the morphology of a biological particle. PMID:26442830

  19. Toward an Accurate Density-Functional Tight-Binding Description of Zinc-Containing Compounds.

    PubMed

    Moreira, Ney H; Dolgonos, Grygoriy; Aradi, Bálint; da Rosa, Andreia L; Frauenheim, Thomas

    2009-03-10

    An extended self-consistent charge density-functional tight-binding (SCC-DFTB) parametrization for Zn-X (X = H, C, N, O, S, and Zn) interactions has been derived. The performance of this new parametrization has been validated by calculating the structural and energetic properties of zinc solid phases such as bulk Zn, ZnO, and ZnS; ZnO surfaces and nanostructures; adsorption of small species (H, CO2, and NH3) on ZnO surfaces; and zinc-containing complexes mimicking the biological environment. Our results show that the derived parameters are universal and fully transferable, describing all the above-mentioned systems with accuracies comparable to those of first-principles DFT results. PMID:26610226

  20. A Critical Examination of Wind-Wave Spectral Functional Form

    NASA Technical Reports Server (NTRS)

    Huang, Norden E.; Long, Steven R.

    1999-01-01

    Traditionally, data from random ocean waves are presented in spectral functions. The spectra are the result of Fourier analysis. Fourier spectral analysis has dominated data analysis for, at least, the last hundred years. It has been the standard method for is examining the global amplitude-frequency distributions. Although Fourier transform valid under extremely general conditions, there are some crucial restrictions for the Fourier spectral analysis. The system must be linear, and the data must be stationary- otherwise, the resulting spectrum will make little physical sense. The stationarity requirement is also a common required criterion for most of other available data analysis methods. Nevertheless, few, if any, natural phenomena are linear and stationary. To compound these complications is the imperfection of our probes or numerical schemes the interactions of the imperfect probes even with a perfect linear system can make the final data nonlinear. Furthermore, all the available data are usually of finite duration. Under these conditions, Fourier analysis is of limited use, For lack of alternatives, however, Fourier analysis is still used to process such data. The loose application of Fourier analysis and the insouciant adoption of the stationary and linear assumptions may lead to misleading conclusions. Ocean waves are know to be nonlinear, and the wind system generating the wave field are seldom stationary- As a result, the traditional examination of the spectral form hardly made physical sense. A new method for analyzing nonlinear and nonstationary data has been developed. The key part is the Empirical Mode Decomposition (EMD) method with which any complicated data set can be decomposed into a finite and often small number of Intrinsic Mode Functions (IMF) that serve as the basis of the representation of the data, This decomposition method is adaptive, and, therefore, highly efficient. The IMFs admit well-behaved Hilbert transforms, and yield instantaneous

  1. Characterization of Thin Film Materials using SCAN MetaGGA, an Accurate Nonempirical Density Functional

    NASA Astrophysics Data System (ADS)

    Buda, Ioana-Gianina; Lane, Christopher; Barbiellini, Bernardo; Ruzsinszky, Adrienn; Sun, Jianwei; Perdew, John P.; Bansil, Arun

    The exact ground-state properties of a material can be derived from the single-particle Kohn-Sham equations within the framework of the Density Functional Theory (DFT), provided the exact exchange-correlation potential is known. The simplest approximation is the local density approximation (LDA), but it usually leads to overbinding in molecules and solids. On the other hand, the generalized gradient approximation (GGA) introduces corrections that expand and soften bonds. The newly developed nonempirical SCAN (strongly-constrained and appropriately-normed) MetaGGA [Phys. Rev. Lett. 115, 036402] has been shown to be comparable in efficiency to LDA and GGA, and to significantly improve LDA and the Perdew-Burke-Ernzerhof version of the GGA for ground-state properties such as equilibrium geometry and lattice constants for a number of standard datasets for molecules and solids. Here we discuss the performance of SCAN MetaGGA for thin films and monolayers and demonstrate improvements of predicted ground-state properties. Examples include graphene, phosphorene and MoS2.

  2. Efficient Approximation of Head-Related Transfer Functions in Subbands for Accurate Sound Localization

    PubMed Central

    Marelli, Damián; Baumgartner, Robert; Majdak, Piotr

    2015-01-01

    Head-related transfer functions (HRTFs) describe the acoustic filtering of incoming sounds by the human morphology and are essential for listeners to localize sound sources in virtual auditory displays. Since rendering complex virtual scenes is computationally demanding, we propose four algorithms for efficiently representing HRTFs in subbands, i.e., as an analysis filterbank (FB) followed by a transfer matrix and a synthesis FB. All four algorithms use sparse approximation procedures to minimize the computational complexity while maintaining perceptually relevant HRTF properties. The first two algorithms separately optimize the complexity of the transfer matrix associated to each HRTF for fixed FBs. The other two algorithms jointly optimize the FBs and transfer matrices for complete HRTF sets by two variants. The first variant aims at minimizing the complexity of the transfer matrices, while the second one does it for the FBs. Numerical experiments investigate the latency-complexity trade-off and show that the proposed methods offer significant computational savings when compared with other available approaches. Psychoacoustic localization experiments were modeled and conducted to find a reasonable approximation tolerance so that no significant localization performance degradation was introduced by the subband representation. PMID:26681930

  3. Accurate alignment of functional EPI data to anatomical MRI using a physics-based distortion model.

    PubMed

    Studholme, C; Constable, R T; Duncan, J S

    2000-11-01

    Mapping of functional magnetic resonance imaging (fMRI) to conventional anatomical MRI is a valuable step in the interpretation of fMRI activations. One of the main limits on the accuracy of this alignment arises from differences in the geometric distortion induced by magnetic field inhomogeneity. This paper describes an approach to the registration of echo planar image (EPI) data to conventional anatomical images which takes into account this difference in geometric distortion. We make use of an additional spin echo EPI image and use the known signal conservation in spin echo distortion to derive a specialized multimodality nonrigid registration algorithm. We also examine a plausible modification using log-intensity evaluation of the criterion to provide increased sensitivity in areas of low EPI signal. A phantom-based imaging experiment is used to evaluate the behavior of the different criteria, comparing nonrigid displacement estimates to those provided by a imagnetic field mapping acquisition. The algorithm is then applied to a range of nine brain imaging studies illustrating global and local improvement in the anatomical alignment and localization of fMRI activations.

  4. Accurate predictions of C-SO2R bond dissociation enthalpies using density functional theory methods.

    PubMed

    Yu, Hai-Zhu; Fu, Fang; Zhang, Liang; Fu, Yao; Dang, Zhi-Min; Shi, Jing

    2014-10-14

    The dissociation of the C-SO2R bond is frequently involved in organic and bio-organic reactions, and the C-SO2R bond dissociation enthalpies (BDEs) are potentially important for understanding the related mechanisms. The primary goal of the present study is to provide a reliable calculation method to predict the different C-SO2R bond dissociation enthalpies (BDEs). Comparing the accuracies of 13 different density functional theory (DFT) methods (such as B3LYP, TPSS, and M05 etc.), and different basis sets (such as 6-31G(d) and 6-311++G(2df,2p)), we found that M06-2X/6-31G(d) gives the best performance in reproducing the various C-S BDEs (and especially the C-SO2R BDEs). As an example for understanding the mechanisms with the aid of C-SO2R BDEs, some primary mechanistic studies were carried out on the chemoselective coupling (in the presence of a Cu-catalyst) or desulfinative coupling reactions (in the presence of a Pd-catalyst) between sulfinic acid salts and boryl/sulfinic acid salts.

  5. Estimation of the four-wave mixing noise probability-density function by the multicanonical Monte Carlo method.

    PubMed

    Neokosmidis, Ioannis; Kamalakis, Thomas; Chipouras, Aristides; Sphicopoulos, Thomas

    2005-01-01

    The performance of high-powered wavelength-division multiplexed (WDM) optical networks can be severely degraded by four-wave-mixing- (FWM-) induced distortion. The multicanonical Monte Carlo method (MCMC) is used to calculate the probability-density function (PDF) of the decision variable of a receiver, limited by FWM noise. Compared with the conventional Monte Carlo method previously used to estimate this PDF, the MCMC method is much faster and can accurately estimate smaller error probabilities. The method takes into account the correlation between the components of the FWM noise, unlike the Gaussian model, which is shown not to provide accurate results. PMID:15648621

  6. An Accurate Method for Prediction of Protein-Ligand Binding Site on Protein Surface Using SVM and Statistical Depth Function

    PubMed Central

    Wang, Kui; Gao, Jianzhao; Shen, Shiyi; Tuszynski, Jack A.; Ruan, Jishou

    2013-01-01

    Since proteins carry out their functions through interactions with other molecules, accurately identifying the protein-ligand binding site plays an important role in protein functional annotation and rational drug discovery. In the past two decades, a lot of algorithms were present to predict the protein-ligand binding site. In this paper, we introduce statistical depth function to define negative samples and propose an SVM-based method which integrates sequence and structural information to predict binding site. The results show that the present method performs better than the existent ones. The accuracy, sensitivity, and specificity on training set are 77.55%, 56.15%, and 87.96%, respectively; on the independent test set, the accuracy, sensitivity, and specificity are 80.36%, 53.53%, and 92.38%, respectively. PMID:24195070

  7. Towards an accurate specific reaction parameter density functional for water dissociation on Ni(111): RPBE versus PW91.

    PubMed

    Jiang, Bin; Guo, Hua

    2016-08-01

    In search for an accurate description of the dissociative chemisorption of water on the Ni(111) surface, we report a new nine-dimensional potential energy surface (PES) based on a large number of density functional theory points using the RPBE functional. Seven-dimensional quantum dynamical calculations have been carried out on the RPBE PES, followed by site averaging and lattice effect corrections, yielding sticking probabilities that are compared with both the previous theoretical results based on a PW91 PES and experiment. It is shown that the RPBE functional increases the reaction barrier, but has otherwise a minor impact on the PES topography. Better agreement with experimental results is obtained with the new PES, but the agreement is still not quantitative. Possible sources of the remaining discrepancies are discussed.

  8. Is spontaneous wave function collapse testable at all?

    NASA Astrophysics Data System (ADS)

    Diósi, Lajos

    2015-07-01

    Mainstream literature on spontaneous wave function collapse never reflects on or profits from the formal coincidence and conceptual relationship with standard collapse under time-continuous quantum measurement (monitoring). I propose some easy lessons of standard monitoring theory which would make spontaneous collapse models revise some of their claims. In particular, the objective detection of spontaneous collapse remains impossible as long as the correct identification of what corresponds to the signal in standard monitoring is missing from spontaneous collapse models, the physical detectability of the “signal” is not stated explicitly and, finally, the principles of physical detection are not revealed.

  9. Wave-function monopoles in Bose-Einstein condensates

    NASA Astrophysics Data System (ADS)

    Busch, Th.; Anglin, J. R.

    1999-10-01

    Experimental preparation of multispecies Bose-Einstein condensates should permit the creation of topologically stable defects beyond the superfluid vortex. But the coldness and isolation of condensates should also permit the survival for observable durations of ``pseudodefects,'' such as the one-dimensional dark soliton: localized structures related to a defect but not topologically stable. In this paper we investigate the viability of pseudodefects beyond one dimension, by examining ``wave-function monopoles'' in two-species condensates in two dimensions. We identify interesting instabilities, including a ``dancing mode'' for monopoles of higher winding number, and (in a one-dimensional limit) ``superfluid roulette.''

  10. Average wave function method for gas-surface scattering

    NASA Astrophysics Data System (ADS)

    Singh, Harjinder; Dacol, Dalcio K.; Rabitz, Herschel

    1986-02-01

    The average wave function method (AWM) is applied to scattering of a gas off a solid surface. The formalism is developed for both periodic as well as disordered surfaces. For an ordered lattice an explicit relation is derived for the Bragg peaks along with a numerical illustration. Numerical results are presented for atomic clusters on a flat hard wall with a Gaussian-like potential at each atomic scattering site. The effect of relative lateral displacement of two clusters upon the scattering pattern is shown. The ability of AWM to accommodate disorder through statistical averaging over cluster configurations is illustrated. Enhanced uniform backscattering is observed with increasing roughness on the surface.

  11. Wave functions for fractional Chern insulators in disk geometry

    NASA Astrophysics Data System (ADS)

    He, Ai-Lei; Luo, Wei-Wei; Wang, Yi-Fei; Gong, Chang-De

    2015-12-01

    Recently, fractional Chern insulators (FCIs), also called fractional quantum anomalous Hall (FQAH) states, have been theoretically established in lattice systems with topological flat bands. These systems exhibit similar fractionalization phenomena to the conventional fractional quantum Hall (FQH) systems. Using the mapping relationship between the FQH states and the FCI/FQAH states, we construct the many-body wave functions of the fermionic FCI/FQAH states in disk geometry with the aid of the generalized Pauli principle (GPP) and Jack polynomials. Compared with the ground state by the exact diagonalization method, the wave-function overlap is higher than 0.97, even when the Hilbert space dimension is as large as 3 × 106. We also use the GPP and the Jack polynomials to construct edge excitations for the fermionic FCI/FQAH states. The quasi-degeneracy sequences of fermionic FCI/FQAH systems reproduce the prediction of the chiral Luttinger liquid theory, complementing the exact diagonalization results with larger lattice sizes and more particles.

  12. Accurate spectroscopy of polycyclic aromatic compounds: from the rotational spectrum of fluoren-9-one in the millimeter wave region to its infrared spectrum.

    PubMed

    Maris, Assimo; Calabrese, Camilla; Melandri, Sonia; Blanco, Susana

    2015-01-14

    The rotational spectrum of fluoren-9-one, a small oxygenated polycyclic aromatic hydrocarbon, has been recorded and assigned in the 52-74.4 GHz region. The determined small negative value of the inertia defect (-0.3 u Å(2)) has been explained in terms of vibrational-rotational coupling constants calculated at the B3LYP/cc-pVTZ level of theory. Vibrational anharmonic analysis together with second-order vibrational perturbation theory approximation was applied both to fluorenone and its reduced form, fluorene, to predict the mid- and near-infrared spectra. The data presented here give precise indication on the fluorenone ground state structure, allow for an accurate spectral characterization in the millimeter wave and infrared regions, and hopefully will facilitate extensive radio astronomical searches with large radio telescopes.

  13. Accurate spectroscopy of polycyclic aromatic compounds: from the rotational spectrum of fluoren-9-one in the millimeter wave region to its infrared spectrum.

    PubMed

    Maris, Assimo; Calabrese, Camilla; Melandri, Sonia; Blanco, Susana

    2015-01-14

    The rotational spectrum of fluoren-9-one, a small oxygenated polycyclic aromatic hydrocarbon, has been recorded and assigned in the 52-74.4 GHz region. The determined small negative value of the inertia defect (-0.3 u Å(2)) has been explained in terms of vibrational-rotational coupling constants calculated at the B3LYP/cc-pVTZ level of theory. Vibrational anharmonic analysis together with second-order vibrational perturbation theory approximation was applied both to fluorenone and its reduced form, fluorene, to predict the mid- and near-infrared spectra. The data presented here give precise indication on the fluorenone ground state structure, allow for an accurate spectral characterization in the millimeter wave and infrared regions, and hopefully will facilitate extensive radio astronomical searches with large radio telescopes. PMID:25591363

  14. Highly accurate stability-preserving optimization of the Zener viscoelastic model, with application to wave propagation in the presence of strong attenuation

    NASA Astrophysics Data System (ADS)

    Blanc, Émilie; Komatitsch, Dimitri; Chaljub, Emmanuel; Lombard, Bruno; Xie, Zhinan

    2016-04-01

    This paper concerns the numerical modelling of time-domain mechanical waves in viscoelastic media based on a generalized Zener model. To do so, classically in the literature relaxation mechanisms are introduced, resulting in a set of the so-called memory variables and thus in large computational arrays that need to be stored. A challenge is thus to accurately mimic a given attenuation law using a minimal set of relaxation mechanisms. For this purpose, we replace the classical linear approach of Emmerich & Korn with a nonlinear optimization approach with constraints of positivity. We show that this technique is more accurate than the linear approach. Moreover, it ensures that physically meaningful relaxation times that always honour the constraint of decay of total energy with time are obtained. As a result, these relaxation times can always be used in a stable way in a modelling algorithm, even in the case of very strong attenuation for which the classical linear approach may provide some negative and thus unusable coefficients.

  15. Epicenter Location of Regional Seismic Events Using Love Wave and Rayleigh Wave Ambient Seismic Noise Green's Functions

    NASA Astrophysics Data System (ADS)

    Levshin, A. L.; Barmin, M. P.; Moschetti, M. P.; Mendoza, C.; Ritzwoller, M. H.

    2011-12-01

    We describe a novel method to locate regional seismic events based on exploiting Empirical Green's Functions (EGF) that are produced from ambient seismic noise. Elastic EGFs between pairs of seismic stations are determined by cross-correlating long time-series of ambient noise recorded at the two stations. The EGFs principally contain Rayleigh waves on the vertical-vertical cross-correlations and Love waves on the transverse-transverse cross-correlations. Earlier work (Barmin et al., "Epicentral location based on Rayleigh wave empirical Green's functions from ambient seismic noise", Geophys. J. Int., 2011) showed that group time delays observed on Rayleigh wave EGFs can be exploited to locate to within about 1 km moderate sized earthquakes using USArray Transportable Array (TA) stations. The principal advantage of the method is that the ambient noise EGFs are affected by lateral variations in structure similarly to the earthquake signals, so the location is largely unbiased by 3-D structure. However, locations based on Rayleigh waves alone may be biased by more than 1 km if the earthquake depth is unknown but lies between 2 km and 7 km. This presentation is motivated by the fact that group time delays for Love waves are much less affected by earthquake depth than Rayleigh waves; thus exploitation of Love wave EGFs may reduce location bias caused by uncertainty in event depth. The advantage of Love waves to locate seismic events, however, is mitigated by the fact that Love wave EGFs have a smaller SNR than Rayleigh waves. Here, we test the use of Love and Rayleigh wave EGFs between 5- and 15-sec period to locate seismic events based on the USArray TA in the western US. We focus on locating aftershocks of the 2008 M 6.0 Wells earthquake, mining blasts in Wyoming and Montana, and small earthquakes near Norman, OK and Dallas, TX, some of which may be triggered by hydrofracking or injection wells.

  16. An accurate metalloprotein-specific scoring function and molecular docking program devised by a dynamic sampling and iteration optimization strategy.

    PubMed

    Bai, Fang; Liao, Sha; Gu, Junfeng; Jiang, Hualiang; Wang, Xicheng; Li, Honglin

    2015-04-27

    Metalloproteins, particularly zinc metalloproteins, are promising therapeutic targets, and recent efforts have focused on the identification of potent and selective inhibitors of these proteins. However, the ability of current drug discovery and design technologies, such as molecular docking and molecular dynamics simulations, to probe metal-ligand interactions remains limited because of their complicated coordination geometries and rough treatment in current force fields. Herein we introduce a robust, multiobjective optimization algorithm-driven metalloprotein-specific docking program named MpSDock, which runs on a scheme similar to consensus scoring consisting of a force-field-based scoring function and a knowledge-based scoring function. For this purpose, in this study, an effective knowledge-based zinc metalloprotein-specific scoring function based on the inverse Boltzmann law was designed and optimized using a dynamic sampling and iteration optimization strategy. This optimization strategy can dynamically sample and regenerate decoy poses used in each iteration step of refining the scoring function, thus dramatically improving both the effectiveness of the exploration of the binding conformational space and the sensitivity of the ranking of the native binding poses. To validate the zinc metalloprotein-specific scoring function and its special built-in docking program, denoted MpSDockZn, an extensive comparison was performed against six universal, popular docking programs: Glide XP mode, Glide SP mode, Gold, AutoDock, AutoDock4Zn, and EADock DSS. The zinc metalloprotein-specific knowledge-based scoring function exhibited prominent performance in accurately describing the geometries and interactions of the coordination bonds between the zinc ions and chelating agents of the ligands. In addition, MpSDockZn had a competitive ability to sample and identify native binding poses with a higher success rate than the other six docking programs.

  17. Human brain networks function in connectome-specific harmonic waves.

    PubMed

    Atasoy, Selen; Donnelly, Isaac; Pearson, Joel

    2016-01-21

    A key characteristic of human brain activity is coherent, spatially distributed oscillations forming behaviour-dependent brain networks. However, a fundamental principle underlying these networks remains unknown. Here we report that functional networks of the human brain are predicted by harmonic patterns, ubiquitous throughout nature, steered by the anatomy of the human cerebral cortex, the human connectome. We introduce a new technique extending the Fourier basis to the human connectome. In this new frequency-specific representation of cortical activity, that we call 'connectome harmonics', oscillatory networks of the human brain at rest match harmonic wave patterns of certain frequencies. We demonstrate a neural mechanism behind the self-organization of connectome harmonics with a continuous neural field model of excitatory-inhibitory interactions on the connectome. Remarkably, the critical relation between the neural field patterns and the delicate excitation-inhibition balance fits the neurophysiological changes observed during the loss and recovery of consciousness.

  18. Probing dissociative molecular dications by mapping vibrational wave functions

    SciTech Connect

    Puettner, R.; Sekushin, V.; Kaindl, G.; Arion, T.; Lischke, T.; Mucke, M.; Hergenhahn, U.; Foerstel, M.; Bradshaw, A. M.

    2011-04-15

    We present high-resolution photoelectron-Auger-electron coincidence spectra of methane (CH{sub 4}). Since the vibrational structure in the photoelectron spectrum is resolved, the Auger spectra corresponding to different vibrational levels can be separated. The seven final states of CH{sub 4}{sup 2+} are either dissociative or metastable, but in any case are populated in a repulsive part of their potential-energy curve via the Auger decay. The Auger line shapes can therefore be obtained by mapping the vibrational wave functions of the core-hole state into energy space. We have implemented this connection in the data analysis. By simultaneously fitting the different Auger spectra, detailed information on the energies of the dicationic states and their repulsive potential-energy curves is derived.

  19. From Bethe-Salpeter Wave functions to Generalised Parton Distributions

    NASA Astrophysics Data System (ADS)

    Mezrag, C.; Moutarde, H.; Rodríguez-Quintero, J.

    2016-09-01

    We review recent works on the modelling of generalised parton distributions within the Dyson-Schwinger formalism. We highlight how covariant computations, using the impulse approximation, allows one to fulfil most of the theoretical constraints of the GPDs. Specific attention is brought to chiral properties and especially the so-called soft pion theorem, and its link with the Axial-Vector Ward-Takahashi identity. The limitation of the impulse approximation are also explained. Beyond impulse approximation computations are reviewed in the forward case. Finally, we stress the advantages of the overlap of lightcone wave functions, and possible ways to construct covariant GPD models within this framework, in a two-body approximation.

  20. Human brain networks function in connectome-specific harmonic waves

    PubMed Central

    Atasoy, Selen; Donnelly, Isaac; Pearson, Joel

    2016-01-01

    A key characteristic of human brain activity is coherent, spatially distributed oscillations forming behaviour-dependent brain networks. However, a fundamental principle underlying these networks remains unknown. Here we report that functional networks of the human brain are predicted by harmonic patterns, ubiquitous throughout nature, steered by the anatomy of the human cerebral cortex, the human connectome. We introduce a new technique extending the Fourier basis to the human connectome. In this new frequency-specific representation of cortical activity, that we call ‘connectome harmonics', oscillatory networks of the human brain at rest match harmonic wave patterns of certain frequencies. We demonstrate a neural mechanism behind the self-organization of connectome harmonics with a continuous neural field model of excitatory–inhibitory interactions on the connectome. Remarkably, the critical relation between the neural field patterns and the delicate excitation–inhibition balance fits the neurophysiological changes observed during the loss and recovery of consciousness. PMID:26792267

  1. Dominant partition method. [based on a wave function formalism

    NASA Technical Reports Server (NTRS)

    Dixon, R. M.; Redish, E. F.

    1979-01-01

    By use of the L'Huillier, Redish, and Tandy (LRT) wave function formalism, a partially connected method, the dominant partition method (DPM) is developed for obtaining few body reductions of the many body problem in the LRT and Bencze, Redish, and Sloan (BRS) formalisms. The DPM maps the many body problem to a fewer body one by using the criterion that the truncated formalism must be such that consistency with the full Schroedinger equation is preserved. The DPM is based on a class of new forms for the irreducible cluster potential, which is introduced in the LRT formalism. Connectivity is maintained with respect to all partitions containing a given partition, which is referred to as the dominant partition. Degrees of freedom corresponding to the breakup of one or more of the clusters of the dominant partition are treated in a disconnected manner. This approach for simplifying the complicated BRS equations is appropriate for physical problems where a few body reaction mechanism prevails.

  2. Improved image quality in pinhole SPECT by accurate modeling of the point spread function in low magnification systems

    SciTech Connect

    Pino, Francisco; Roé, Nuria; Aguiar, Pablo; Falcon, Carles; Ros, Domènec; Pavía, Javier

    2015-02-15

    Purpose: Single photon emission computed tomography (SPECT) has become an important noninvasive imaging technique in small-animal research. Due to the high resolution required in small-animal SPECT systems, the spatially variant system response needs to be included in the reconstruction algorithm. Accurate modeling of the system response should result in a major improvement in the quality of reconstructed images. The aim of this study was to quantitatively assess the impact that an accurate modeling of spatially variant collimator/detector response has on image-quality parameters, using a low magnification SPECT system equipped with a pinhole collimator and a small gamma camera. Methods: Three methods were used to model the point spread function (PSF). For the first, only the geometrical pinhole aperture was included in the PSF. For the second, the septal penetration through the pinhole collimator was added. In the third method, the measured intrinsic detector response was incorporated. Tomographic spatial resolution was evaluated and contrast, recovery coefficients, contrast-to-noise ratio, and noise were quantified using a custom-built NEMA NU 4–2008 image-quality phantom. Results: A high correlation was found between the experimental data corresponding to intrinsic detector response and the fitted values obtained by means of an asymmetric Gaussian distribution. For all PSF models, resolution improved as the distance from the point source to the center of the field of view increased and when the acquisition radius diminished. An improvement of resolution was observed after a minimum of five iterations when the PSF modeling included more corrections. Contrast, recovery coefficients, and contrast-to-noise ratio were better for the same level of noise in the image when more accurate models were included. Ring-type artifacts were observed when the number of iterations exceeded 12. Conclusions: Accurate modeling of the PSF improves resolution, contrast, and recovery

  3. Accurate potential energy curve of the LiH{sup +} molecule calculated with explicitly correlated Gaussian functions

    SciTech Connect

    Tung, Wei-Cheng; Adamowicz, Ludwik

    2014-03-28

    Very accurate calculations of the ground-state potential energy curve (PEC) of the LiH{sup +} ion performed with all-electron explicitly correlated Gaussian functions with shifted centers are presented. The variational method is employed. The calculations involve optimization of nonlinear exponential parameters of the Gaussians performed with the aid of the analytical first derivatives of the energy determined with respect to the parameters. The diagonal adiabatic correction is also calculated for each PEC point. The PEC is then used to calculate the vibrational energies of the system. In that calculation, the non-adiabatic effects are accounted for by using an effective vibrational mass obtained by the minimization of the difference between the vibrational energies obtained from the calculations where the Born-Oppenheimer approximation was not assumed and the results of the present calculations.

  4. A consistent description of the iron dimer spectrum with a correlated single-determinant wave function

    NASA Astrophysics Data System (ADS)

    Casula, Michele; Marchi, Mariapia; Azadi, Sam; Sorella, Sandro

    2009-08-01

    We study the iron dimer by using an accurate ansatz for quantum chemical calculations based on a simple variational wave function, defined by a single geminal expanded in molecular orbitals and combined with a real space correlation factor. By means of this approach we predict that, contrary to previous expectations, the neutral ground state is 7Δ while the ground state of the anion is 8Σg-, hence explaining in a simple way a long standing controversy in the interpretation of the experiments. Moreover, we characterize consistently the states seen in the photoemission spectroscopy by Leopold and Lineberger [D.G. Leopold, W.C. Lineberger, J. Chem. Phys. 85 (1) (1986) 51]. It is shown that the non-dynamical correlations included in the geminal expansion are relevant to correctly reproduce the energy ordering of the low-lying spin states.

  5. Upper Bounds on Spontaneous Wave-Function Collapse Models Using Millikelvin-Cooled Nanocantilevers.

    PubMed

    Vinante, A; Bahrami, M; Bassi, A; Usenko, O; Wijts, G; Oosterkamp, T H

    2016-03-01

    Collapse models predict a tiny violation of energy conservation, as a consequence of the spontaneous collapse of the wave function. This property allows us to set experimental bounds on their parameters. We consider an ultrasoft magnetically tipped nanocantilever cooled to millikelvin temperature. The thermal noise of the cantilever fundamental mode has been accurately estimated in the range 0.03-1 K, and any other excess noise is found to be negligible within the experimental uncertainty. From the measured data and the cantilever geometry, we estimate the upper bound on the continuous spontaneous localization collapse rate in a wide range of the correlation length r_{C}. Our upper bound improves significantly previous constraints for r_{C}>10^{-6}  m, and partially excludes the enhanced collapse rate suggested by Adler. We discuss future improvements.

  6. Binding Energy of d¹º Transition Metals to Alkenes By Wave Function Theory and Density Functional Theory

    SciTech Connect

    Averkiev, Boris B; Zhao, Yan; Truhlar, Donald G

    2010-06-01

    The structures of Pd(PH₃)₂ and Pt(PH₃)₂ complexes with ethene and conjugated CnHn+2 systems (n=4, 6, 8, and 10) were studied. Their binding energies were calculated using both wave function theory (WFT) and density functional theory (DFT). Previously it was reported that the binding energy of the alkene to the transition metal does not depend strongly on the size of the conjugated CnHn+2 ligand, but that DFT methods systematically underestimate the binding energy more and more significantly as the size of the conjugated system is increased. Our results show that recently developed density functionals predict the binding energy for these systems much more accurately. New benchmark calculations carried out by the coupled cluster method based on Brueckner orbitals with double excitations and a quasiperturbative treatment of connected triple excitations (BCCD(T)) with a very large basis set agree even better with the DFT predictions than do the previous best estimates. The mean unsigned error in absolute and relative binding energies of the alkene ligands to Pd(PH₃)₂ is 2.5 kcal/mol for the ωB97 and M06 density functionals and 2.9 kcal/mol for the M06-L functional. Adding molecular mechanical damped dispersion yields even smaller mean unsigned errors: 1.3 kcal/mol for the M06-D functional, 1.5 kcal/mol for M06- L-D, and 1.8 kcal/mol for B97-D and ωB97X-D. The new functionals also lead to improved accuracy for the analogous Pt complexes. These results show that recently developed density functionals may be very useful for studying catalytic systems involving Pd d¹º centers and alkenes.

  7. Study on far field wave patterns and their characteristics of Havelock form green function

    NASA Astrophysics Data System (ADS)

    Xu, Yong; Dong, Wen-cai; Xiao, Wen-bin

    2013-06-01

    A new mathematical integral representation including five integrals about the far field wave shape function of Havelock form translating-pulsating source is obtained by performing variable substitution. Constant-phase curves and propagation wave patterns are investigated by applying stationary phase analysis method to the new representation. Some findings are summarized as follows: (1) when 0< τ <0.25 (where τ is the Strouhal number), three types of stationary phase curves corresponding to three propagation wave patterns such as fan wave pattern, inner V and outer V wave patterns, are found in the integral representation. (2) When τ>0.25, besides three types of wave patterns such as a ring-faning wave pattern, a fan wave pattern and an inner V wave pattern, a new one called parallel wave pattern is also found which not only exists in the integrals about the ring-fan wave and fan wave, but also in the integrals whose interval is [0, γ] In addition, Characteristics about these parallel waves such as mathematical expressions, existence conditions, propagation directions and wave lengths are obtained, and cancellation relationships between these parallel waves are stated, which certificates the fact that there are no parallel waves existing in the far field.

  8. Bohmian Conditional Wave Functions (and the status of the quantum state)

    NASA Astrophysics Data System (ADS)

    Norsen, Travis

    2016-03-01

    The de Broglie - Bohm pilot-wave theory - uniquely among realistic candidate quantum theories - allows a straightforward and simple definition of the wave function of a subsystem of some larger system (such as the entire universe). Such sub-system wave functions are called “Conditional Wave Functions” (CWFs). Here we explain this concept and indicate the CWF's role in the Bohmian explanation of the usual quantum formalism, and then develop (and motivate) the more speculative idea that something like single-particle wave functions could replace the (ontologically problematical) universal wave function in some future, empirically adequate, pilot-wave-type theory. Throughout the presentation is pedagogical and points are illustrated with simple toy models.

  9. Application of the energy reassignment method to measure accurate Rayleigh and Love wave group velocities from ambient seismic noise cross-correlations

    NASA Astrophysics Data System (ADS)

    Witek, M.; Kang, T. S.; van der Lee, S.

    2015-12-01

    We have collected three-component data from 122 Korean accelerometer stations for the month of December in 2014. We apply similar techniques described by Zha et al. (2013) to retrieve accurate station orientation angles, in order to rotate the horizontal component data into the radial and transverse frame of reference, and for subsequent measurement of Love wave group velocity dispersion. We simultaneously normalize all three components of a daily noise record via the frequency-time normalization (FTN) method. Each component is divided by the average signal envelope in an effort to retain relative amplitude information between all three components. Station orientations are found by a grid search for the orientation azimuth which maximizes the coherency between the radial-vertical cross-correlation and the Hilbert transformed vertical-vertical cross-correlation. After measuring orientation angles, we cross-correlate and rotate the data. Typically, the group velocity dispersion curves are measured using the frequency time analysis technique (FTAN), effectively producing spectrograms with significant uncertainty in the time-frequency plane. The spectrogram approach retains only the amplitude information of the short-time Fourier transform (STFT). However, Kodera et al (1976) show that by taking into account the phase information, the concepts of instantaneous frequency and group-time delay can be used to compute the first moment of the signal power in the frequency and time domains. During energy reassignment, the signal power calculated using the STFT at a point (t0,f0t_0, f_0) is reassigned to the location of the first moment (t^g,f^ihat{t}_g,hat{f}_i), where t^ghat{t}_g is the group-time delay and f^ihat{f}_i is the instantaneous frequency. We apply the method of energy reassignment to produce precise Rayleigh and Love wave group velocity measurements in the frequency range 0.1 - 1.0 Hz. Tests on synthetic data show more accurate retrieval of group velocities at

  10. Riemann {zeta} function from wave-packet dynamics

    SciTech Connect

    Mack, R.; Schleich, W. P.; Dahl, J. P.; Moya-Cessa, H.; Strunz, W. T.; Walser, R.

    2010-09-15

    We show that the time evolution of a thermal phase state of an anharmonic oscillator with logarithmic energy spectrum is intimately connected to the generalized Riemann {zeta} function {zeta}(s,a). Indeed, the autocorrelation function at a time t is determined by {zeta}({sigma}+i{tau},a), where {sigma} is governed by the temperature of the thermal phase state and {tau} is proportional to t. We use the JWKB method to solve the inverse spectral problem for a general logarithmic energy spectrum; that is, we determine a family of potentials giving rise to such a spectrum. For large distances, all potentials display a universal behavior; they take the shape of a logarithm. However, their form close to the origin depends on the value of the Hurwitz parameter a in {zeta}(s,a). In particular, we establish a connection between the value of the potential energy at its minimum, the Hurwitz parameter and the Maslov index of JWKB. We compare and contrast exact and approximate eigenvalues of purely logarithmic potentials. Moreover, we use a numerical method to find a potential which leads to exact logarithmic eigenvalues. We discuss possible realizations of Riemann {zeta} wave-packet dynamics using cold atoms in appropriately tailored light fields.

  11. Nonlocal density-functional description constructed from a correlated many-body wave function

    NASA Astrophysics Data System (ADS)

    Umezawa, Naoto; Tsuneyuki, Shinji

    2004-03-01

    We suggest a new approach to the nonlocal density-functional theory. In our method, the nonlocal correlation functional is derived from a correlated many-body wave function using the transcorrelated similarity transformation [1,2]. Our formalism is rigorous in principle if the v-representable density is assumed. In practice, Jastrow-Slater-type wave function is adopted and the correlation functional consists of many-body interactions originated from the Jastrow factor. Instead of struggling with these higher order interactions, we retain only 2-body interactions multiplying an adjusting parameter so that it can reproduce the exact correlation energy for the homogeneous electron gas. Therefore, the computational cost is comparable to the exact exchange method. Moreover, parameters in the Jastrow factor are determined by the two conditions: the cusp conditions and the random-phase approximation without empirical fitting. We found that our correlation functional gives fairly good results for small atoms and ions (He, Li^+, Be^2+, Li, and Be). [1]S. F. Boys and N. C. Handy, Proc. Roy. Soc. A, 309, 209; 310, 43; 310, 63; 311, 309. [2] N. Umezawa and S. Tsuneyuki, J. Chem. Phys. 119, 10015 (2003).

  12. The index of orthognathic functional treatment need accurately prioritises those patients already selected for orthognathic surgery within the NHS.

    PubMed

    Shah, Rupal; Breeze, John; Chand, Mohit; Stockton, Peter

    2016-06-01

    The index of orthognathic functional treatment need (IOFTN) is a newly-proposed system to help to prioritise patients for orthognathic treatment. The five categories are similar to those used in orthodontics, but include additional parameters such as sleep apnoea and facial asymmetry. The aim of this audit was to validate the index and find out the potential future implications, should such a system ever be adopted by commissioners. We calculated the IOFTN category of 100 consecutive patients who had orthognathic surgery between 2010-14 using clinical notes, photographs, study models, and radiographs, and determined the number in categories 4 or 5, analogous to the current indications for orthodontic treatment within the NHS. Sufficient clinical information was available to categorise 59/100 patients, and 56 of the 59 (95%) were in either category 4 or 5. All three of the remaining patients (in categories 1-3) who were operated on were treated because of the anticipated favourable impact on their quality of life. The IOFTN has been proposed for use in future commissioning of orthognathic services within the NHS, and this study has confirmed its efficacy in prioritising treatment accurately, with 95% of patients being in categories 4 or 5. We recommend that the orthognathic treatment index be adapted to include additional psychosocial assessment so that patients who fall into the lower functional categories are not automatically excluded from this potentially life-changing treatment.

  13. Photon wave function formalism for analysis of Mach-Zehnder interferometer and sum-frequency generation

    NASA Astrophysics Data System (ADS)

    Ritboon, Atirach; Daengngam, Chalongrat; Pengpan, Teparksorn

    2016-08-01

    Biakynicki-Birula introduced a photon wave function similar to the matter wave function that satisfies the Schrödinger equation. Its second quantization form can be applied to investigate nonlinear optics at nearly full quantum level. In this paper, we applied the photon wave function formalism to analyze both linear optical processes in the well-known Mach-Zehnder interferometer and nonlinear optical processes for sum-frequency generation in dispersive and lossless medium. Results by photon wave function formalism agree with the well-established Maxwell treatments and existing experimental verifications.

  14. Wave function for time-dependent harmonically confined electrons in a time-dependent electric field.

    PubMed

    Li, Yu-Qi; Pan, Xiao-Yin; Sahni, Viraht

    2013-09-21

    The many-body wave function of a system of interacting particles confined by a time-dependent harmonic potential and perturbed by a time-dependent spatially homogeneous electric field is derived via the Feynman path-integral method. The wave function is comprised of a phase factor times the solution to the unperturbed time-dependent Schrödinger equation with the latter being translated by a time-dependent value that satisfies the classical driven equation of motion. The wave function reduces to that of the Harmonic Potential Theorem wave function for the case of the time-independent harmonic confining potential. PMID:24070284

  15. About Essence of the Wave Function on Atomic Level and in Superconductors

    SciTech Connect

    Nikulov, A. V.

    2007-12-03

    The wave function was proposed for description of quantum phenomena on the atomic level. But now it is well known that quantum phenomena are observed not only on atomic level and the wave function is used for description of macroscopic quantum phenomena, such as superconductivity. The essence of the wave function on level elementary particles was and is the subject of heated argument among founders of quantum mechanics and other physicists. This essence seems more clear in superconductor. But impossibility of probabilistic interpretation of wave function in this case results to obvious contradiction of quantum principles with some fundamental principles of physics.

  16. On- and off-resonance radiation-atom-coupling matrix elements involving extended atomic wave functions

    NASA Astrophysics Data System (ADS)

    Komninos, Yannis; Mercouris, Theodoros; Nicolaides, Cleanthes A.

    2014-01-01

    In continuation of our earlier works, we present results concerning the computation of matrix elements of the multipolar Hamiltonian (MPH) between extended wave functions that are obtained numerically. The choice of the MPH is discussed in connection with the broader issue of the form of radiation-atom (or -molecule) interaction that is appropriate for the systematic solution of various problems of matter-radiation interaction. We derive analytic formulas, in terms of the sine-integral function and spherical Bessel functions of various orders, for the cumulative radial integrals that were obtained and calculated by Komninos, Mercouris, and Nicolaides [Phys. Rev. A 71, 023410 (2005), 10.1103/PhysRevA.71.023410]. This development allows the much faster and more accurate computation of such matrix elements, a fact that enhances the efficiency with which the time-dependent Schrödinger equation is solved nonperturbatively, in the framework of the state-specific expansion approach. The formulas are applicable to the general case where a pair of orbitals with angular parts |ℓ1,m1> and |ℓ2,m2> are coupled radiatively. As a test case, we calculate the matrix elements of the electric field and of the paramagnetic operators for on- and off-resonance transitions, between hydrogenic circular states of high angular momentum, whose quantum numbers are chosen so as to satisfy electric dipole and electric quadrupole selection rules. Because of the nature of their wave function (they are nodeless and the large centrifugal barrier keeps their overwhelming part at large distances from the nucleus), the validity of the electric dipole approximation in various applications where the off-resonance couplings must be considered becomes precarious. For example, for the transition from the circular state with n = 20 to that with n = 21, for which ≈400 a.u., the dipole approximation starts to fail already at XUV wavelengths (λ <125nm).

  17. A Wave Equation Migration Method for Receiver Function Imaging

    NASA Astrophysics Data System (ADS)

    Chen, L.; Wen, L.; Zheng, T.

    2004-12-01

    A wave equation based poststack depth migration method is proposed to image the crustal and upper mantle structures using teleseismic receiver functions. By utilizing a frequency-wavenumber domain one-way phase-screen propagator for wavefield extrapolation in the migration scheme, the common conversion point (CCP) stacked receiver functions are backward propagated to construct the subsurface structural images. Synthetic experiments demonstrate the validity of the migration method for a variety of laterally heterogeneous models. The migrated images show considerable improvement over the CCP images in recovering the structural features. The phase-screen propagator migration method proves to be particularly useful for imaging complex structures and deep discontinuities overlain by strong shallow anomalies, because of its capability of handling lateral velocity variations. Influences of several factors on the image quality of the poststack migration are further investigated, including inter-station spacing, noise level of the data, velocity model used in migration, and earthquake distribution (incident direction of source fields). Theoretical derivation and numerical results suggest that both the CCP stacking and the poststack migration of receiver functions need to be designed in a target-oriented way for reliable and efficient imaging, and special consideration on earthquake distribution is particularly required in designing seismic experiments if structures of large dips are present. The proposed wav equation migration scheme is applied to image the Earth's internal structures using a number of dense field data sets collected at many seismic arrays in Asia. The constructed images reveal several interesting subsurface structures of the study regions and synthetic tests indicate that those subsurface features are well resolved by the seismic data. Significant improvements of the image quality demonstrate the great potential and flexibility of the proposed migration

  18. Accurate PSF-matched photometry and photometric redshifts for the extreme deep field with the Chebyshev-Fourier functions

    NASA Astrophysics Data System (ADS)

    Jiménez-Teja, Y.; Benítez, N.; Molino, A.; Fernandes, C. A. C.

    2015-10-01

    Photometric redshifts, which have become the cornerstone of several of the largest astronomical surveys like PanStarrs, DES, J-PAS and LSST, require precise measurements of galaxy photometry in different bands using a consistent physical aperture. This is not trivial, due to the variation in the shape and width of the point spread function (PSF) introduced by wavelength differences, instrument positions and atmospheric conditions. Current methods to correct for this effect rely on a detailed knowledge of PSF characteristics as a function of the survey coordinates, which can be difficult due to the relative paucity of stars tracking the PSF behaviour. Here we show that it is possible to measure accurate, consistent multicolour photometry without knowing the shape of the PSF. The Chebyshev-Fourier functions (CHEFs) can fit the observed profile of each object and produce high signal-to-noise integrated flux measurements unaffected by the PSF. These total fluxes, which encompass all the galaxy populations, are much more useful for galaxy evolution studies than aperture photometry. We compare the total magnitudes and colours obtained using our software to traditional photometry with SEXTRACTOR, using real data from the COSMOS survey and the Hubble Ultra-Deep Field (HUDF). We also apply the CHEF technique to the recently published eXtreme Deep Field (XDF) and compare the results to those from COLORPRO on the HUDF. We produce a photometric catalogue with 35 732 sources (10 823 with signal-to-noise ratio ≥5), reaching a photometric redshift precision of 2 per cent due to the extraordinary depth and wavelength coverage of the eXtreme Deep Field images.

  19. Construction of exchange repulsion in terms of the wave functions at QM/MM boundary region

    SciTech Connect

    Takahashi, Hideaki Umino, Satoru; Morita, Akihiro

    2015-08-28

    We developed a simple method to calculate exchange repulsion between a quantum mechanical (QM) solute and a molecular mechanical (MM) molecule in the QM/MM approach. In our method, the size parameter in the Buckingham type potential for the QM solute is directly determined in terms of the one-electron wave functions of the solute. The point of the method lies in the introduction of the exchange core function (ECF) defined as a Slater function which mimics the behavior of the exterior electron density at the QM/MM boundary region. In the present paper, the ECF was constructed in terms of the Becke-Roussel (BR) exchange hole function. It was demonstrated that the ECF yielded by the BR procedure can faithfully reproduce the radial behavior of the electron density of a QM solute. The size parameter of the solute as well as the exchange repulsion are, then, obtained using the overlap model without any fitting procedure. To examine the efficiency of the method, it was applied to calculation of the exchange repulsions for minimal QM/MM systems, hydrogen-bonded water dimer, and H{sub 3}O{sup +}–H{sub 2}O. We found that our approach is able to reproduce the potential energy curves for these systems showing reasonable agreements with those given by accurate full quantum chemical calculations.

  20. Lamb waves propagation in functionally graded piezoelectric materials by Peano-series method.

    PubMed

    Ben Amor, Morched; Ben Ghozlen, Mohamed Hédi

    2015-01-01

    The Peano-series expansion is used to investigate the propagation of the lowest-order symmetric (S0) and antisymmetric (A0) Lamb wave modes in a functionally graded piezoelectric material (FGPM) plate. Aluminum nitride has been retained for illustration, it is polarized along the thickness axis, and at the same time the material properties change gradually perpendicularly to the plate with an exponential variation. The effects of the gradient variation on the phase velocity and the coupling electromechanical factor are obtained. Appropriate curves are given to reflect their behavior with respect to frequency. The highest value of the electromechanical coupling factor has been observed for S0 mode, it is close to six percent, conversely for A0 mode it does not exceed 1.5%. The coupling factor maxima undergo a shift toward the high frequency area when the corresponding gradient coefficient increases. The Peano-series method computed under Matlab software, gives rapid convergence and accurate phase velocity when analysing Lamb waves in FGPM plate. The obtained numerical results can be used to design different sensors with high performance working at different frequency ranges by adjusting the extent of the gradient property.

  1. First-principles calculation of diamagnetic band structure. II. Spectrum and wave functions

    NASA Astrophysics Data System (ADS)

    Schellnhuber, Hans-Joachim; Obermair, Gustav M.; Rauh, Alexander

    1981-05-01

    The diamagnetic band structure is calculated by means of a variational method. This is done for the simplest nontrivial crystal potential which is characterized by two elementary wave vectors in the plane normal to the magnetic field. The numerical calculations are highly accurate and provide an energy spectrum which is simultaneously correct in the high-field (Landau) case, in the magnetic breakdown area, and in the low-field (Onsager) regime. For comparison we calculate also the spectrum of the effective Peierls-Onsager Hamiltonian (POH) which has been used so far almost exclusively to describe the diamagnetic phenomena in solids. This semiclassical theory turns out to be in serious disagreement with the first-principles spectrum when the effective POH refers to a degenerate Bloch band. We show also that the invariance group of the POH is different from that of the original Hamiltonian. The structure of the wave functions is analyzed in terms of two superposed space periods, one being related to the Larmor radius, the other to the lattice constant.

  2. Inside looking out: Probing JIMWLK wave functions with BFKL calculations

    SciTech Connect

    Altinoluk, Tolga; Kovner, Alex; Levin, Eugene

    2010-10-01

    We investigate the relation between the eigenvalues and eigenfunctions of the Balitsky-Fadin-Kuraev-Lipatov (BFKL) and Jalilian-Marian-Iancu-McLerran-Weigert-Leonidov-Kovner (JIMWLK/KLWMIJ) Hamiltonians. We show that the eigenvalues of the BFKL Hamiltonians are also exact eigenvalues of the KLWMIJ (and JIMWLK) Hamiltonian, albeit corresponding to possibly non-normalizable eigenfunctions. The question whether a given eigenfunction of BFKL corresponds to a normalizable eigenfunction of KLWMIJ is rather complicated, except in some obvious cases, and requires independent investigation. As an example to illustrate this relation we concentrate on the color octet exchange in the framework of KLWMIJ Hamiltonian. We show that it corresponds to the reggeized gluon exchange of BFKL, and find first correction to the BFKL wave function, which has the meaning of the impact factor for shadowing correction to the Reggeized gluon. We also show that the bootstrap condition in the KLWMIJ framework is satisfied automatically and does not carry any additional information to that contained in the second quantized structure of the KLWMIJ Hamiltonian. This is an example of how the bootstrap condition inherent in the t-channel unitarity arises in the s-channel picture.

  3. Experimental determination of wave function spread in Si inversion layers

    NASA Astrophysics Data System (ADS)

    Majumdar, Amlan

    2010-08-01

    We have experimentally determined the extent of wave function spread TQM in Si inversion layers on (100)-oriented surface in metal-oxide-semiconductor field-effect transistors (MOSFETs) using the back gate bias sensitivity of front gate threshold voltage of planar fully depleted silicon-on-insulator (SOI) MOSFETs. We show that the sum of TQM for large positive and negative F is an electrically determined value of the SOI thickness TSI. We find that the electric field dependence of TQM for electrons and holes is given by TQM˜F-0.4 and F-0.6, respectively, at high electric fields with TQM being larger for holes at a given F. Larger TQM for holes can be explained by the fact that holes have a smaller effective mass along the confinement direction than electrons in (100) Si. The field dependences of TQM are, however, not consistent with the results of variational calculations that assume single-subband occupancy and predict TQM˜F-1/3. The discrepancy likely indicates that the effects of multiple-subband occupation are significant at room temperature, especially for holes.

  4. Accurate and Efficient Calculation of van der Waals Interactions Within Density Functional Theory by Local Atomic Potential Approach

    SciTech Connect

    Sun, Y. Y.; Kim, Y. H.; Lee, K.; Zhang, S. B.

    2008-01-01

    Density functional theory (DFT) in the commonly used local density or generalized gradient approximation fails to describe van der Waals (vdW) interactions that are vital to organic, biological, and other molecular systems. Here, we propose a simple, efficient, yet accurate local atomic potential (LAP) approach, named DFT+LAP, for including vdW interactions in the framework of DFT. The LAPs for H, C, N, and O are generated by fitting the DFT+LAP potential energy curves of small molecule dimers to those obtained from coupled cluster calculations with single, double, and perturbatively treated triple excitations, CCSD(T). Excellent transferability of the LAPs is demonstrated by remarkable agreement with the JSCH-2005 benchmark database [P. Jurecka et al. Phys. Chem. Chem. Phys. 8, 1985 (2006)], which provides the interaction energies of CCSD(T) quality for 165 vdW and hydrogen-bonded complexes. For over 100 vdW dominant complexes in this database, our DFT+LAP calculations give a mean absolute deviation from the benchmark results less than 0.5 kcal/mol. The DFT+LAP approach involves no extra computational cost other than standard DFT calculations and no modification of existing DFT codes, which enables straightforward quantum simulations, such as ab initio molecular dynamics, on biomolecular systems, as well as on other organic systems.

  5. Covariant nucleon wave function with S, D, and P-state components

    SciTech Connect

    Franz Gross, G. Ramalho, M. T. Pena

    2012-05-01

    Expressions for the nucleon wave functions in the covariant spectator theory (CST) are derived. The nucleon is described as a system with a off-mass-shell constituent quark, free to interact with an external probe, and two spectator constituent quarks on their mass shell. Integrating over the internal momentum of the on-mass-shell quark pair allows us to derive an effective nucleon wave function that can be written only in terms of the quark and diquark (quark-pair) variables. The derived nucleon wave function includes contributions from S, P and D-waves.

  6. Exact density functional and wave function embedding schemes based on orbital localization

    NASA Astrophysics Data System (ADS)

    Hégely, Bence; Nagy, Péter R.; Ferenczy, György G.; Kállay, Mihály

    2016-08-01

    Exact schemes for the embedding of density functional theory (DFT) and wave function theory (WFT) methods into lower-level DFT or WFT approaches are introduced utilizing orbital localization. First, a simple modification of the projector-based embedding scheme of Manby and co-workers [J. Chem. Phys. 140, 18A507 (2014)] is proposed. We also use localized orbitals to partition the system, but instead of augmenting the Fock operator with a somewhat arbitrary level-shift projector we solve the Huzinaga-equation, which strictly enforces the Pauli exclusion principle. Second, the embedding of WFT methods in local correlation approaches is studied. Since the latter methods split up the system into local domains, very simple embedding theories can be defined if the domains of the active subsystem and the environment are treated at a different level. The considered embedding schemes are benchmarked for reaction energies and compared to quantum mechanics (QM)/molecular mechanics (MM) and vacuum embedding. We conclude that for DFT-in-DFT embedding, the Huzinaga-equation-based scheme is more efficient than the other approaches, but QM/MM or even simple vacuum embedding is still competitive in particular cases. Concerning the embedding of wave function methods, the clear winner is the embedding of WFT into low-level local correlation approaches, and WFT-in-DFT embedding can only be more advantageous if a non-hybrid density functional is employed.

  7. Attosecond photoemission dynamics encoded in real-valued continuum wave functions

    NASA Astrophysics Data System (ADS)

    Gaillac, Romain; Vacher, Morgane; Maquet, Alfred; Taïeb, Richard; Caillat, Jérémie

    2016-01-01

    The dynamics of photoemission is fully encoded in the continuum wave functions selected by the transitions. Using numerical simulations on simple benchmark models, we show how scattering phase shifts and photoemission delays can be retrieved from this unambiguously defined class of wave functions. In contrast with standard scattering waves inherited from collision theory, they are real-valued for one-photon transitions and provide a clear-cut interpretation of the delays recently discussed in the framework of attosecond science.

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

    PubMed Central

    2016-01-01

    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. PMID:26854874

  9. Fractal dimensions of wave functions and local spectral measures on the Fibonacci chain

    NASA Astrophysics Data System (ADS)

    Macé, Nicolas; Jagannathan, Anuradha; Piéchon, Frédéric

    2016-05-01

    We present a theoretical framework for understanding the wave functions and spectrum of an extensively studied paradigm for quasiperiodic systems, namely the Fibonacci chain. Our analytical results, which are obtained in the limit of strong modulation of the hopping amplitudes, are in good agreement with published numerical data. In the perturbative limit, we show a symmetry of wave functions under permutation of site and energy indices. We compute the wave-function renormalization factors and from them deduce analytical expressions for the fractal exponents corresponding to individual wave functions, as well as their global averages. The multifractality of wave functions is seen to appear at next-to-leading order in ρ . Exponents for the local spectral density are given, in extremely good accord with numerical calculations. Interestingly, our analytical results for exponents are observed to describe the system rather well even for values of ρ well outside the domain of applicability of perturbation theory.

  10. Coherent cooling of atoms in a frequency-modulated standing laser wave: Wave function and stochastic trajectory approaches

    SciTech Connect

    Argonov, V. Yu.

    2014-11-15

    The wave function of a moderately cold atom in a stationary near-resonant standing light wave delocalizes very fast due to wave packet splitting. However, we show that frequency modulation of the field can suppress packet splitting for some atoms whose specific velocities are in a narrow range. These atoms remain localized in a small space for a long time. We demonstrate and explain this effect numerically and analytically. We also demonstrate that the modulated field can not only trap but also cool the atoms. We perform a numerical experiment with a large atomic ensemble having wide initial velocity and energy distributions. During the experiment, most of atoms leave the wave while the trapped atoms have a narrow energy distribution.

  11. Multi-level quantum Monte Carlo wave functions for complex reactions: the decomposition of α-hydroxy-dimethylnitrosamine.

    PubMed

    Fracchia, Francesco; Filippi, Claudia; Amovilli, Claudio

    2014-01-01

    We present here several novel features of our recently proposed Jastrow linear generalized valence bond (J-LGVB) wave functions, which allow a consistently accurate description of complex potential energy surfaces (PES) of medium-large systems within quantum Monte Carlo (QMC). In particular, we develop a multilevel scheme to treat different regions of the molecule at different levels of the theory. As prototypical study case, we investigate the decomposition of α-hydroxy-dimethylnitrosamine, a carcinogenic metabolite of dimethylnitrosamine (NDMA), through a two-step mechanism of isomerization followed by a retro-ene reaction. We compute a reliable reaction path with the quadratic configuration interaction method and employ QMC for the calculation of the electronic energies. We show that the use of multideterminantal wave functions is very important to correctly describe the critical points of this PES within QMC, and that our multilevel J-LGVB approach is an effective tool to significantly reduce the cost of QMC calculations without loss of accuracy. As regards the complex PES of α-hydroxy-dimethylnitrosamine, the accurate energies computed with our approach allows us to confirm the validity of the two-step reaction mechanism of decomposition originally proposed within density functional theory, but with some important differences in the barrier heights of the individual steps.

  12. Numerical methods for the calculation of special functions of wave catastrophes

    NASA Astrophysics Data System (ADS)

    Ipatov, E. B.; Lukin, D. S.; Palkin, E. A.

    1985-02-01

    The paper investigates the properties of special functions which are used for the asymptotic description of the structure of wave fields near various types of focusings. These functions are realized in software packages for the BESM-6 computer using FORTRAN. The canonical equations and basic properties of these functions are examined along with the development of numerical algorithms for their computation. These functions may be applied in the study of various types of wave problems, including: (1) radio wave propagation in the ionosphere and ionospheric waveguide channels; (2) the fine structure of sound fields in an acoustic duct; and (3) the focusing of laser radiation reflected from a rough surface.

  13. Covariant spectator theory of $np$ scattering:\\\\ Effective range expansions and relativistic deuteron wave functions

    SciTech Connect

    Franz Gross, Alfred Stadler

    2010-09-01

    We present the effective range expansions for the 1S0 and 3S1 scattering phase shifts, and the relativistic deuteron wave functions that accompany our recent high precision fits (with \\chi^2/N{data} \\simeq 1) to the 2007 world np data below 350 MeV. The wave functions are expanded in a series of analytical functions (with the correct asymptotic behavior at both large and small arguments) that can be Fourier-transformed from momentum to coordinate space and are convenient to use in any application. A fortran subroutine to compute these wave functions can be obtained from the authors.

  14. Accurate quantum chemical calculations

    NASA Technical Reports Server (NTRS)

    Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.; Taylor, Peter R.

    1989-01-01

    An important goal of quantum chemical calculations is to provide an understanding of chemical bonding and molecular electronic structure. A second goal, the prediction of energy differences to chemical accuracy, has been much harder to attain. First, the computational resources required to achieve such accuracy are very large, and second, it is not straightforward to demonstrate that an apparently accurate result, in terms of agreement with experiment, does not result from a cancellation of errors. Recent advances in electronic structure methodology, coupled with the power of vector supercomputers, have made it possible to solve a number of electronic structure problems exactly using the full configuration interaction (FCI) method within a subspace of the complete Hilbert space. These exact results can be used to benchmark approximate techniques that are applicable to a wider range of chemical and physical problems. The methodology of many-electron quantum chemistry is reviewed. Methods are considered in detail for performing FCI calculations. The application of FCI methods to several three-electron problems in molecular physics are discussed. A number of benchmark applications of FCI wave functions are described. Atomic basis sets and the development of improved methods for handling very large basis sets are discussed: these are then applied to a number of chemical and spectroscopic problems; to transition metals; and to problems involving potential energy surfaces. Although the experiences described give considerable grounds for optimism about the general ability to perform accurate calculations, there are several problems that have proved less tractable, at least with current computer resources, and these and possible solutions are discussed.

  15. Probability function of breaking-limited surface elevation. [wind generated waves of ocean

    NASA Technical Reports Server (NTRS)

    Tung, C. C.; Huang, N. E.; Yuan, Y.; Long, S. R.

    1989-01-01

    The effect of wave breaking on the probability function of surface elevation is examined. The surface elevation limited by wave breaking zeta sub b(t) is first related to the original wave elevation zeta(t) and its second derivative. An approximate, second-order, nonlinear, non-Gaussian model for zeta(t) of arbitrary but moderate bandwidth is presented, and an expression for the probability density function zeta sub b(t) is derived. The results show clearly that the effect of wave breaking on the probability density function of surface elevation is to introduce a secondary hump on the positive side of the probability density function, a phenomenon also observed in wind wave tank experiments.

  16. Accurate dipole polarizabilities for water clusters n=2-12 at the coupled-cluster level of theory and benchmarking of various density functionals.

    SciTech Connect

    Hammond, J.; Govind, N.; Kowalski, K.; Autschbach, J.; Xantheas, S.; PNNL; Univ. of Buffalo

    2009-12-07

    The static dipole polarizabilities of water clusters (2 {le} N {le} 12) are determined at the coupled-cluster level of theory (CCSD). For the dipole polarizability of the water monomer it was determined that the role of the basis set is more important than that of electron correlation and that the basis set augmentation converges with two sets of diffuse functions. The CCSD results are used to benchmark a variety of density functionals while the performance of several families of basis sets (Dunning, Pople, and Sadlej) in producing accurate values for the polarizabilities was also examined. The Sadlej family of basis sets was found to produce accurate results when compared to the ones obtained with the much larger Dunning basis sets. It was furthermore determined that the PBE0 density functional with the aug-cc-pVDZ basis set produces overall remarkably accurate polarizabilities at a moderate computational cost.

  17. Coherent molecular transistor: Control through variation of the gate wave function

    SciTech Connect

    Ernzerhof, Matthias

    2014-03-21

    In quantum interference transistors (QUITs), the current through the device is controlled by variation of the gate component of the wave function that interferes with the wave function component joining the source and the sink. Initially, mesoscopic QUITs have been studied and more recently, QUITs at the molecular scale have been proposed and implemented. Typically, in these devices the gate lead is subjected to externally adjustable physical parameters that permit interference control through modifications of the gate wave function. Here, we present an alternative model of a molecular QUIT in which the gate wave function is directly considered as a variable and the transistor operation is discussed in terms of this variable. This implies that we specify the gate current as well as the phase of the gate wave function component and calculate the resulting current through the source-sink channel. Thus, we extend on prior works that focus on the phase of the gate wave function component as a control parameter while having zero or certain discrete values of the current. We address a large class of systems, including finite graphene flakes, and obtain analytic solutions for how the gate wave function controls the transistor.

  18. Longitudinal wave function control in single quantum dots with an applied magnetic field.

    PubMed

    Cao, Shuo; Tang, Jing; Gao, Yunan; Sun, Yue; Qiu, Kangsheng; Zhao, Yanhui; He, Min; Shi, Jin-An; Gu, Lin; Williams, David A; Sheng, Weidong; Jin, Kuijuan; Xu, Xiulai

    2015-01-01

    Controlling single-particle wave functions in single semiconductor quantum dots is in demand to implement solid-state quantum information processing and spintronics. Normally, particle wave functions can be tuned transversely by an perpendicular magnetic field. We report a longitudinal wave function control in single quantum dots with a magnetic field. For a pure InAs quantum dot with a shape of pyramid or truncated pyramid, the hole wave function always occupies the base because of the less confinement at base, which induces a permanent dipole oriented from base to apex. With applying magnetic field along the base-apex direction, the hole wave function shrinks in the base plane. Because of the linear changing of the confinement for hole wave function from base to apex, the center of effective mass moves up during shrinking process. Due to the uniform confine potential for electrons, the center of effective mass of electrons does not move much, which results in a permanent dipole moment change and an inverted electron-hole alignment along the magnetic field direction. Manipulating the wave function longitudinally not only provides an alternative way to control the charge distribution with magnetic field but also a new method to tune electron-hole interaction in single quantum dots. PMID:25624018

  19. Coherent molecular transistor: control through variation of the gate wave function.

    PubMed

    Ernzerhof, Matthias

    2014-03-21

    In quantum interference transistors (QUITs), the current through the device is controlled by variation of the gate component of the wave function that interferes with the wave function component joining the source and the sink. Initially, mesoscopic QUITs have been studied and more recently, QUITs at the molecular scale have been proposed and implemented. Typically, in these devices the gate lead is subjected to externally adjustable physical parameters that permit interference control through modifications of the gate wave function. Here, we present an alternative model of a molecular QUIT in which the gate wave function is directly considered as a variable and the transistor operation is discussed in terms of this variable. This implies that we specify the gate current as well as the phase of the gate wave function component and calculate the resulting current through the source-sink channel. Thus, we extend on prior works that focus on the phase of the gate wave function component as a control parameter while having zero or certain discrete values of the current. We address a large class of systems, including finite graphene flakes, and obtain analytic solutions for how the gate wave function controls the transistor.

  20. Longitudinal wave function control in single quantum dots with an applied magnetic field

    PubMed Central

    Cao, Shuo; Tang, Jing; Gao, Yunan; Sun, Yue; Qiu, Kangsheng; Zhao, Yanhui; He, Min; Shi, Jin-An; Gu, Lin; Williams, David A.; Sheng, Weidong; Jin, Kuijuan; Xu, Xiulai

    2015-01-01

    Controlling single-particle wave functions in single semiconductor quantum dots is in demand to implement solid-state quantum information processing and spintronics. Normally, particle wave functions can be tuned transversely by an perpendicular magnetic field. We report a longitudinal wave function control in single quantum dots with a magnetic field. For a pure InAs quantum dot with a shape of pyramid or truncated pyramid, the hole wave function always occupies the base because of the less confinement at base, which induces a permanent dipole oriented from base to apex. With applying magnetic field along the base-apex direction, the hole wave function shrinks in the base plane. Because of the linear changing of the confinement for hole wave function from base to apex, the center of effective mass moves up during shrinking process. Due to the uniform confine potential for electrons, the center of effective mass of electrons does not move much, which results in a permanent dipole moment change and an inverted electron-hole alignment along the magnetic field direction. Manipulating the wave function longitudinally not only provides an alternative way to control the charge distribution with magnetic field but also a new method to tune electron-hole interaction in single quantum dots. PMID:25624018

  1. A spline approach to trial wave functions for variational and diffusion Monte Carlo

    NASA Astrophysics Data System (ADS)

    Bressanini, Dario; Fabbri, Giordano; Mella, Massimo; Morosi, Gabriele

    1999-10-01

    We describe how to combine the variational Monte Carlo method with a spline description of the wave function to obtain a powerful and flexible method to optimize electronic and nuclear wave functions. A property of this method is that the optimization is performed "locally": During the optimization, the attention is focused on a region of the wave function at a certain time, with little or no perturbation in far away regions. This allows a fine tuning of the wave function even in cases where there is no experience on how to choose a good functional form and a good basis set. After the optimization, the splines were fitted using more familiar analytical global functions. The flexibility of the method is shown by calculating the electronic wave function for some two and three electron systems, and the nuclear wave function for the helium trimer. For 4He3, using a two-body helium-helium potential, we obtained the best variational function to date, which allows us to estimate the exact energy with a very small variance by a diffusion Monte Carlo simulation.

  2. Propagation of ultrasonic Love waves in nonhomogeneous elastic functionally graded materials.

    PubMed

    Kiełczyński, P; Szalewski, M; Balcerzak, A; Wieja, K

    2016-02-01

    This paper presents a theoretical study of the propagation behavior of ultrasonic Love waves in nonhomogeneous functionally graded elastic materials, which is a vital problem in the mechanics of solids. The elastic properties (shear modulus) of a semi-infinite elastic half-space vary monotonically with the depth (distance from the surface of the material). The Direct Sturm-Liouville Problem that describes the propagation of Love waves in nonhomogeneous elastic functionally graded materials is formulated and solved by using two methods: i.e., (1) Finite Difference Method, and (2) Haskell-Thompson Transfer Matrix Method. The dispersion curves of phase and group velocity of surface Love waves in inhomogeneous elastic graded materials are evaluated. The integral formula for the group velocity of Love waves in nonhomogeneous elastic graded materials has been established. The effect of elastic non-homogeneities on the dispersion curves of Love waves is discussed. Two Love wave waveguide structures are analyzed: (1) a nonhomogeneous elastic surface layer deposited on a homogeneous elastic substrate, and (2) a semi-infinite nonhomogeneous elastic half-space. Obtained in this work, the phase and group velocity dispersion curves of Love waves propagating in the considered nonhomogeneous elastic waveguides have not previously been reported in the scientific literature. The results of this paper may give a deeper insight into the nature of Love waves propagation in elastic nonhomogeneous functionally graded materials, and can provide theoretical guidance for the design and optimization of Love wave based devices.

  3. Non-Gaussian wave functionals in Coulomb gauge Yang-Mills theory

    SciTech Connect

    Campagnari, Davide R.; Reinhardt, Hugo

    2010-11-15

    A general method to treat non-Gaussian vacuum wave functionals in the Hamiltonian formulation of a quantum field theory is presented. By means of Dyson-Schwinger techniques, the static Green functions are expressed in terms of the kernels arising in the Taylor expansion of the exponent of the vacuum wave functional. These kernels are then determined by minimizing the vacuum expectation value of the Hamiltonian. The method is applied to Yang-Mills theory in Coulomb gauge, using a vacuum wave functional whose exponent contains up to quartic terms in the gauge field. An estimate of the cubic and quartic interaction kernels is given using as input the gluon and ghost propagators found with a Gaussian wave functional.

  4. Semiclassical and quantum analysis of a free-particle Hermite wave function

    NASA Astrophysics Data System (ADS)

    Strange, P.

    2014-04-01

    In this Brief Report we discuss a solution of the free-particle Schrödinger equation in which the time and space dependence are not separable. The wave function is written as a product of exponential terms, Hermite polynomials, and a phase. The peaks in the wave function decelerate and then accelerate around t =0. We analyze this behavior within both a quantum and a semiclassical regime. We show that the acceleration does not represent true acceleration of the particle but can be related to the envelope function of the allowed classical paths. Comparison with other "accelerating" wave functions is also made. The analysis provides considerable insight into the meaning of the quantum wave function.

  5. Data synthesis and display programs for wave distribution function analysis

    NASA Technical Reports Server (NTRS)

    Storey, L. R. O.; Yeh, K. J.

    1992-01-01

    At the National Space Science Data Center (NSSDC) software was written to synthesize and display artificial data for use in developing the methodology of wave distribution analysis. The software comprises two separate interactive programs, one for data synthesis and the other for data display.

  6. Green's function of the strip-slab guide by plane-wave-spectrum synthesis

    NASA Astrophysics Data System (ADS)

    Sen, T. K.; Basuray, A.; Datta, A. K.

    1987-11-01

    The application of the plane-wave-spectrum method to strip-slab waveguides is described. The dispersion equation of the structure is first evaluated from the condition of self-consistency of rays. By treating the modes as the superpositions of plane waves, Green's function for the structure is subsequently derived.

  7. A Study on Propagation Characteristic of One-dimensional Stress Wave in Functionally Graded Armor Composites

    NASA Astrophysics Data System (ADS)

    Yang, S. Y.; Liu, X.; Cao, D. F.; Mei, H.; Lei, Z. T.; Liu, L. S.

    2013-03-01

    The development of Functionally Graded Materials (FGM) for energy-absorbing applications requires understanding of stress wave propagation in these structures in order to optimize their resistance to failure. One-dimensional stress wave in FGM composites under elastic and plastic wave loading have been investigated. The stress distributions through the thickness and stress status have been analyzed and some comparisons have been done with the materials of sharp interfaces (two-layered material). The results demonstrate that the gradient structure design greatly decreases the severity of the stress concentrations at the interfaces and there are no clear differences in stress distribution in FGM composites under elastic and plastic wave loading.

  8. A Study of Regional Wave Source Time Functions of Central Asian Earthquakes

    NASA Astrophysics Data System (ADS)

    Xie, J.; Perry, M. R.; Schult, F. R.; Wood, J.

    2014-12-01

    Despite the extensive use of seismic regional waves in seismic event identification and attenuation tomography, very little is known on how seismic sources radiate energy into these waves. For example, whether regional Lg wave has the same source spectrum as that of the local S has been questioned by Harr et al. and Frenkel et al. three decades ago; many current investigators assume source spectra in Lg, Sn, Pg, Pn and Lg coda waves have either the same or very similar corner frequencies, in contrast to local P and S spectra whose corner frequencies differ. The most complete information on how the finite source ruptures radiate energy into regional waves is contained in the time domain source time functions (STFs). To estimate the STFs of regional waves using the empirical Green's function (EGF) method, we have been substantially modifying a semi-automotive computer procedure to cope with the increasingly diverse and inconsistent naming patterns of new data files from the IRIS DMC. We are applying the modified procedure to many earthquakes in central Asia to study the STFs of various regional waves to see whether they have the same durations and pulse shapes, and how frequently source directivity occur. When applicable, we also examine the differences between STFs of local P and S waves and those of regional waves. The result of these analyses will be presented at the meeting.

  9. Green`s function implementation of common-offset, wave-equation migration

    SciTech Connect

    Ehinger, A.; Lailly, P.; Marfurt, K.J.

    1996-11-01

    Common-offset migration is extremely important in the context of migration velocity analysis (MVA) since it generates geologically interpretable migrated images. However, only a wave-equation-based migration handles multipathing of energy in contrast to the popular Kirchhoff migration with first-arrival traveltimes. The authors have combined the superior treatment of multipathing of energy by wave-equation-based migration with the advantages of the common-offset domain for MVA by implementing wave-equation migration algorithms via the use of finite-difference Green`s functions. With this technique, the authors are able to apply wave-equation migration in measurement configurations that are usually considered to be of the realm of Kirchhoff migration. In particular, wave-equation migration of common offset sections becomes feasible. The application of the wave-equation, common-offset migration algorithm to the Marmousi data set confirms the large increase in interpretability of individual migrated sections, for about twice the cost of standard wave-equation common-shot migration. The implementation of wave-equation migration via the Green`s functions is based on wavefield extrapolation via paraxial one-way wave equations. For these equations, theoretical results allow one to perform exact inverse extrapolation of wavefields.

  10. Characterizing the parent Hamiltonians for a complete set of orthogonal wave functions: An inverse quantum problem

    NASA Astrophysics Data System (ADS)

    Ramezanpour, A.

    2016-06-01

    We study the inverse problem of constructing an appropriate Hamiltonian from a physically reasonable set of orthogonal wave functions for a quantum spin system. Usually, we are given a local Hamiltonian and our goal is to characterize the relevant wave functions and energies (the spectrum) of the system. Here, we take the opposite approach; starting from a reasonable collection of orthogonal wave functions, we try to characterize the associated parent Hamiltonians, to see how the wave functions and the energy values affect the structure of the parent Hamiltonian. Specifically, we obtain (quasi) local Hamiltonians by a complete set of (multilayer) product states and a local mapping of the energy values to the wave functions. On the other hand, a complete set of tree wave functions (having a tree structure) results to nonlocal Hamiltonians and operators which flip simultaneously all the spins in a single branch of the tree graph. We observe that even for a given set of basis states, the energy spectrum can significantly change the nature of interactions in the Hamiltonian. These effects can be exploited in a quantum engineering problem optimizing an objective functional of the Hamiltonian.

  11. Wave function for dissipative harmonically confined electrons in a time-dependent electric field

    NASA Astrophysics Data System (ADS)

    Lai, Meng-Yun; Pan, Xiao-Yin; Li, Yu-Qi

    2016-07-01

    We investigate the many-body wave function of a dissipative system of interacting particles confined by a harmonic potential and perturbed by a time-dependent spatially homogeneous electric field. Applying the method of Yu and Sun (1994), it is found that the wave function is comprised of a phase factor times the solution to the unperturbed time-dependent (TD) Schrödinger equation with the latter being translated by a time-dependent value that satisfies the classical damped driven equation of motion, plus an addition fluctuation term due to the Brownian motion. The wave function reduces to that of the Harmonic Potential Theorem (HPT) wave function in the absence of the dissipation. An example of application of the results derived is also given.

  12. Approximate analytical time-domain Green's functions for the Caputo fractional wave equation.

    PubMed

    Kelly, James F; McGough, Robert J

    2016-08-01

    The Caputo fractional wave equation [Geophys. J. R. Astron. Soc. 13, 529-539 (1967)] models power-law attenuation and dispersion for both viscoelastic and ultrasound wave propagation. The Caputo model can be derived from an underlying fractional constitutive equation and is causal. In this study, an approximate analytical time-domain Green's function is derived for the Caputo equation in three dimensions (3D) for power law exponents greater than one. The Green's function consists of a shifted and scaled maximally skewed stable distribution multiplied by a spherical spreading factor 1/(4πR). The approximate one dimensional (1D) and two dimensional (2D) Green's functions are also computed in terms of stable distributions. Finally, this Green's function is decomposed into a loss component and a diffraction component, revealing that the Caputo wave equation may be approximated by a coupled lossless wave equation and a fractional diffusion equation. PMID:27586735

  13. Asymptotic-boundary-layer method for unstable trajectories: semiclassical expansions for individual scar wave functions.

    PubMed

    Vagov, A; Schomerus, H; Zalipaev, V V

    2009-11-01

    We extend the asymptotic boundary layer (ABL) method, originally developed for stable resonator modes, to the description of individual wave functions localized around unstable periodic orbits. The formalism applies to the description of scar states in fully or partially chaotic quantum systems, and also allows for the presence of smooth and sharp potentials, as well as magnetic fields. We argue that the separatrix wave function provides the largest contribution to the scars on a single wave function. This agrees with earlier results on the wave-function asymptotics and on the quantization condition of the scar states. Predictions of the ABL formalism are compared with the exact numerical solution for a strip resonator with a parabolic confinement potential and a magnetic field. PMID:20365055

  14. Continuity Conditions on Schrodinger Wave Functions at Discontinuities of the Potential.

    ERIC Educational Resources Information Center

    Branson, David

    1979-01-01

    Several standard arguments which attempt to show that the wave function and its derivative must be continuous across jump discontinuities of the potential are reviewed and their defects discussed. (Author/HM)

  15. Wave functions of symmetry-protected topological phases from conformal field theories

    NASA Astrophysics Data System (ADS)

    Scaffidi, Thomas; Ringel, Zohar

    2016-03-01

    We propose a method for analyzing two-dimensional symmetry-protected topological (SPT) wave functions using a correspondence with conformal field theories (CFTs) and integrable lattice models. This method generalizes the CFT approach for the fractional quantum Hall effect wherein the wave-function amplitude is written as a many-operator correlator in the CFT. Adopting a bottom-up approach, we start from various known microscopic wave functions of SPTs with discrete symmetries and show how the CFT description emerges at large scale, thereby revealing a deep connection between group cocycles and critical, sometimes integrable, models. We show that the CFT describing the bulk wave function is often also the one describing the entanglement spectrum, but not always. Using a plasma analogy, we also prove the existence of hidden quasi-long-range order for a large class of SPTs. Finally, we show how response to symmetry fluxes is easily described in terms of the CFT.

  16. Second-Order Perturbation Theory for Generalized Active Space Self-Consistent-Field Wave Functions.

    PubMed

    Ma, Dongxia; Li Manni, Giovanni; Olsen, Jeppe; Gagliardi, Laura

    2016-07-12

    A multireference second-order perturbation theory approach based on the generalized active space self-consistent-field (GASSCF) wave function is presented. Compared with the complete active space (CAS) and restricted active space (RAS) wave functions, GAS wave functions are more flexible and can employ larger active spaces and/or different truncations of the configuration interaction expansion. With GASSCF, one can explore chemical systems that are not affordable with either CASSCF or RASSCF. Perturbation theory to second order on top of GAS wave functions (GASPT2) has been implemented to recover the remaining electron correlation. The method has been benchmarked by computing the chromium dimer ground-state potential energy curve. These calculations show that GASPT2 gives results similar to CASPT2 even with a configuration interaction expansion much smaller than the corresponding CAS expansion.

  17. Analysis of Real Ship Rolling Dynamics under Wave Excitement Force Composed of Sums of Cosine Functions

    SciTech Connect

    Zhang, Y. S.; Cai, F.; Xu, W. M.

    2011-09-28

    The ship motion equation with a cosine wave excitement force describes the slip moments in regular waves. A new kind of wave excitement force model, with the form as sums of cosine functions was proposed to describe ship rolling in irregular waves. Ship rolling time series were obtained by solving the ship motion equation with the fourth-order-Runger-Kutta method. These rolling time series were synthetically analyzed with methods of phase-space track, power spectrum, primary component analysis, and the largest Lyapunove exponent. Simulation results show that ship rolling presents some chaotic characteristic when the wave excitement force was applied by sums of cosine functions. The result well explains the course of ship rolling's chaotic mechanism and is useful for ship hydrodynamic study.

  18. Bragg scattering as a probe of atomic wave functions and quantum phase transitions in optical lattices.

    PubMed

    Miyake, Hirokazu; Siviloglou, Georgios A; Puentes, Graciana; Pritchard, David E; Ketterle, Wolfgang; Weld, David M

    2011-10-21

    We have observed Bragg scattering of photons from quantum degenerate ^{87}Rb atoms in a three-dimensional optical lattice. Bragg scattered light directly probes the microscopic crystal structure and atomic wave function whose position and momentum width is Heisenberg limited. The spatial coherence of the wave function leads to revivals in the Bragg scattered light due to the atomic Talbot effect. The decay of revivals across the superfluid to Mott insulator transition indicates the loss of superfluid coherence.

  19. Bragg scattering as a probe of atomic wave functions and quantum phase transitions in optical lattices.

    PubMed

    Miyake, Hirokazu; Siviloglou, Georgios A; Puentes, Graciana; Pritchard, David E; Ketterle, Wolfgang; Weld, David M

    2011-10-21

    We have observed Bragg scattering of photons from quantum degenerate ^{87}Rb atoms in a three-dimensional optical lattice. Bragg scattered light directly probes the microscopic crystal structure and atomic wave function whose position and momentum width is Heisenberg limited. The spatial coherence of the wave function leads to revivals in the Bragg scattered light due to the atomic Talbot effect. The decay of revivals across the superfluid to Mott insulator transition indicates the loss of superfluid coherence. PMID:22107532

  20. Spinless relativistic particle in energy-dependent potential and normalization of the wave function

    NASA Astrophysics Data System (ADS)

    Benchikha, Amar; Chetouani, Lyazid

    2014-06-01

    The problem of normalization related to a Klein-Gordon particle subjected to vector plus scalar energy-dependent potentials is clarified in the context of the path integral approach. In addition the correction relating to the normalizing constant of wave functions is exactly determined. As examples, the energy dependent linear and Coulomb potentials are considered. The wave functions obtained via spectral decomposition, were found exactly normalized.

  1. sup 4 He- sup 4 He elastic scattering and variational wave functions

    SciTech Connect

    Usmani, A.A.; Ahmad, I. ); Usmani, Q.N. )

    1992-01-01

    We calculate differential cross sections for {sup 4}He-{sup 4}He elastic scattering at 4.32 GeV/{ital c} in the framework of Glauber multiple scattering theory using correlated variational wave functions as given by the two-nucleon Urbana {ital v}{sub 14} potential and the spin-isospin averaged Melfleit-Tjon force {ital V}. These wave functions are found to give fairly satisfactory results.

  2. Modeling the Pulse Signal by Wave-Shape Function and Analyzing by Synchrosqueezing Transform

    PubMed Central

    Wang, Chun-Li; Yang, Yueh-Lung; Wu, Wen-Hsiang; Tsai, Tung-Hu; Chang, Hen-Hong

    2016-01-01

    We apply the recently developed adaptive non-harmonic model based on the wave-shape function, as well as the time-frequency analysis tool called synchrosqueezing transform (SST) to model and analyze oscillatory physiological signals. To demonstrate how the model and algorithm work, we apply them to study the pulse wave signal. By extracting features called the spectral pulse signature, and based on functional regression, we characterize the hemodynamics from the radial pulse wave signals recorded by the sphygmomanometer. Analysis results suggest the potential of the proposed signal processing approach to extract health-related hemodynamics features. PMID:27304979

  3. Polynomial scaling approximations and dynamic correlation corrections to doubly occupied configuration interaction wave functions.

    PubMed

    Van Raemdonck, Mario; Alcoba, Diego R; Poelmans, Ward; De Baerdemacker, Stijn; Torre, Alicia; Lain, Luis; Massaccesi, Gustavo E; Van Neck, Dimitri; Bultinck, Patrick

    2015-09-14

    A class of polynomial scaling methods that approximate Doubly Occupied Configuration Interaction (DOCI) wave functions and improve the description of dynamic correlation is introduced. The accuracy of the resulting wave functions is analysed by comparing energies and studying the overlap between the newly developed methods and full configuration interaction wave functions, showing that a low energy does not necessarily entail a good approximation of the exact wave function. Due to the dependence of DOCI wave functions on the single-particle basis chosen, several orbital optimisation algorithms are introduced. An energy-based algorithm using the simulated annealing method is used as a benchmark. As a computationally more affordable alternative, a seniority number minimising algorithm is developed and compared to the energy based one revealing that the seniority minimising orbital set performs well. Given a well-chosen orbital basis, it is shown that the newly developed DOCI based wave functions are especially suitable for the computationally efficient description of static correlation and to lesser extent dynamic correlation.

  4. A whole-space transform formula of cylindrical wave functions for scattering problems

    NASA Astrophysics Data System (ADS)

    Yuan, Xiaoming

    2014-03-01

    The theory of elastic wave scattering is a fundamental concept in the study of elastic dynamics and wave motion, and the wave function expansion technique has been widely used in many subjects. To supply the essential tools for solving wave scattering problems induced by an eccentric source or multi-sources as well as multi-scatters, a whole-space transform formula of cylindrical wave functions is presented and its applicability to some simple cases is demonstrated in this study. The transforms of wave functions in cylindrical coordinates can be classified into two basic types: interior transform and exterior transform, and the existing Graf's addition theorem is only suitable for the former. By performing a new replacement between the two coordinates, the exterior transform formula is first deduced. It is then combined with Graf's addition theorem to establish a whole-space transform formula. By using the whole-space transform formula, the scattering solutions by the sources outside and inside a cylindrical cavity are constructed as examples of its application. The effectiveness and advantages of the whole-space transform formula is illustrated by comparison with the approximate model based on a large cycle method. The whole-space transform formula presented herein can be used to perform the transform between two different cylindrical coordinates in the whole space. In addition, its concept and principle are universal and can be further extended to establish the coordinate transform formula of wave functions in other coordinate systems.

  5. The Dynamic Dielectric at a Brain Functional Site and an EM Wave Approach to Functional Brain Imaging

    PubMed Central

    Li, X. P.; Xia, Q.; Qu, D.; Wu, T. C.; Yang, D. G.; Hao, W. D.; Jiang, X.; Li, X. M.

    2014-01-01

    Functional brain imaging has tremendous applications. The existing methods for functional brain imaging include functional Magnetic Resonant Imaging (fMRI), scalp electroencephalography (EEG), implanted EEG, magnetoencephalography (MEG) and Positron Emission Tomography (PET), which have been widely and successfully applied to various brain imaging studies. To develop a new method for functional brain imaging, here we show that the dielectric at a brain functional site has a dynamic nature, varying with local neuronal activation as the permittivity of the dielectric varies with the ion concentration of the extracellular fluid surrounding neurons in activation. Therefore, the neuronal activation can be sensed by a radiofrequency (RF) electromagnetic (EM) wave propagating through the site as the phase change of the EM wave varies with the permittivity. Such a dynamic nature of the dielectric at a brain functional site provides the basis for an RF EM wave approach to detecting and imaging neuronal activation at brain functional sites, leading to an RF EM wave approach to functional brain imaging. PMID:25367217

  6. The dynamic dielectric at a brain functional site and an EM wave approach to functional brain imaging.

    PubMed

    Li, X P; Xia, Q; Qu, D; Wu, T C; Yang, D G; Hao, W D; Jiang, X; Li, X M

    2014-11-04

    Functional brain imaging has tremendous applications. The existing methods for functional brain imaging include functional Magnetic Resonant Imaging (fMRI), scalp electroencephalography (EEG), implanted EEG, magnetoencephalography (MEG) and Positron Emission Tomography (PET), which have been widely and successfully applied to various brain imaging studies. To develop a new method for functional brain imaging, here we show that the dielectric at a brain functional site has a dynamic nature, varying with local neuronal activation as the permittivity of the dielectric varies with the ion concentration of the extracellular fluid surrounding neurons in activation. Therefore, the neuronal activation can be sensed by a radiofrequency (RF) electromagnetic (EM) wave propagating through the site as the phase change of the EM wave varies with the permittivity. Such a dynamic nature of the dielectric at a brain functional site provides the basis for an RF EM wave approach to detecting and imaging neuronal activation at brain functional sites, leading to an RF EM wave approach to functional brain imaging.

  7. EDF: Computing electron number probability distribution functions in real space from molecular wave functions

    NASA Astrophysics Data System (ADS)

    Francisco, E.; Pendás, A. Martín; Blanco, M. A.

    2008-04-01

    Given an N-electron molecule and an exhaustive partition of the real space ( R) into m arbitrary regions Ω,Ω,…,Ω ( ⋃i=1mΩ=R), the edf program computes all the probabilities P(n,n,…,n) of having exactly n electrons in Ω, n electrons in Ω,…, and n electrons ( n+n+⋯+n=N) in Ω. Each Ω may correspond to a single basin (atomic domain) or several such basins (functional group). In the later case, each atomic domain must belong to a single Ω. The program can manage both single- and multi-determinant wave functions which are read in from an aimpac-like wave function description ( .wfn) file (T.A. Keith et al., The AIMPAC95 programs, http://www.chemistry.mcmaster.ca/aimpac, 1995). For multi-determinantal wave functions a generalization of the original .wfn file has been introduced. The new format is completely backwards compatible, adding to the previous structure a description of the configuration interaction (CI) coefficients and the determinants of correlated wave functions. Besides the .wfn file, edf only needs the overlap integrals over all the atomic domains between the molecular orbitals (MO). After the P(n,n,…,n) probabilities are computed, edf obtains from them several magnitudes relevant to chemical bonding theory, such as average electronic populations and localization/delocalization indices. Regarding spin, edf may be used in two ways: with or without a splitting of the P(n,n,…,n) probabilities into α and β spin components. Program summaryProgram title: edf Catalogue identifier: AEAJ_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEAJ_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.: 5387 No. of bytes in distributed program, including test data, etc.: 52 381 Distribution format: tar.gz Programming language: Fortran 77 Computer

  8. Mayer waves reduce the accuracy of estimated hemodynamic response functions in functional near-infrared spectroscopy

    PubMed Central

    Yücel, Meryem A.; Selb, Juliette; Aasted, Christopher M.; Lin, Pei-Yi; Borsook, David; Becerra, Lino; Boas, David A.

    2016-01-01

    Analysis of cerebral hemodynamics reveals a wide spectrum of oscillations ranging from 0.0095 to 2 Hz. While most of these oscillations can be filtered out during analysis of functional near-infrared spectroscopy (fNIRS) signals when estimating stimulus evoked hemodynamic responses, oscillations around 0.1 Hz are an exception. This is due to the fact that they share a common spectral range with typical stimulus evoked hemodynamic responses from the brain. Here we investigate the effect of hemodynamic oscillations around 0.1 Hz on the estimation of hemodynamic response functions from fNIRS data. Our results show that for an expected response of ~1 µM in oxygenated hemoglobin concentration (HbO), Mayer wave oscillations with an amplitude > ~1 µM at 0.1 Hz reduce the accuracy of the estimated response as quantified by a 3 fold increase in the mean squared error and decrease in correlation (R2 below 0.78) when compared to the true HRF. These results indicate that the amplitude of oscillations at 0.1 Hz can serve as an objective metric of the expected HRF estimation accuracy. In addition, we investigated the effect of short separation regression on the recovered HRF, and found that this improves the recovered HRF when large amplitude 0.1 Hz oscillations are present in fNIRS data. We suspect that the development of other filtering strategies may provide even further improvement. PMID:27570699

  9. Mayer waves reduce the accuracy of estimated hemodynamic response functions in functional near-infrared spectroscopy.

    PubMed

    Yücel, Meryem A; Selb, Juliette; Aasted, Christopher M; Lin, Pei-Yi; Borsook, David; Becerra, Lino; Boas, David A

    2016-08-01

    Analysis of cerebral hemodynamics reveals a wide spectrum of oscillations ranging from 0.0095 to 2 Hz. While most of these oscillations can be filtered out during analysis of functional near-infrared spectroscopy (fNIRS) signals when estimating stimulus evoked hemodynamic responses, oscillations around 0.1 Hz are an exception. This is due to the fact that they share a common spectral range with typical stimulus evoked hemodynamic responses from the brain. Here we investigate the effect of hemodynamic oscillations around 0.1 Hz on the estimation of hemodynamic response functions from fNIRS data. Our results show that for an expected response of ~1 µM in oxygenated hemoglobin concentration (HbO), Mayer wave oscillations with an amplitude > ~1 µM at 0.1 Hz reduce the accuracy of the estimated response as quantified by a 3 fold increase in the mean squared error and decrease in correlation (R(2) below 0.78) when compared to the true HRF. These results indicate that the amplitude of oscillations at 0.1 Hz can serve as an objective metric of the expected HRF estimation accuracy. In addition, we investigated the effect of short separation regression on the recovered HRF, and found that this improves the recovered HRF when large amplitude 0.1 Hz oscillations are present in fNIRS data. We suspect that the development of other filtering strategies may provide even further improvement. PMID:27570699

  10. Parasitic analysis and π-type Butterworth-Van Dyke model for complementary-metal-oxide-semiconductor Lamb wave resonator with accurate two-port Y-parameter characterizations

    NASA Astrophysics Data System (ADS)

    Wang, Yong; Goh, Wang Ling; Chai, Kevin T.-C.; Mu, Xiaojing; Hong, Yan; Kropelnicki, Piotr; Je, Minkyu

    2016-04-01

    The parasitic effects from electromechanical resonance, coupling, and substrate losses were collected to derive a new two-port equivalent-circuit model for Lamb wave resonators, especially for those fabricated on silicon technology. The proposed model is a hybrid π-type Butterworth-Van Dyke (PiBVD) model that accounts for the above mentioned parasitic effects which are commonly observed in Lamb-wave resonators. It is a combination of interdigital capacitor of both plate capacitance and fringe capacitance, interdigital resistance, Ohmic losses in substrate, and the acoustic motional behavior of typical Modified Butterworth-Van Dyke (MBVD) model. In the case studies presented in this paper using two-port Y-parameters, the PiBVD model fitted significantly better than the typical MBVD model, strengthening the capability on characterizing both magnitude and phase of either Y11 or Y21. The accurate modelling on two-port Y-parameters makes the PiBVD model beneficial in the characterization of Lamb-wave resonators, providing accurate simulation to Lamb-wave resonators and oscillators.

  11. Parasitic analysis and π-type Butterworth-Van Dyke model for complementary-metal-oxide-semiconductor Lamb wave resonator with accurate two-port Y-parameter characterizations.

    PubMed

    Wang, Yong; Goh, Wang Ling; Chai, Kevin T-C; Mu, Xiaojing; Hong, Yan; Kropelnicki, Piotr; Je, Minkyu

    2016-04-01

    The parasitic effects from electromechanical resonance, coupling, and substrate losses were collected to derive a new two-port equivalent-circuit model for Lamb wave resonators, especially for those fabricated on silicon technology. The proposed model is a hybrid π-type Butterworth-Van Dyke (PiBVD) model that accounts for the above mentioned parasitic effects which are commonly observed in Lamb-wave resonators. It is a combination of interdigital capacitor of both plate capacitance and fringe capacitance, interdigital resistance, Ohmic losses in substrate, and the acoustic motional behavior of typical Modified Butterworth-Van Dyke (MBVD) model. In the case studies presented in this paper using two-port Y-parameters, the PiBVD model fitted significantly better than the typical MBVD model, strengthening the capability on characterizing both magnitude and phase of either Y11 or Y21. The accurate modelling on two-port Y-parameters makes the PiBVD model beneficial in the characterization of Lamb-wave resonators, providing accurate simulation to Lamb-wave resonators and oscillators. PMID:27131699

  12. The effects of extracorporeal shock wave therapy on frozen shoulder patients’ pain and functions

    PubMed Central

    Park, Chan; Lee, Sangyong; Yi, Chae-Woo; Lee, Kwansub

    2015-01-01

    [Purpose] The present study was conducted to examine the effects of extracorporeal shock wave therapy on frozen shoulder patients’ pain and functions. [Subjects] In the present study, 30 frozen shoulder patients were divided into two groups: an extracorporeal shock wave therapy group of 15 patients and a conservative physical therapy group of 15 patients. [Methods] Two times per week for six weeks, the extracorporeal shock wave therapy group underwent extracorporeal shock wave therapy, and the conservative physical therapy group underwent general physical therapy. Visual analog scales were used to measure frozen shoulder patients’ pain, and patient-specific functional scales were used to evaluate the degree of functional disorders. [Results] In intra-group comparisons, the two groups showed significant decreases in terms of visual analog scales and patient-specific functional scales, although the extracorporeal shock wave therapy group showed significantly lower scores than the conservative physical therapy group. [Conclusion] Extracorporeal shock wave therapy is considered an effective intervention for improving frozen shoulder patients’ pain and functions. PMID:26834326

  13. The effects of extracorporeal shock wave therapy on frozen shoulder patients' pain and functions.

    PubMed

    Park, Chan; Lee, Sangyong; Yi, Chae-Woo; Lee, Kwansub

    2015-12-01

    [Purpose] The present study was conducted to examine the effects of extracorporeal shock wave therapy on frozen shoulder patients' pain and functions. [Subjects] In the present study, 30 frozen shoulder patients were divided into two groups: an extracorporeal shock wave therapy group of 15 patients and a conservative physical therapy group of 15 patients. [Methods] Two times per week for six weeks, the extracorporeal shock wave therapy group underwent extracorporeal shock wave therapy, and the conservative physical therapy group underwent general physical therapy. Visual analog scales were used to measure frozen shoulder patients' pain, and patient-specific functional scales were used to evaluate the degree of functional disorders. [Results] In intra-group comparisons, the two groups showed significant decreases in terms of visual analog scales and patient-specific functional scales, although the extracorporeal shock wave therapy group showed significantly lower scores than the conservative physical therapy group. [Conclusion] Extracorporeal shock wave therapy is considered an effective intervention for improving frozen shoulder patients' pain and functions.

  14. Strong correlation effects on the d-wave superconductor- spectral weight analysis by variational wave functions

    NASA Astrophysics Data System (ADS)

    Chou, Chung-Pin; Lee, T. K.; Ho, Chang-Ming

    2009-03-01

    We examine the strong correlation effects of the d-wave superconducting state by including the Gutzwiller projection for no electron double occupancy at each lattice site. The spectral weights (SW's) for adding and removing an electon on the projected superconducting state, the ground state of the 2-dimensional t-t'-t"-J model with moderate doped holes describing the high Tc cuprates, are studied numerically on finite lattices and compared with the observation made by low-temperature tunneling (particle asymmetry of tunneling conductance) and angle-resolved photoemission (SW transfer from the projected Fermi liquid tate) spectoscopies. The contast with the dwave case without projection is alo presented.

  15. Correlated Monte Carlo wave functions for the atoms He through Ne

    SciTech Connect

    Schmidt, K.E. ); Moskowitz, J.W. )

    1990-09-15

    We apply the variational Monte Carlo method to the atoms He through Ne. Our trial wave function is of the form introduced by Boys and Handy. We use the Monte Carlo method to calculate the first and second derivatives of an unreweighted variance and apply Newton's method to minimize this variance. We motivate the form of the correlation function using the local current conservation arguments of Feynman and Cohen. Using a self-consistent field wave function multiplied by a Boys and Handy correlation function, we recover a large fraction of the correlation energy of these atoms. We give the value of all variational parameters necessary to reproduce our wave functions. The method can be extended easily to other atoms and to molecules.

  16. Olfactory Function in Wave 2 of the National Social Life, Health, and Aging Project

    PubMed Central

    Wroblewski, Kristen E.; Schumm, L. Philip; Pinto, Jayant M.; Chen, Rachel C.; McClintock, Martha K.

    2014-01-01

    Objective. To investigate the sense of smell, including sensitivity and odor identification, and characterize the U.S. national prevalence of olfactory dysfunction in older adults, thereby facilitating further investigation of the substantial risks for older adults associated with this basic sensory ability. Method. The sense of smell was evaluated using the Olfactory Function Field Exam (OFFE), a measure designed specifically for field research, which assesses 3 components of olfaction: sensitivity to n-butanol (a standard testing odorant) and androstadienone (AND, a key social odor produced by humans), as well as the ability to identify odors. Respondents were randomly selected from the National Social Life, Health, and Aging Project Wave 2 sample to receive the OFFE (n = 2,304), and 2,212 consented to participate. Results. In the U.S. population aged 62–90, n-butanol detection ability was significantly worse at older ages (ordinal logistic regression, p < .001); however, there was no difference in detection ability between genders (p = .60). AND detection ability was also significantly worse at older ages (p = .003), but in contrast to n-butanol, women outperformed men (p = .001). As expected, odor identification ability was worse in older people than in younger (p < .001), and women were more accurate than men (p = .001). Discussion. We report for the first time 3 facets of olfactory function and its association with age and gender in a representative sample of U.S. older adults. Future analyses of these data are needed to elucidate the sense of smell’s role in physical, social, and mental health with aging. PMID:25360014

  17. LETTER TO THE EDITOR: Accurate Hylleraas-like functions for the He atom with correct cusp conditions

    NASA Astrophysics Data System (ADS)

    Rodriguez, K. V.; Gasaneo, G.

    2005-08-01

    In this letter, a set of ground state wavefunctions for the He atom is given. The functions are constructed in terms of exponential and power series as similar as possible to the Hylleraas functions of Chandrasekhar and Herzberg (1955 Phys. Rev. 98 1050). The accuracy of the calculated energies is found to be about 10-4 au and all the cusp conditions at the Coulomb singularities are satisfied. The nine-parameter functions proposed here are found to have better local energy than those given by the 6 and 14 terms Hylleraas functions of Chandrasekhar. The mean value of various functions evaluated with the different proposals shows their good quality. These properties highly qualify the function to be used as an alternative to the Chandrasekhar functions in collisional problems. The whole set of functions given here can be considered as an alternative to the proposals of Chandrasekhar (1955 Phys. Rev. 98 1050), Bonham and Kohl (1966 J. Chem. Phys. 45 2471) and Le Sech (1997 J. Phys. B: At. Mol. Opt. Phys. 30 L47).

  18. Completeness of the Coulomb Wave Functions in Quantum Mechanics

    ERIC Educational Resources Information Center

    Mukunda, N.

    1978-01-01

    Gives an explicit and elementary proof that the radial energy eigenfunctions for the hydrogen atom in quantum mechanics, bound and scattering states included, form a complete set. The proof uses some properties of the confluent hypergeometric functions and the Cauchy residue theorem from analytic function theory. (Author/GA)

  19. Mathieu function solutions for photoacoustic waves in sinusoidal one-dimensional structures.

    PubMed

    Wu, Binbin; Diebold, Gerald J

    2012-07-01

    The photoacoustic effect for a one-dimensional structure, the sound speed of which varies sinusoidally in space, is shown to be governed by an inhomogeneous Mathieu equation with the forcing term dependent on the spatial and temporal properties of the exciting optical radiation. New orthogonality relations, traveling wave Mathieu functions, and solutions to the inhomogeneous Mathieu equation are found, which are used to determine the character of photoacoustic waves in infinite and finite length phononic structures. Floquet solutions to the Mathieu equation give the positions of the band gaps, the damping of the acoustic waves within the band gaps, and the dispersion relation for photoacoustic waves. The solutions to the Mathieu equation give the photoacoustic response of the structure, show the space equivalent of subharmonic generation and acoustic confinement when waves are excited within band gaps.

  20. Implementation of density functional embedding theory within the projector-augmented-wave method and applications to semiconductor defect states

    SciTech Connect

    Yu, Kuang; Libisch, Florian

    2015-09-14

    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 our 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.

  1. Accurate protein structure annotation through competitive diffusion of enzymatic functions over a network of local evolutionary similarities.

    PubMed

    Venner, Eric; Lisewski, Andreas Martin; Erdin, Serkan; Ward, R Matthew; Amin, Shivas R; Lichtarge, Olivier

    2010-01-01

    High-throughput Structural Genomics yields many new protein structures without known molecular function. This study aims to uncover these missing annotations by globally comparing select functional residues across the structural proteome. First, Evolutionary Trace Annotation, or ETA, identifies which proteins have local evolutionary and structural features in common; next, these proteins are linked together into a proteomic network of ETA similarities; then, starting from proteins with known functions, competing functional labels diffuse link-by-link over the entire network. Every node is thus assigned a likelihood z-score for every function, and the most significant one at each node wins and defines its annotation. In high-throughput controls, this competitive diffusion process recovered enzyme activity annotations with 99% and 97% accuracy at half-coverage for the third and fourth Enzyme Commission (EC) levels, respectively. This corresponds to false positive rates 4-fold lower than nearest-neighbor and 5-fold lower than sequence-based annotations. In practice, experimental validation of the predicted carboxylesterase activity in a protein from Staphylococcus aureus illustrated the effectiveness of this approach in the context of an increasingly drug-resistant microbe. This study further links molecular function to a small number of evolutionarily important residues recognizable by Evolutionary Tracing and it points to the specificity and sensitivity of functional annotation by competitive global network diffusion. A web server is at http://mammoth.bcm.tmc.edu/networks.

  2. Contracted Schrödinger equation: Determining quantum energies and two-particle density matrices without wave functions

    NASA Astrophysics Data System (ADS)

    Mazziotti, David A.

    1998-06-01

    The contracted Schrödinger equation (CSE) technique through its direct determination of the two-particle reduced density matrix (2RDM) without the wave function may offer a fresh alternative to traditional many-body quantum calculations. Without additional information the CSE, also known as the density equation, cannot be solved for the 2RDM because it also requires a knowledge of the 4RDM. We provide theoretical foundations through a reconstruction theorem for recent attempts at generating higher RDMs from the 2RDM to remove the indeterminacy of the CSE. With Grassmann algebra a more concise representation for Valdemoro's reconstruction functionals [F. Colmenero, C. Perez del Valle, and C. Valdemoro, Phys. Rev. A 47, 971 (1993)] is presented. From the perspective of the particle-hole equivalence we obtain Nakatsuji and Yasuda's correction for the 4RDM formula [H. Nakatsuji and K. Yasuda, Phys. Rev. Lett. 76, 1039 (1996)] as well as a corrective approach for the 3RDM functional. A different reconstruction strategy, the ensemble representability method (ERM), is introduced to build the 3- and 4-RDMs by enforcing four-ensemble representability and contraction conditions. We derive the CSE in second quantization without Valdemoro's matrix contraction mapping and offer the first proof of Nakatsuji's theorem for the second-quantized CSE. Both the functional and ERM reconstruction strategies are employed with the CSE to solve for the energies and the 2RDMs of a quasispin model without wave functions. We elucidate the iterative solution of the CSE through an analogy with the power method for eigenvalue equations. Resulting energies of the CSE methods are comparable to single-double configuration-interaction (SDCI) energies, and the 2RDMs are more accurate by an order of magnitude than those from SDCI. While the CSE has been applied to systems with 14 electrons, we present results for as many as 40 particles. Results indicate that the 2RDM remains accurate as the number

  3. Effect of single-particle splitting in the exact wave function of the isovectorial pairing Hamiltonian

    SciTech Connect

    Lerma H, S.

    2010-07-15

    The structure of the exact wave function of the isovectorial pairing Hamiltonian with nondegenerate single-particle levels is discussed. The way that the single-particle splittings break the quartet condensate solution found for N=Z nuclei in a single degenerate level is established. After a brief review of the exact solution, the structure of the wave function is analyzed and some particular cases are considered where a clear interpretation of the wave function emerges. An expression for the exact wave function in terms of the isospin triplet of pair creators is given. The ground-state wave function is analyzed as a function of pairing strength, for a system of four protons and four neutrons. For small and large values of the pairing strength a dominance of two-pair (quartets) scalar couplings is found, whereas for intermediate values enhancements of the nonscalar couplings are obtained. A correlation of these enhancements with the creation of Cooper-like pairs is observed.

  4. A spectral Phase-Amplitude method for propagating a wave function to large distances

    NASA Astrophysics Data System (ADS)

    Rawitscher, George

    2015-06-01

    The phase and amplitude (Ph-A) of a wave function vary slowly with distance, in contrast to the wave function that can be highly oscillatory. Hence the Ph-A representation of a wave function requires far fewer computational mesh points than the wave function itself. In 1930 Milne presented an equation for the phase and the amplitude functions (which is different from the one developed by Calogero), and in 1962 Seaton and Peach solved these equations iteratively. The objective of the present study is to implement Seaton and Peach's iteration procedure with a spectral Chebyshev expansion method, and at the same time present a non-iterative analytic solution to an approximate version of the iterative equations. The iterations converge rapidly for the case of attractive potentials. Two numerical examples are given: (1) for a potential that decreases with distance as 1 /r3, and (2) a Coulomb potential ∝ 1 / r. In both cases the whole radial range of [0-2000] requires only between 25 and 100 mesh points and the corresponding accuracy is between 10-3 and 10-6. The 0th iteration (which is the WKB approximation) gives an accuracy of 10-2. This spectral method permits one to calculate a wave function out to large distances reliably and economically.

  5. Extracting a shape function for a signal with intra-wave frequency modulation.

    PubMed

    Hou, Thomas Y; Shi, Zuoqiang

    2016-04-13

    In this paper, we develop an effective and robust adaptive time-frequency analysis method for signals with intra-wave frequency modulation. To handle this kind of signals effectively, we generalize our data-driven time-frequency analysis by using a shape function to describe the intra-wave frequency modulation. The idea of using a shape function in time-frequency analysis was first proposed by Wu (Wu 2013 Appl. Comput. Harmon. Anal. 35, 181-199. (doi:10.1016/j.acha.2012.08.008)). A shape function could be any smooth 2π-periodic function. Based on this model, we propose to solve an optimization problem to extract the shape function. By exploring the fact that the shape function is a periodic function with respect to its phase function, we can identify certain low-rank structure of the signal. This low-rank structure enables us to extract the shape function from the signal. Once the shape function is obtained, the instantaneous frequency with intra-wave modulation can be recovered from the shape function. We demonstrate the robustness and efficiency of our method by applying it to several synthetic and real signals. One important observation is that this approach is very stable to noise perturbation. By using the shape function approach, we can capture the intra-wave frequency modulation very well even for noise-polluted signals. In comparison, existing methods such as empirical mode decomposition/ensemble empirical mode decomposition seem to have difficulty in capturing the intra-wave modulation when the signal is polluted by noise.

  6. Basis of symmetric polynomials for many-boson light-front wave functions.

    PubMed

    Chabysheva, Sophia S; Hiller, John R

    2014-12-01

    We provide an algorithm for the construction of orthonormal multivariate polynomials that are symmetric with respect to the interchange of any two coordinates on the unit hypercube and are constrained to the hyperplane where the sum of the coordinates is one. These polynomials form a basis for the expansion of bosonic light-front momentum-space wave functions, as functions of longitudinal momentum, where momentum conservation guarantees that the fractions are on the interval [0,1] and sum to one. This generalizes earlier work on three-boson wave functions to wave functions for arbitrarily many identical bosons. A simple application in two-dimensional ϕ(4) theory illustrates the use of these polynomials.

  7. Manipulation of terahertz waves by work function engineering in metal-graphite structures

    NASA Astrophysics Data System (ADS)

    Irfan, Muhammad; Lee, Soo Kyung; Yim, Jong-Hyuk; Lee, Yong Tak; Jho, Young-Dahl

    2016-04-01

    We manipulate the transient terahertz (THz) waves emitted from metal-graphite interfaces, where potential barriers were formed because of work function differences. To flip the phase of the THz waves, two distinct groups of metals were evaporated on n-type doped highly oriented pyrolytic graphite (HOPG): group A, which consisted of Pt, Au, and Ag with work functions larger than that of HOPG and group B, which consisted of Al and Ti with work functions smaller than that of HOPG. The phase of the transient THz lineshapes from group A was opposite to that of group B under infrared laser excitation, which is indicative of opposite band bending and concomitant interfacial doping for ambipolar transport at the metal-graphite junctions. The amplitude of the THz waves could also be manipulated by the work function differences and further quantified based on modified minority carrier mobilities at the depletion regions.

  8. Wave functions for quantum black hole formation in scalar field collapse

    NASA Astrophysics Data System (ADS)

    Bak, Dongsu; Kim, Sang Pyo; Kim, Sung Ku; Soh, Kwang-Sup; Yee, Jae Hyung

    2000-02-01

    We study quantum mechanically self-similar black hole formation by a collapsing scalar field and find the wave functions that give the correct semiclassical limit. In contrast with classical theory, the wave functions for black hole formation even in the supercritical case have not only incoming flux but also outgoing flux. From this result we compute the rate for black hole formation. In the subcritical case our result agrees with the semiclassical tunneling rate. Furthermore, we show how to recover the classical evolution of black hole formation from the wave function by defining the Hamilton-Jacobi characteristic function as W=ħ Im ln ψ. We find that the quantum-corrected apparent horizon deviates from the classical value only slightly without any qualitative change even in the critical case.

  9. Covariant spectator theory of np scattering: Effective range expansions and relativistic deuteron wave functions

    SciTech Connect

    Gross, Franz; Stadler, Alfred

    2010-09-15

    We present the effective range expansions for the {sup 1}S{sub 0} and {sup 3}S{sub 1} scattering phase shifts, and the relativistic deuteron wave functions that accompany our recent high precision fits (with {chi}{sup 2}/N{sub data{approx_equal}}1) to the 2007 world np data below 350 MeV. The wave functions are expanded in a series of analytical functions (with the correct asymptotic behavior at both large and small arguments) that can be Fourier-transformed from momentum to coordinate space and are convenient to use in any application. A fortran subroutine to compute these wave functions can be obtained from the authors.

  10. Power and frequency measurements from a uniform backward wave oscillator as a function of length

    SciTech Connect

    Moreland, L.D.; Roitman, A.M.; Schamiloglu, E.; Pegel, I.V.; Lemke, R.W.

    1994-12-31

    The authors describe results from an experiment where the number of ripple periods in the slow wave structure of a backward wave oscillator (BWO) is increased. Both microwave power and frequency measurements are made for each shot. For a given cathode voltage and beam current, the microwave peak power and frequency are plotted as a function of BWO length. In previous investigations, the observation of two power maxima as a function of length was explained by the interaction of the electron beam with the forward traveling wave and reflections at the transition from the slow wave structure into the output waveguide. However, recent numerical calculations using the phase dynamics of electron beam and electromagnetic modes suggest that the power maxima are due to the phase relationship between the electron beam density wave and the backward wave. Experiments were performed on the Sinus-6, a relativistic electron beam accelerator. By adjusting the pressure in the Sinus-6 spark gap switch, cathode voltages between 400 kV to 650 kV can be obtained. The experiment was repeated for different sets of beam parameters. In all cases, the magnetic field used for beam transport was longer than the length of the slow wave structure. The experimental results are compared with phase model calculations and PIC code simulations using KARAT and TWOQUICK.

  11. Initial survey of the wave distribution functions for plasmaspheric hiss observed by ISEE 1

    SciTech Connect

    Storey, L.R.O. ); Lefeuvre, F.; Parrot, M.; Cairo, L. ); Anderson, R.R. )

    1991-11-01

    Multicomponent ELF/VLF wave data from the ISEE 1 satellite have been analyzed with the aim of identifying the generation mechanism of plasmaspheric hiss, and especially of determining whether it involves wave propagation of cyclic trajectories. The data were taken from four passes of the satellite, of which two were close to the geomagnetic equatorial plane and two were farther from it; all four occurred during magnetically quiet periods. The principal method of analysis was calculation of the wave distribution functions. The waves appear to have been generated over a wide range of altitudes within the plasmasphere, and most, though not all, of them were propagating obliquely with respect to the Earth's magnetic field. On one of the passes near the equator, some wave energy was observed at small wave normal angles, and these waves may have been propagating on cyclic trajectories. Even here, however, obliquely propagating waves were predominant, a finding that is difficult to reconcile with the classical quasi-linear generation mechanism or its variants. The conclusion is that another mechanism, probably nonlinear, must have been generating most of the hiss observed on these four passes.

  12. Breather turbulence versus soliton turbulence: Rogue waves, probability density functions, and spectral features.

    PubMed

    Akhmediev, N; Soto-Crespo, J M; Devine, N

    2016-08-01

    Turbulence in integrable systems exhibits a noticeable scientific advantage: it can be expressed in terms of the nonlinear modes of these systems. Whether the majority of the excitations in the system are breathers or solitons defines the properties of the turbulent state. In the two extreme cases we can call such states "breather turbulence" or "soliton turbulence." The number of rogue waves, the probability density functions of the chaotic wave fields, and their physical spectra are all specific for each of these two situations. Understanding these extreme cases also helps in studies of mixed turbulent states when the wave field contains both solitons and breathers, thus revealing intermediate characteristics. PMID:27627303

  13. Breather turbulence versus soliton turbulence: Rogue waves, probability density functions, and spectral features

    NASA Astrophysics Data System (ADS)

    Akhmediev, N.; Soto-Crespo, J. M.; Devine, N.

    2016-08-01

    Turbulence in integrable systems exhibits a noticeable scientific advantage: it can be expressed in terms of the nonlinear modes of these systems. Whether the majority of the excitations in the system are breathers or solitons defines the properties of the turbulent state. In the two extreme cases we can call such states "breather turbulence" or "soliton turbulence." The number of rogue waves, the probability density functions of the chaotic wave fields, and their physical spectra are all specific for each of these two situations. Understanding these extreme cases also helps in studies of mixed turbulent states when the wave field contains both solitons and breathers, thus revealing intermediate characteristics.

  14. Toward Accurate Reaction Energetics for Molecular Line Growth at Surface: Quantum Monte Carlo and Density Functional Theory Calculations

    SciTech Connect

    Kanai, Y; Takeuchi, N

    2009-10-14

    We revisit the molecular line growth mechanism of styrene on the hydrogenated Si(001) 2x1 surface. In particular, we investigate the energetics of the radical chain reaction mechanism by means of diffusion quantum Monte Carlo (QMC) and density functional theory (DFT) calculations. For the exchange correlation (XC) functional we use the non-empirical generalized-gradient approximation (GGA) and meta-GGA. We find that the QMC result also predicts the intra dimer-row growth of the molecular line over the inter dimer-row growth, supporting the conclusion based on DFT results. However, the absolute magnitudes of the adsorption and reaction energies, and the heights of the energy barriers differ considerably between the QMC and DFT with the GGA/meta-GGA XC functionals.

  15. On the use of spring baseflow recession for a more accurate parameterization of aquifer transit time distribution functions

    NASA Astrophysics Data System (ADS)

    Farlin, J.; Maloszewski, P.

    2013-05-01

    Baseflow recession analysis and groundwater dating have up to now developed as two distinct branches of hydrogeology and have been used to solve entirely different problems. We show that by combining two classical models, namely the Boussinesq equation describing spring baseflow recession, and the exponential piston-flow model used in groundwater dating studies, the parameters describing the transit time distribution of an aquifer can be in some cases estimated to a far more accurate degree than with the latter alone. Under the assumption that the aquifer basis is sub-horizontal, the mean transit time of water in the saturated zone can be estimated from spring baseflow recession. This provides an independent estimate of groundwater transit time that can refine those obtained from tritium measurements. The approach is illustrated in a case study predicting atrazine concentration trend in a series of springs draining the fractured-rock aquifer known as the Luxembourg Sandstone. A transport model calibrated on tritium measurements alone predicted different times to trend reversal following the nationwide ban on atrazine in 2005 with different rates of decrease. For some of the springs, the actual time of trend reversal and the rate of change agreed extremely well with the model calibrated using both tritium measurements and the recession of spring discharge during the dry season. The agreement between predicted and observed values was however poorer for the springs displaying the most gentle recessions, possibly indicating a stronger influence of continuous groundwater recharge during the summer months.

  16. On the use of spring baseflow recession for a more accurate parameterization of aquifer transit time distribution functions

    NASA Astrophysics Data System (ADS)

    Farlin, J.; Maloszewski, P.

    2012-12-01

    Baseflow recession analysis and groundwater dating have up to now developed as two distinct branches of hydrogeology and were used to solve entirely different problems. We show that by combining two classical models, namely Boussinesq's Equation describing spring baseflow recession and the exponential piston-flow model used in groundwater dating studies, the parameters describing the transit time distribution of an aquifer can be in some cases estimated to a far more accurate degree than with the latter alone. Under the assumption that the aquifer basis is sub-horizontal, the mean residence time of water in the saturated zone can be estimated from spring baseflow recession. This provides an independent estimate of groundwater residence time that can refine those obtained from tritium measurements. This approach is demonstrated in a case study predicting atrazine concentration trend in a series of springs draining the fractured-rock aquifer known as the Luxembourg Sandstone. A transport model calibrated on tritium measurements alone predicted different times to trend reversal following the nationwide ban on atrazine in 2005 with different rates of decrease. For some of the springs, the best agreement between observed and predicted time of trend reversal was reached for the model calibrated using both tritium measurements and the recession of spring discharge during the dry season. The agreement between predicted and observed values was however poorer for the springs displaying the most gentle recessions, possibly indicating the stronger influence of continuous groundwater recharge during the dry period.

  17. Functional connectivity and structural covariance between regions of interest can be measured more accurately using multivariate distance correlation.

    PubMed

    Geerligs, Linda; Cam-Can; Henson, Richard N

    2016-07-15

    Studies of brain-wide functional connectivity or structural covariance typically use measures like the Pearson correlation coefficient, applied to data that have been averaged across voxels within regions of interest (ROIs). However, averaging across voxels may result in biased connectivity estimates when there is inhomogeneity within those ROIs, e.g., sub-regions that exhibit different patterns of functional connectivity or structural covariance. Here, we propose a new measure based on "distance correlation"; a test of multivariate dependence of high dimensional vectors, which allows for both linear and non-linear dependencies. We used simulations to show how distance correlation out-performs Pearson correlation in the face of inhomogeneous ROIs. To evaluate this new measure on real data, we use resting-state fMRI scans and T1 structural scans from 2 sessions on each of 214 participants from the Cambridge Centre for Ageing & Neuroscience (Cam-CAN) project. Pearson correlation and distance correlation showed similar average connectivity patterns, for both functional connectivity and structural covariance. Nevertheless, distance correlation was shown to be 1) more reliable across sessions, 2) more similar across participants, and 3) more robust to different sets of ROIs. Moreover, we found that the similarity between functional connectivity and structural covariance estimates was higher for distance correlation compared to Pearson correlation. We also explored the relative effects of different preprocessing options and motion artefacts on functional connectivity. Because distance correlation is easy to implement and fast to compute, it is a promising alternative to Pearson correlations for investigating ROI-based brain-wide connectivity patterns, for functional as well as structural data.

  18. Large multiconfiguration self-consistent-field wave functions for the ozone molecule

    SciTech Connect

    Laidig, William D.; Schaefer, III, Henry F.

    1981-03-15

    The electronic structure of the ozone molecule is of particular interest in light of Goddard’s characterization of the ground state as a biradical. We determine rigorously optimized multiconfiguration self-consistent-field (MCSCF) wave functions of varying size for ozone via newly developed techniques utilizing the unitary group approach. The largest of these a b i n i t i o MCSCF wave functions includes 13413 configurations, i.e., all singly- and doubly excited configurations relative to the two reference configurations required for the biradical description of ozone. The convergence of the MCSCF procedures is discussed, as well as the structure of the MCSCF wave functions, and the effectiveness of different orbital transformations. There is a significant energy difference (0.034 hartrees) between the MCSCF wave functions involving one and two reference configurations. This gives emphasis to the fact that orbital optimization alone cannot compensate for the exclusion from the wave function of important classes of configurations. Lastly, a simple test for the determination of the fraction biradical character of systems such as ozone suggests 23% biradical character for 03 at its equilibrium geometry.

  19. The interaction of oblique flexural gravity waves with a small bottom deformation on a porous ocean-bed: Green's function approach

    NASA Astrophysics Data System (ADS)

    Mohapatra, Smrutiranjan

    2016-06-01

    The interaction of oblique incident water waves with a small bottom deformation on a porous ocean-bed is examined analytically here within the framework of linear water wave theory. The upper surface of the ocean is assumed to be covered by an infinitely extended thin uniform elastic plate, while the lower surface is bounded by a porous bottom surface having a small deformation. By employing a simplified perturbation analysis, involving a small parameter δ(=1), which measures the smallness of the deformation, the governing Boundary Value Problem (BVP) is reduced to a simpler BVP for the first-order correction of the potential function. This BVP is solved using a method based on Green's integral theorem with the introduction of suitable Green's function to obtain the first-order potential, and this potential function is then utilized to calculate the first-order reflection and transmission coefficients in terms of integrals involving the shape function c( x) representing the bottom deformation. Consideration of a patch of sinusoidal ripples shows that when the quotient of twice the component of the incident field wave number propagating just below the elastic plate and the ripple wave number approaches one, the theory predicts a resonant interaction between the bed and the surface below the elastic plate. Again, for small angles of incidence, the reflected wave energy is more as compared to the other angles of incidence. It is also observed that the reflected wave energy is somewhat sensitive to the changes in the flexural rigidity of the elastic plate, the porosity of the bed and the ripple wave numbers. The main advantage of the present study is that the results for the values of reflection and transmission coefficients obtained are found to satisfy the energy-balance relation almost accurately.

  20. Three dimensional neuronal cell cultures more accurately model voltage gated calcium channel functionality in freshly dissected nerve tissue.

    PubMed

    Lai, Yinzhi; Cheng, Ke; Kisaalita, William

    2012-01-01

    It has been demonstrated that neuronal cells cultured on traditional flat surfaces may exhibit exaggerated voltage gated calcium channel (VGCC) functionality. To gain a better understanding of this phenomenon, primary neuronal cells harvested from mice superior cervical ganglion (SCG) were cultured on two dimensional (2D) flat surfaces and in three dimensional (3D) synthetic poly-L-lactic acid (PLLA) and polystyrene (PS) polymer scaffolds. These 2D- and 3D-cultured cells were compared to cells in freshly dissected SCG tissues, with respect to intracellular calcium increase in response to high K(+) depolarization. The calcium increases were identical for 3D-cultured and freshly dissected, but significantly higher for 2D-cultured cells. This finding established the physiological relevance of 3D-cultured cells. To shed light on the mechanism behind the exaggerated 2D-cultured cells' functionality, transcriptase expression and related membrane protein distributions (caveolin-1) were obtained. Our results support the view that exaggerated VGCC functionality from 2D cultured SCG cells is possibly due to differences in membrane architecture, characterized by uniquely organized caveolar lipid rafts. The practical implication of use of 3D-cultured cells in preclinical drug discovery studies is that such platforms would be more effective in eliminating false positive hits and as such improve the overall yield from screening campaigns.

  1. Quantifying local exciton, charge resonance, and multiexciton character in correlated wave functions of multichromophoric systems

    NASA Astrophysics Data System (ADS)

    Casanova, David; Krylov, Anna I.

    2016-01-01

    A new method for quantifying the contributions of local excitation, charge resonance, and multiexciton configurations in correlated wave functions of multichromophoric systems is presented. The approach relies on fragment-localized orbitals and employs spin correlators. Its utility is illustrated by calculations on model clusters of hydrogen, ethylene, and tetracene molecules using adiabatic restricted-active-space configuration interaction wave functions. In addition to the wave function analysis, this approach provides a basis for a simple state-specific energy correction accounting for insufficient description of electron correlation. The decomposition scheme also allows one to compute energies of the diabatic states of the local excitonic, charge-resonance, and multi-excitonic character. The new method provides insight into electronic structure of multichromophoric systems and delivers valuable reference data for validating excitonic models.

  2. U (1 )×U (1 ) symmetry-protected topological order in Gutzwiller wave functions

    NASA Astrophysics Data System (ADS)

    Liu, Zheng-Xin; Mei, Jia-Wei; Ye, Peng; Wen, Xiao-Gang

    2014-12-01

    Gutzwiller projection is a way to construct many-body wave functions that could carry topological order or symmetry-protected topological (SPT) order. However, an important issue is to determine whether or not a given Gutzwiller-projected wave function (GWF) carries a nontrivial SPT order, and which SPT order is carried by the wave function. In this paper, we numerically study the SPT order in a spin S =1 GWF on the kagome lattice. Using the standard Monte Carlo method, we directly confirm that the GWF has (1) gapped bulk with short-range correlations, (2) a trivial topological order via a nondegenerate ground state, and zero topological entanglement entropy, (3) a nontrivial U (1 )×U (1 ) SPT order via the Hall conductances of the protecting U (1 )×U (1 ) symmetry, and (4) a symmetry-protected gapless boundary. This represents numerical evidence of continuous symmetry-protected topological order in two-dimensional bosonic lattice systems.

  3. Electronic structure and correlated wave functions of a few electron quantum dots

    SciTech Connect

    Sako, Tokuei; Ishida, Hiroshi; Fujikawa, Kazuo

    2015-01-22

    The energy spectra and wave functions of a few electrons confined by a quasi-one-dimensional harmonic and anharmonic potentials have been studied by using a full configuration interaction method employing a Cartesian anisotropic Gaussian basis set. The energy spectra are classified into three regimes of the strength of confinement, namely, large, medium and small. The polyad quantum number defined by a total number of nodes in the wave functions is shown to be a key ingredient to interpret the energy spectra for the whole range of the confinement strength. The nodal pattern of the wave functions exhibits normal modes for the harmonic confining potential, indicating collective motions of electrons. These normal modes are shown to undergo a transition to local modes for an anharmonic potential with large anharmonicity.

  4. Symmetric multivariate polynomials as a basis for three-boson light-front wave functions.

    PubMed

    Chabysheva, Sophia S; Elliott, Blair; Hiller, John R

    2013-12-01

    We develop a polynomial basis to be used in numerical calculations of light-front Fock-space wave functions. Such wave functions typically depend on longitudinal momentum fractions that sum to unity. For three particles, this constraint limits the two remaining independent momentum fractions to a triangle, for which the three momentum fractions act as barycentric coordinates. For three identical bosons, the wave function must be symmetric with respect to all three momentum fractions. Therefore, as a basis, we construct polynomials in two variables on a triangle that are symmetric with respect to the interchange of any two barycentric coordinates. We find that, through the fifth order, the polynomial is unique at each order, and, in general, these polynomials can be constructed from products of powers of the second- and third-order polynomials. The use of such a basis is illustrated in a calculation of a light-front wave function in two-dimensional ϕ(4) theory; the polynomial basis performs much better than the plane-wave basis used in discrete light-cone quantization.

  5. Symmetric multivariate polynomials as a basis for three-boson light-front wave functions.

    PubMed

    Chabysheva, Sophia S; Elliott, Blair; Hiller, John R

    2013-12-01

    We develop a polynomial basis to be used in numerical calculations of light-front Fock-space wave functions. Such wave functions typically depend on longitudinal momentum fractions that sum to unity. For three particles, this constraint limits the two remaining independent momentum fractions to a triangle, for which the three momentum fractions act as barycentric coordinates. For three identical bosons, the wave function must be symmetric with respect to all three momentum fractions. Therefore, as a basis, we construct polynomials in two variables on a triangle that are symmetric with respect to the interchange of any two barycentric coordinates. We find that, through the fifth order, the polynomial is unique at each order, and, in general, these polynomials can be constructed from products of powers of the second- and third-order polynomials. The use of such a basis is illustrated in a calculation of a light-front wave function in two-dimensional ϕ(4) theory; the polynomial basis performs much better than the plane-wave basis used in discrete light-cone quantization. PMID:24483584

  6. Orthogonality of embedded wave functions for different states in frozen-density embedding theory.

    PubMed

    Zech, Alexander; Aquilante, Francesco; Wesolowski, Tomasz A

    2015-10-28

    Other than lowest-energy stationary embedded wave functions obtained in Frozen-Density Embedding Theory (FDET) [T. A. Wesolowski, Phys. Rev. A 77, 012504 (2008)] can be associated with electronic excited states but they can be mutually non-orthogonal. Although this does not violate any physical principles--embedded wave functions are only auxiliary objects used to obtain stationary densities--working with orthogonal functions has many practical advantages. In the present work, we show numerically that excitation energies obtained using conventional FDET calculations (allowing for non-orthogonality) can be obtained using embedded wave functions which are strictly orthogonal. The used method preserves the mathematical structure of FDET and self-consistency between energy, embedded wave function, and the embedding potential (they are connected through the Euler-Lagrange equations). The orthogonality is built-in through the linearization in the embedded density of the relevant components of the total energy functional. Moreover, we show formally that the differences between the expectation values of the embedded Hamiltonian are equal to the excitation energies, which is the exact result within linearized FDET. Linearized FDET is shown to be a robust approximation for a large class of reference densities. PMID:26520497

  7. Orthogonality of embedded wave functions for different states in frozen-density embedding theory

    SciTech Connect

    Zech, Alexander; Wesolowski, Tomasz A.; Aquilante, Francesco

    2015-10-28

    Other than lowest-energy stationary embedded wave functions obtained in Frozen-Density Embedding Theory (FDET) [T. A. Wesolowski, Phys. Rev. A 77, 012504 (2008)] can be associated with electronic excited states but they can be mutually non-orthogonal. Although this does not violate any physical principles — embedded wave functions are only auxiliary objects used to obtain stationary densities — working with orthogonal functions has many practical advantages. In the present work, we show numerically that excitation energies obtained using conventional FDET calculations (allowing for non-orthogonality) can be obtained using embedded wave functions which are strictly orthogonal. The used method preserves the mathematical structure of FDET and self-consistency between energy, embedded wave function, and the embedding potential (they are connected through the Euler-Lagrange equations). The orthogonality is built-in through the linearization in the embedded density of the relevant components of the total energy functional. Moreover, we show formally that the differences between the expectation values of the embedded Hamiltonian are equal to the excitation energies, which is the exact result within linearized FDET. Linearized FDET is shown to be a robust approximation for a large class of reference densities.

  8. Accurate in silico identification of species-specific acetylation sites by integrating protein sequence-derived and functional features

    NASA Astrophysics Data System (ADS)

    Li, Yuan; Wang, Mingjun; Wang, Huilin; Tan, Hao; Zhang, Ziding; Webb, Geoffrey I.; Song, Jiangning

    2014-07-01

    Lysine acetylation is a reversible post-translational modification, playing an important role in cytokine signaling, transcriptional regulation, and apoptosis. To fully understand acetylation mechanisms, identification of substrates and specific acetylation sites is crucial. Experimental identification is often time-consuming and expensive. Alternative bioinformatics methods are cost-effective and can be used in a high-throughput manner to generate relatively precise predictions. Here we develop a method termed as SSPKA for species-specific lysine acetylation prediction, using random forest classifiers that combine sequence-derived and functional features with two-step feature selection. Feature importance analysis indicates functional features, applied for lysine acetylation site prediction for the first time, significantly improve the predictive performance. We apply the SSPKA model to screen the entire human proteome and identify many high-confidence putative substrates that are not previously identified. The results along with the implemented Java tool, serve as useful resources to elucidate the mechanism of lysine acetylation and facilitate hypothesis-driven experimental design and validation.

  9. Clustering properties and model wave functions for non-Abelian fractional quantum Hall quasielectrons.

    PubMed

    Bernevig, B Andrei; Haldane, F D M

    2009-02-13

    We present model wave functions for quasielectron (as opposed to quasihole) excitations of the unitary Z_{k} parafermion sequence (Laughlin, Moore-Read, or Read-Rezayi) of fractional quantum Hall states. We uniquely define these states through two generalized clustering conditions: they vanish when either a cluster of k+2 electrons is put together or when two clusters of k+1 electrons are formed at different positions. For Abelian fractional quantum Hall states (k=1), our construction reproduces the Jain quasielectron wave function and elucidates the difference between the Jain and Laughlin quasielectrons. PMID:19257618

  10. Clustering Properties and Model Wave Functions for Non-Abelian Fractional Quantum Hall Quasielectrons

    NASA Astrophysics Data System (ADS)

    Bernevig, B. Andrei; Haldane, F. D. M.

    2009-02-01

    We present model wave functions for quasielectron (as opposed to quasihole) excitations of the unitary Zk parafermion sequence (Laughlin, Moore-Read, or Read-Rezayi) of fractional quantum Hall states. We uniquely define these states through two generalized clustering conditions: they vanish when either a cluster of k+2 electrons is put together or when two clusters of k+1 electrons are formed at different positions. For Abelian fractional quantum Hall states (k=1), our construction reproduces the Jain quasielectron wave function and elucidates the difference between the Jain and Laughlin quasielectrons.

  11. 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

  12. 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

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

    2013-10-01

    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

  13. Probability Density Function for Waves Propagating in a Straight PEC Rough Wall Tunnel

    SciTech Connect

    Pao, H

    2004-11-08

    The probability density function for wave propagating in a straight perfect electrical conductor (PEC) rough wall tunnel is deduced from the mathematical models of the random electromagnetic fields. The field propagating in caves or tunnels is a complex-valued Gaussian random processing by the Central Limit Theorem. The probability density function for single modal field amplitude in such structure is Ricean. Since both expected value and standard deviation of this field depend only on radial position, the probability density function, which gives what is the power distribution, is a radially dependent function. The radio channel places fundamental limitations on the performance of wireless communication systems in tunnels and caves. The transmission path between the transmitter and receiver can vary from a simple direct line of sight to one that is severely obstructed by rough walls and corners. Unlike wired channels that are stationary and predictable, radio channels can be extremely random and difficult to analyze. In fact, modeling the radio channel has historically been one of the more challenging parts of any radio system design; this is often done using statistical methods. In this contribution, we present the most important statistic property, the field probability density function, of wave propagating in a straight PEC rough wall tunnel. This work only studies the simplest case--PEC boundary which is not the real world but the methods and conclusions developed herein are applicable to real world problems which the boundary is dielectric. The mechanisms behind electromagnetic wave propagation in caves or tunnels are diverse, but can generally be attributed to reflection, diffraction, and scattering. Because of the multiple reflections from rough walls, the electromagnetic waves travel along different paths of varying lengths. The interactions between these waves cause multipath fading at any location, and the strengths of the waves decrease as the distance

  14. Advanced multiconfiguration methods for complex atoms: I. Energies and wave functions

    NASA Astrophysics Data System (ADS)

    Froese Fischer, Charlotte; Godefroid, Michel; Brage, Tomas; Jönsson, Per; Gaigalas, Gediminas

    2016-09-01

    Multiconfiguration wave function expansions combined with configuration interaction methods are a method of choice for complex atoms where atomic state functions are expanded in a basis of configuration state functions. Combined with a variational method such as the multiconfiguration Hartree-Fock (MCHF) or multiconfiguration Dirac-Hartree-Fock (MCDHF), the associated set of radial functions can be optimized for the levels of interest. The present review updates the variational MCHF theory to include MCDHF, describes the multireference single and double process for generating expansions and the systematic procedure of a computational scheme for monitoring convergence. It focuses on the calculations of energies and wave functions from which other atomic properties can be predicted such as transition rates, hyperfine structures and isotope shifts, for example.

  15. Uniform approximation of wave functions with improved semiclassical transformation amplitudes and Gram-Schmidt orthogonalization

    SciTech Connect

    Davis, Edward D.

    2004-09-01

    Semiclassical transformation theory implies an integral representation for stationary-state wave functions {psi}{sub m}(q) in terms of angle-action variables ({theta},J). It is a particular solution of Schroedinger's time-independent equation when terms of order ({Dirac_h}/2{pi}){sup 2} and higher are omitted, but the preexponential factor A(q,{theta}) in the integrand of this integral representation does not possess the correct dependence on q. The origin of the problem is identified: the standard unitarity condition invoked in semiclassical transformation theory does not fix adequately in A(q,{theta}) a factor which is a function of the action J written in terms of q and {theta}. A prescription for an improved choice of this factor, based on successfully reproducing the leading behavior of wave functions in the vicinity of potential minima, is outlined. Exact evaluation of the modified integral representation via the residue theorem is possible. It yields wave functions which are not, in general, orthogonal. However, closed-form results obtained after Gram-Schmidt orthogonalization bear a striking resemblance to the exact analytical expressions for the stationary-state wave functions of the various potential models considered (namely, a Poeschl-Teller oscillator and the Morse oscillator)

  16. Toward a functional categorization of slow waves: taking into account past and future events.

    PubMed

    Rösler, F; Heil, M

    1991-05-01

    Ruchkin, Johnson, Mahaffey, and Sutton (1988) presented evidence for a frontal positive/posterior negative late slow wave (SW) which they found to be functionally related to conceptual load, i.e., the difficulty of mental calculation problems increased both the positive and negative parts of it. In the present study we replicated the paradigm of Ruchkin et al. with some modifications, and we also found that this late SW pattern is actually due to a superimposition of two slow potentials. Our results suggest that one potential (positive at frontopolar scalp) is related to the mental operation of division. However, the other potential (negative over posterior scalp) is not related to the computational task itself but to the expectation of stimuli that follow the task. In addition, we found that memorizing a digit seems to be associated with a positive slow wave over posterior scalp. Altogether, our data suggest that load imposed on working memory is associated with positive slow waves which show a task specific topography--mental division is associated with a pSW at FPZ, remembering with a pSW at PZ/OZ. On the other hand, the state of stimulus and task anticipation is associated with negative slow waves. The latter reach their amplitude maximum over posterior scalp, if visually presented information is anticipated. Our study demonstrates how functionally distinct slow waves can be disentangled by a systematic manipulation of events which either precede or follow the slow wave activity. Moreover, it shows that recording epochs must be of considerable length, if the functional significance of slow waves is the objective of research.

  17. An efficient and accurate approximation to time-dependent density functional theory for systems of weakly coupled monomers

    NASA Astrophysics Data System (ADS)

    Liu, Jie; Herbert, John M.

    2015-07-01

    A novel formulation of time-dependent density functional theory (TDDFT) is derived, based on non-orthogonal, absolutely-localized molecular orbitals (ALMOs). We call this approach TDDFT(MI), in reference to ALMO-based methods for describing molecular interactions (MI) that have been developed for ground-state applications. TDDFT(MI) is intended for efficient excited-state calculations in systems composed of multiple, weakly interacting chromophores. The efficiency is based upon (1) a local excitation approximation; (2) monomer-based, singly-excited basis states; (3) an efficient localization procedure; and (4) a one-step Davidson method to solve the TDDFT(MI) working equation. We apply this methodology to study molecular dimers, water clusters, solvated chromophores, and aggregates of naphthalene diimide that form the building blocks of self-assembling organic nanotubes. Absolute errors of 0.1-0.3 eV with respect to supersystem methods are achievable for these systems, especially for cases involving an excited chromophore that is weakly coupled to several explicit solvent molecules. Excited-state calculations in an aggregate of nine naphthalene diimide monomers are ˜40 times faster than traditional TDDFT calculations.

  18. An accurate cluster selection function for the J-PAS narrow-band wide-field survey

    NASA Astrophysics Data System (ADS)

    Ascaso, B.; Benítez, N.; Dupke, R.; Cypriano, E.; Lima-Neto, G.; López-Sanjuan, C.; Varela, J.; Alcaniz, J. S.; Broadhurst, T.; Cenarro, A. J.; Devi, N. Chandrachani; Díaz-García, L. A.; Fernandes, C. A. C.; Hernández-Monteagudo, C.; Mei, S.; Mendes de Oliveira, C.; Molino, A.; Oteo, I.; Schoenell, W.; Sodré, L.; Viironen, K.; Marín-Franch, A.

    2016-03-01

    The impending Javalambre Physics of the accelerating Universe Astrophysical Survey (J-PAS) will be the first wide-field survey of ≳ 8500 deg2 to reach the `stage IV' category. Because of the redshift resolution afforded by 54 narrow-band filters, J-PAS is particularly suitable for cluster detection in the range z<1. The photometric redshift dispersion is estimated to be only ˜0.003 with few outliers ≲4 per cent for galaxies brighter than i ˜ 23 AB, because of the sensitivity of narrow band imaging to absorption and emission lines. Here, we evaluate the cluster selection function for J-PAS using N-body+semi-analytical realistic mock catalogues. We optimally detect clusters from this simulation with the Bayesian Cluster Finder, and we assess the completeness and purity of cluster detection against the mock data. The minimum halo mass threshold we find for detections of galaxy clusters and groups with both >80 per cent completeness and purity is Mh ˜ 5 × 1013 M⊙ up to z ˜ 0.7. We also model the optical observable, M^{*}_CL-halo mass relation, finding a non-evolution with redshift and main scatter of σ _{M^{*}_CL | M_h}˜ 0.14 dex down to a factor 2 lower in mass than other planned broad-band stage IV surveys, at least. For the Mh ˜ 1 × 1014 M⊙ Planck mass limit, J-PAS will arrive up to z ˜ 0.85 with a σ _{M^{*}_CL | M_h}˜ 0.12 dex. Therefore, J-PAS will provide the largest sample of clusters and groups up to z ˜ 0.8 with a mass calibration accuracy comparable to X-ray data.

  19. The route to MBxNyCz molecular wheels: II. Results using accurate functionals and basis sets

    NASA Astrophysics Data System (ADS)

    Güthler, A.; Mukhopadhyay, S.; Pandey, R.; Boustani, I.

    2014-04-01

    Applying ab initio quantum chemical methods, molecular wheels composed of metal and light atoms were investigated. High quality basis sets 6-31G*, TZPV, and cc-pVTZ as well as exchange and non-local correlation functionals B3LYP, BP86 and B3P86 were used. The ground-state energy and structures of cyclic planar and pyramidal clusters TiBn (for n = 3-10) were computed. In addition, the relative stability and electronic structures of molecular wheels TiBxNyCz (for x, y, z = 0-10) and MBnC10-n (for n = 2 to 5 and M = Sc to Zn) were determined. This paper sustains a follow-up study to the previous one of Boustani and Pandey [Solid State Sci. 14 (2012) 1591], in which the calculations were carried out at the HF-SCF/STO3G/6-31G level of theory to determine the initial stability and properties. The results show that there is a competition between the 2D planar and the 3D pyramidal TiBn clusters (for n = 3-8). Different isomers of TiB10 clusters were also studied and a structural transition of 3D-isomer into 2D-wheel is presented. Substitution boron in TiB10 by carbon or/and nitrogen atoms enhances the stability and leads toward the most stable wheel TiB3C7. Furthermore, the computations show that Sc, Ti and V at the center of the molecular wheels are energetically favored over other transition metal atoms of the first row.

  20. Acoustical impedance defined by wave-function solutions of the reduced Webster equation.

    PubMed

    Forbes, Barbara J

    2005-07-01

    The electrical impedance was first defined by Heaviside in 1884, and the analogy of the acoustical impedance was made by Webster in 1919. However, it can be shown that Webster did not draw a full analogy with the electromagnetic potential, the potential energy per unit charge. This paper shows that the analogous "acoustical potential" the potential energy per unit displacement of fluid, corresponds to the wave function Psi of the reduced Webster equation, which is of Klein-Gordon form. The wave function is found to obey all of Dirichlet, Von Neumann, and mixed (Robins) boundary conditions, and the latter give rise to resonance phenomena that are not elucidated by Webster's analysis. It is shown that the exact Heaviside analogy yields a complete analytic account of the one-dimensional input impedance, that accounts for both plane- and dispersive-wave propagation both at the origin and throughout the duct.

  1. Electromagnetic wave emitting products and "Kikoh" potentiate human leukocyte functions.

    PubMed

    Niwa, Y; Iizawa, O; Ishimoto, K; Jiang, X; Kanoh, T

    1993-09-01

    Tourmaline (electric stone, a type of granite stone), common granite stone, ceramic disks, hot spring water and human palmar energy (called "Kikoh" in Japan and China), all which emit electromagnetic radiation in the far infrared region (wavelength 4-14 microns). These materials were thus examined for effects on human leukocyte activity and on lipid peroxidation of unsaturated fatty acids. It was revealed that these materials significantly increased intracellular calcium ion concentration, phagocytosis, and generation of reactive oxygen species in neutrophils, and the blastogenetic response of lymphocytes to mitogens. Chemotactic activity by neutrophils was also enhanced by exposure to tourmaline and the palm of "Kikohshi" i.e., a person who heals professionally by the laying on of hands. Despite the increase in reactive oxygen species generated by neutrophils, lipid peroxidation from unsaturated fatty acid was markedly inhibited by these four materials. The results suggest that materials emitting electromagnetic radiation in the far infrared range, which are widely used in Japan for cosmetic, therapeutic, and preservative purposes, appear capable of potentiating leukocyte functions without promoting oxidative injury. PMID:8406976

  2. Electromagnetic wave emitting products and "Kikoh" potentiate human leukocyte functions.

    PubMed

    Niwa, Y; Iizawa, O; Ishimoto, K; Jiang, X; Kanoh, T

    1993-09-01

    Tourmaline (electric stone, a type of granite stone), common granite stone, ceramic disks, hot spring water and human palmar energy (called "Kikoh" in Japan and China), all which emit electromagnetic radiation in the far infrared region (wavelength 4-14 microns). These materials were thus examined for effects on human leukocyte activity and on lipid peroxidation of unsaturated fatty acids. It was revealed that these materials significantly increased intracellular calcium ion concentration, phagocytosis, and generation of reactive oxygen species in neutrophils, and the blastogenetic response of lymphocytes to mitogens. Chemotactic activity by neutrophils was also enhanced by exposure to tourmaline and the palm of "Kikohshi" i.e., a person who heals professionally by the laying on of hands. Despite the increase in reactive oxygen species generated by neutrophils, lipid peroxidation from unsaturated fatty acid was markedly inhibited by these four materials. The results suggest that materials emitting electromagnetic radiation in the far infrared range, which are widely used in Japan for cosmetic, therapeutic, and preservative purposes, appear capable of potentiating leukocyte functions without promoting oxidative injury.

  3. Accurate Analytic Potential Functions for the a ^3Π_1 and X ^1Σ^+ States of {IBr}

    NASA Astrophysics Data System (ADS)

    Yukiya, Tokio; Nishimiya, Nobuo; Suzuki, Masao; Le Roy, Robert

    2014-06-01

    Spectra of IBr in various wavelength regions have been measured by a number of researchers using traditional diffraction grating and microwave methods, as well as using high-resolution laser techniques combined with a Fourier transform spectrometer. In a previous paper at this meeting, we reported a preliminary determination of analytic potential energy functions for the A ^3Π_1 and X ^1Σ^+ states of IBr from a direct-potential-fit (DPF) analysis of all of the data available at that time. That study also confirmed the presence of anomalous fluctuations in the v--dependence of the first differences of the inertial rotational constant, Δ Bv=Bv+1-Bv in the A ^3Π_1 state for vibrational levels with v'(A) in the mid 20's. However, our previous experience in a recent study of the analogous A ^3Π_1-X ^1Σ_g^+ system of Br_2 suggested that the effect of such fluctuations may be overcome if sufficient data are available. The present work therefore reports new measurements of transitions to levels in the v'(A)=23-26 region, together with a new global DPF analysis that uses ``robust" least-squares fits to average properly over the effect of such fluctuations in order to provide an optimum delineation of the underlying potential energy curve(s). L.E.Selin,Ark. Fys. 21,479(1962) E. Tiemann and Th. Moeller, Z. Naturforsch. A 30,986 (1975) E.M. Weinstock and A. Preston, J. Mol. Spectrosc. 70, 188 (1978) D.R.T. Appadoo, P.F. Bernath, and R.J. Le Roy, Can. J. Phys. 72, 1265 (1994) N. Nishimiya, T. Yukiya and M. Suzuki, J. Mol. Spectrosc. 173, 8 (1995). T. Yukiya, N. Nishimiya, and R.J. Le Roy, Paper MF12 at the 65th Ohio State University International Symposium on Molecular Spectroscopy, Columbus, Ohio, June 20-24, 2011. T. Yukiya, N. Nishimiya, Y. Samajima, K. Yamaguchi, M. Suzuki, C.D. Boone, I. Ozier and R.J. Le Roy, J. Mol. Spectrosc. 283, 32 (2013) J.K.G. Watson, J. Mol. Spectrosc. 219, 326 (2003).

  4. Is scoring system of computed tomography based metric parameters can accurately predicts shock wave lithotripsy stone-free rates and aid in the development of treatment strategies?

    PubMed Central

    Badran, Yasser Ali; Abdelaziz, Alsayed Saad; Shehab, Mohamed Ahmed; Mohamed, Hazem Abdelsabour Dief; Emara, Absel-Aziz Ali; Elnabtity, Ali Mohamed Ali; Ghanem, Maged Mohammed; ELHelaly, Hesham Abdel Azim

    2016-01-01

    Objective: The objective was to determine the predicting success of shock wave lithotripsy (SWL) using a combination of computed tomography based metric parameters to improve the treatment plan. Patients and Methods: Consecutive 180 patients with symptomatic upper urinary tract calculi 20 mm or less were enrolled in our study underwent extracorporeal SWL were divided into two main groups, according to the stone size, Group A (92 patients with stone ≤10 mm) and Group B (88 patients with stone >10 mm). Both groups were evaluated, according to the skin to stone distance (SSD) and Hounsfield units (≤500, 500–1000 and >1000 HU). Results: Both groups were comparable in baseline data and stone characteristics. About 92.3% of Group A rendered stone-free, whereas 77.2% were stone-free in Group B (P = 0.001). Furthermore, in both group SWL success rates was a significantly higher for stones with lower attenuation <830 HU than with stones >830 HU (P < 0.034). SSD were statistically differences in SWL outcome (P < 0.02). Simultaneous consideration of three parameters stone size, stone attenuation value, and SSD; we found that stone-free rate (SFR) was 100% for stone attenuation value <830 HU for stone <10 mm or >10 mm but total number SWL sessions and shock waves required for the larger stone group were higher than in the smaller group (P < 0.01). Furthermore, SFR was 83.3% and 37.5% for stone <10 mm, mean HU >830, SSD 90 mm and SSD >120 mm, respectively. On the other hand, SFR was 52.6% and 28.57% for stone >10 mm, mean HU >830, SSD <90 mm and SSD >120 mm, respectively. Conclusion: Stone size, stone density (HU), and SSD is simple to calculate and can be reported by radiologists to applying combined score help to augment predictive power of SWL, reduce cost, and improving of treatment strategies. PMID:27141192

  5. Analysis and measurement of the modulation transfer function of harmonic shear wave induced phase encoding imaging.

    PubMed

    McAleavey, Stephen A

    2014-05-01

    Shear wave induced phase encoding (SWIPE) imaging generates ultrasound backscatter images of tissue-like elastic materials by using traveling shear waves to encode the lateral position of the scatters in the phase of the received echo. In contrast to conventional ultrasound B-scan imaging, SWIPE offers the potential advantages of image formation without beam focusing or steering from a single transducer element, lateral resolution independent of aperture size, and the potential to achieve relatively high lateral resolution with low frequency ultrasound. Here a Fourier series description of the phase modulated echo signal is developed, demonstrating that echo harmonics at multiples of the shear wave frequency reveal target k-space data at identical multiples of the shear wavenumber. Modulation transfer functions of SWIPE imaging systems are calculated for maximum shear wave acceleration and maximum shear constraints, and compared with a conventionally focused aperture. The relative signal-to-noise ratio of the SWIPE method versus a conventionally focused aperture is found through these calculations. Reconstructions of wire targets in a gelatin phantom using 1 and 3.5 MHz ultrasound and a cylindrical shear wave source are presented, generated from the fundamental and second harmonic of the shear wave modulation frequency, demonstrating weak dependence of lateral resolution with ultrasound frequency.

  6. The Use of the Information Wave Function in a Drift Dependent Option Price: A Simple Example

    SciTech Connect

    Haven, Emmanuel

    2009-03-10

    This paper briefly describes how a drift-dependent option price is obtained, following the work of Tan. We briefly argue how the information wave function concept, which has now been used in various financial settings, can be used in this type of option price.

  7. Observations of the directional distribution of the wind energy input function over swell waves

    NASA Astrophysics Data System (ADS)

    Shabani, Behnam; Babanin, Alex V.; Baldock, Tom E.

    2016-02-01

    Field measurements of wind stress over shallow water swell traveling in different directions relative to the wind are presented. The directional distribution of the measured stresses is used to confirm the previously proposed but unverified directional distribution of the wind energy input function. The observed wind energy input function is found to follow a much narrower distribution (β∝cos⁡3.6θ) than the Plant (1982) cosine distribution. The observation of negative stress angles at large wind-wave angles, however, indicates that the onset of negative wind shearing occurs at about θ≈ 50°, and supports the use of the Snyder et al. (1981) directional distribution. Taking into account the reverse momentum transfer from swell to the wind, Snyder's proposed parameterization is found to perform exceptionally well in explaining the observed narrow directional distribution of the wind energy input function, and predicting the wind drag coefficients. The empirical coefficient (ɛ) in Snyder's parameterization is hypothesised to be a function of the wave shape parameter, with ɛ value increasing as the wave shape changes between sinusoidal, sawtooth, and sharp-crested shoaling waves.

  8. Joint resummation for pion wave function and pion transition form factor

    NASA Astrophysics Data System (ADS)

    Li, Hsiang-nan; Shen, Yue-Long; Wang, Yu-Ming

    2014-01-01

    We construct an evolution equation for the pion wave function in the k T factorization formalism, whose solution sums the mixed logarithm ln x ln k T to all orders, with x ( k T ) being a parton momentum fraction (transverse momentum). This joint resummation induces strong suppression of the pion wave function in the small x and large b regions, b being the impact parameter conjugate to k T , and improves the applicability of perturbative QCD to hard exclusive processes. The above effect is similar to those from the conventional threshold resummation for the double logarithm ln2 x and the conventional k T resummation for ln2 k T . Combining the evolution equation for the hard kernel, we are able to organize all large logarithms in the γ * π 0 → γ scattering, and to establish a scheme-independent k T factorization formula. It will be shown that the significance of next-to-leading-order contributions and saturation behaviors of this process at high energy differ from those under the conventional resummations. It implies that QCD logarithmic corrections to a process must be handled appropriately, before its data are used to extract a hadron wave function. Our predictions for the involved pion transition form factor, derived under the joint resummation and the input of a non-asymptotic pion wave function with the second Gegenbauer moment a 2 = 0 .05, match reasonably well the CLEO, BaBar, and Belle data.

  9. Seniority number in spin-adapted spaces and compactness of configuration interaction wave functions.

    PubMed

    Alcoba, Diego R; Torre, Alicia; Lain, Luis; Massaccesi, Gustavo E; Oña, Ofelia B

    2013-08-28

    This work extends the concept of seniority number, which has been widely used for classifying N-electron Slater determinants, to wave functions of N electrons and spin S, as well as to N-electron spin-adapted Hilbert spaces. We propose a spin-free formulation of the seniority number operator and perform a study on the behavior of the expectation values of this operator under transformations of the molecular basis sets. This study leads to propose a quantitative evaluation for the convergence of the expansions of the wave functions in terms of Slater determinants. The non-invariant character of the seniority number operator expectation value of a wave function with respect to a unitary transformation of the molecular orbital basis set, allows us to search for a change of basis which minimizes that expectation value. The results found in the description of wave functions of selected atoms and molecules show that the expansions expressed in these bases exhibit a more rapid convergence than those formulated in the canonical molecular orbital bases and even in the natural orbital ones. PMID:24006970

  10. Gutzwiller variational wave function for multiorbital Hubbard models in finite dimensions

    NASA Astrophysics Data System (ADS)

    Münster, Kevin zu; Bünemann, Jörg

    2016-07-01

    We develop a diagrammatic method for the evaluation of general multiband Gutzwiller wave functions in finite dimensions. Our approach provides a systematic improvement of the widely used Gutzwiller approximation. As a first application, we investigate itinerant ferromagnetism and correlation-induced deformations of the Fermi surface for a two-band Hubbard model on a square lattice.

  11. Evolution of the temporal slope density function for waves propagating according to the inviscid Burgers equation.

    PubMed

    Muhlestein, Michael B; Gee, Kent L

    2016-02-01

    An exact formulation for the evolution of the probability density function of the time derivative of a waveform (slope density) propagating according to the one-dimensional inviscid Burgers equation is given. The formulation relies on the implicit Earnshaw solution and therefore is only valid prior to shock formation. As explicit examples, the slope density evolution of an initially sinusoidal plane wave, initially Gaussian-distributed planar noise, and an initially triangular wave are presented. The triangular wave is used to examine weak-shock limits without violating the theoretical assumptions. It is also shown that the moments of the slope density function as a function of distance may be written as an expansion in terms of the moments of the source slope density function. From this expansion, approximate expressions are presented for the above cases as well as a specific non-Gaussian noise case intended to mimic features of jet noise. Finally, analytical predictions of the propagation of initially Gaussian-distributed noise are compared favorably with plane-wave tube measurements.

  12. Three-Dimensional Visualization of Wave Functions for Rotating Molecule: Plot of Spherical Harmonics

    ERIC Educational Resources Information Center

    Nagaoka, Shin-ichi; Teramae, Hiroyuki; Nagashima, Umpei

    2013-01-01

    At an early stage of learning quantum chemistry, undergraduate students usually encounter the concepts of the particle in a box, the harmonic oscillator, and then the particle on a sphere. Rotational levels of a diatomic molecule can be well approximated by the energy levels of the particle on a sphere. Wave functions for the particle in a…

  13. Frequency-Domain Green's Functions for Radar Waves in Heterogeneous 2.5D Media

    EPA Science Inventory

    Green’s functions for radar waves propagating in heterogeneous media may be calculated in the frequency domain using a hybrid of two numerical methods. The model is defined in the Cartesian coordinate system, and its electromagnetic properties may vary in the x and z directions, ...

  14. Channel-Coupling Contribution to the Widths of Decay Nuclear States and to Their Wave Functions

    SciTech Connect

    Kadmensky, S.G.

    2004-12-01

    By using the formalism of the quantum theory of fission, the amplitudes of partial decay widths and the asymptotic behavior of the wave function for a decaying nucleus are found with allowance for open-decay-channel coupling not only for fission, but also for the binary decays of nuclei through protonic, alpha-particle, cluster, and other channels.

  15. Comparing thermal wave function methods for multi-configuration time-dependent Hartree simulations

    SciTech Connect

    Lorenz, U.; Saalfrank, P.

    2014-01-28

    We compare two methods for creating stochastic temperature wave functions that can be used for Multi-Configuration Time-Dependent Hartree (MCTDH) simulations. In the first method, the MCTDH coefficients are chosen randomly, while the other method uses a single Hartree product of random single-particle functions (SPFs). We find that using random SPFs dramatically improves convergence for a model system for surface sticking.

  16. A model for the probability density function of downwelling irradiance under ocean waves.

    PubMed

    Shen, Meng; Xu, Zao; Yue, Dick K P

    2011-08-29

    We present a statistical model that analytically quantifies the probability density function (PDF) of the downwelling light irradiance under random ocean waves modeling the surface as independent and identically distributed flat facets. The model can incorporate the separate effects of surface short waves and volume light scattering. The theoretical model captures the characteristics of the PDF, from skewed to near-Gaussian shape as the depth increases from shallow to deep water. The model obtains a closed-form asymptotic for the probability that diminishes at a rate between exponential and Gaussian with increasing extreme values. The model is validated by comparisons with existing field measurements and Monte Carlo simulation.

  17. Dust Heating through Alfvén waves using Generalized (r,q) distribution function.

    NASA Astrophysics Data System (ADS)

    Kiran, Zubia

    2012-07-01

    we used quasilinear theory to calculate the resonant heating of dust particles in a hot, collisionless and magnetized plasma through Alfven waves, using (r, q) distribution function. The linear (w ,k) relation for the electromagnetic dust cyclotron Alfven waves, evaluated by using the kinetic model. The effect of heating rate on the charge, density and mass of the dust species is subsequently investigated. The dependence of the heating rate on the indices (r) and (q) of the (r,q) distribution is also investigated. It has examine that the heating is sensitive to negative value of spectral index (r).

  18. Electronic excitation spectra from time-dependent density functional response theory using plane-wave methods

    NASA Astrophysics Data System (ADS)

    Doltsinis, Nikos L.; Sprik, Michiel

    2000-11-01

    The time-dependent density functional response theory method for the computation of electronic excitation spectra has been implemented in a plane-wave basis set/pseudo-potential formalism. We compare our test results for N2 and H2CO to literature atomic basis set calculations and find good agreement. We also discuss some of the technical complications specific to the use of plane-wave basis sets. As an application, the thermally broadened photoabsorption spectrum of formamide at room temperature is computed by averaging over a number of vibrational configurations sampled from an ab initio molecular dynamics run and compared to experiment.

  19. Quantum diffusion wave-function approach to two-dimensional vibronic spectroscopy

    SciTech Connect

    Wehner, Johannes; Falge, Mirjam; Engel, Volker; Strunz, Walter T.

    2014-10-07

    We apply the quantum diffusion wavefunction approach to calculate vibronic two-dimensional (2D) spectra. As an example, we use a system consisting of two electronic states with harmonic oscillator potentials which are coupled to a bath and interact with three time-delayed laser pulses. The first- and second-order perturbative wave functions which enter into the expression for the third-order polarization are determined for a sufficient number of stochastic runs. The wave-packet approach, besides being an alternative technique to calculate the spectra, offers an intuitive insight into the dissipation dynamics and its relation to the 2D vibronic spectra.

  20. Preliminary Results for Crustal Structure in Southeastern Africa from P-wave Receiver Functions

    NASA Astrophysics Data System (ADS)

    Kachingwe, M.; Nyblade, A.; Mulibo, G. D.; Mulowezi, A.; Kunkuta, E.; De Magalhães, V.; Wiens, D. A.; Wysession, M. E.; Julia, J.

    2013-12-01

    The crustal structure of southeastern Africa is investigated by modeling P-wave receiver functions using H-k stacking and joint inversion methods. P-wave receiver functions are analyzed for 29 broadband seismic stations in Zambia, Malawi and Mozambique. Estimates for the Moho depth and Poisson's ratio are determined from H-k stacking, and estimates for the shear wave velocity are determined by the joint inversion of receiver functions and surface wave dispersion. Preliminary results show that Moho depths beneath southeastern Africa range from 32 km to 51 km. Thicker crust is found in Proterozoic terrains, such as the Irumide Belt, while thinner crust is found in reworked Archean terrains, such as the Bangweulu Block. These results are consistent with previous studies and global averages for Precambrian terrains. The preliminary results also show a range of Poisson's ratios from 0.2 to 0.3. These new results for southeastern Africa are being combined with similar results from elsewhere in eastern and southern Africa to improve our understanding of African crustal structure.

  1. De Broglie wavelets versus Schroedinger wave functions: A ribbon model approach to quantum theory and the mechanisms of quantum interference

    SciTech Connect

    Tang, Jau

    1996-02-01

    As an alternative to better physical explanations of the mechanisms of quantum interference and the origins of uncertainty broadening, a linear hopping model is proposed with ``color-varying`` dynamics to reflect fast exchange between time-reversed states. Intricate relations between this model, particle-wave dualism, and relativity are discussed. The wave function is shown to possess dual characteristics of a stable, localized ``soliton-like`` de Broglie wavelet and a delocalized, interfering Schroedinger carrier wave function.

  2. The adsorption of CO on charged and neutral Au and Au2: a comparison between wave-function based and density functional theory.

    PubMed

    Schwerdtfeger, Peter; Lein, Matthias; Krawczyk, Robert P; Jacob, Christoph R

    2008-03-28

    Quantum theoretical calculations are presented for CO attached to charged and neutral Au and Au(2) with the aim to test the performance of currently applied density functional theory (DFT) by comparison with accurate wave-function based results. For this, we developed a compact sized correlation-consistent valence basis set which accompanies a small-core energy-consistent scalar relativistic pseudopotential for gold. The properties analyzed are geometries, dissociation energies, vibrational frequencies, ionization potentials, and electron affinities. The important role of the basis-set superposition error is addressed which can be substantial for the negatively charged systems. The dissociation energies decrease along the series Au(+)-CO, Au-CO, and Au(-)-CO and as well as along the series Au(2)(+)-CO, Au(2)-CO, and Au(2)(-)-CO. As one expects, a negative charge on gold weakens the carbon oxygen bond considerably, with a consequent redshift in the CO stretching frequency when moving from the positively charged to the neutral and the negatively charged gold atom or dimer. We find that the different density functional approximations applied are not able to correctly describe the rather weak interaction between CO and gold, thus questioning the application of DFT to CO adsorption on larger gold clusters or surfaces.

  3. The near-equivalence of five species of spectrally-accurate radial basis functions (RBFs): Asymptotic approximations to the RBF cardinal functions on a uniform, unbounded grid

    NASA Astrophysics Data System (ADS)

    Boyd, John P.

    2011-02-01

    Radial basis function (RBF) interpolants have become popular in computer graphics, neural networks and for solving partial differential equations in many fields of science and engineering. In this article, we compare five different species of RBFs: Gaussians, hyperbolic secant (sech's), inverse quadratics, multiquadrics and inverse multiquadrics. We show that the corresponding cardinal functions for a uniform, unbounded grid are all approximated by the same function: C(X) ∼ (1/(ρ)) sin (πX)/sinh (πX/ρ) for some constant ρ(α) which depends on the inverse width parameter (“shape parameter”) α of the RBF and also on the RBF species. The error in this approximation is exponentially small in 1/α for sech's and inverse quadratics and exponentially small in 1/α2 for Gaussians; the error is proportional to α4 for multiquadrics and inverse multiquadrics. The error in all cases is small even for α ∼ O(1). These results generalize to higher dimensions. The Gaussian RBF cardinal functions in any number of dimensions d are, without approximation, the tensor product of one dimensional Gaussian cardinal functions: Cd(x1,x2…,xd)=∏j=1dC(xj). For other RBF species, we show that the two-dimensional cardinal functions are well approximated by the products of one-dimensional cardinal functions; again the error goes to zero as α → 0. The near-identity of the cardinal functions implies that all five species of RBF interpolants are (almost) the same, despite the great differences in the RBF ϕ's themselves.

  4. Global Propagation of Gravity Waves Generated with the Whole Atmosphere Transfer Function Model

    NASA Astrophysics Data System (ADS)

    Mayr, H. G.; Talaat, E. R.; Wolven, B. C.

    2012-12-01

    Gravity waves are ubiquitous phenomena in the Earth's atmosphere, accounting for a significant fraction of its observed variability. These waves, with periods ranging from minutes to hours, are thought to be a major means for exchange of momentum and energy between atmospheric regions. The Transfer Function Model (TFM) describes acoustic gravity waves (AGW) that propagate across the globe in a dissipative static background atmosphere extending from the ground to 700 km. The model is limited to waves with periods << 12 hr where the Coriolis force is not important. Formulated in terms of zonal vector spherical harmonics and oscillation frequencies, the linearized equations of energy, mass, and momentum conservation are solved to generate the transfer function (TF) for a chosen height distribution of the excitation source. The model accounts for momentum exchange between atmospheric species (He, O, N2, O2, Ar), which affects significantly the wave amplitudes and phases of thermospheric temperature, densities, and wind fields. Covering a broad range of frequencies and spherical harmonic wave numbers (wavelengths), without limitations, the assembled TF captures the physics that controls the propagation of AGW, and the computational effort is considerable. For a chosen horizontal geometry and impulsive time dependence of the source, however, the global wave response is then obtained in short order. The model is computationally efficient and well suited to serve as an experimental and educational tool for simulating propagating wave patterns on the globe. The model is also semi-analytical and therefore well suited to explore the different wave modes that can be generated under varying dynamical conditions. The TFM has been applied to simulate the AGW, which are generated in the auroral region of the thermosphere by joule heating and momentum coupling due to solar wind induced electric fields [e.g., Mayr et al., Space Science Reviews, 1990]. The auroral source generates

  5. Dust heating by Alfvén waves using non-Maxwellian distribution function

    SciTech Connect

    Zubia, K.; Shah, H. A.; Yoon, P. H.

    2015-08-15

    Quasilinear theory is employed in order to evaluate the resonant heating rate by Alfvén waves, of multiple species dust particles in a hot, collisionless, and magnetized plasma, with the underlying assumption that the dust velocity distribution function can be modeled by a generalized (r, q) distribution function. The kinetic linear dispersion relation for the electromagnetic dust cyclotron Alfvén waves is derived, and the dependence of the heating rate on the magnetic field, mass, and density of the dust species is subsequently investigated. The heating rate and its dependence on the spectral indices r and q of the distribution function are also investigated. It is found that the heating is sensitive to negative value of spectral index r.

  6. Non-dipolar gauge links for transverse-momentum-dependent pion wave functions

    NASA Astrophysics Data System (ADS)

    Wang, Yu-Ming

    2016-03-01

    I discuss the factorization-compatible definitions of transverse-momentumdependent (TMD) pion wave functions which are fundamental theory inputs entering QCD factorization formulae for many hard exclusive processes. I will first demonstrate that the soft subtraction factor introduced to remove both rapidity and pinch singularities can be greatly reduced by making the maximal use of the freedom to construct the Wilson-line paths when defining the TMD wave functions. I will then turn to show that the newly proposed TMD definition with non-dipolarWilson lines is equivalent to the one with dipolar gauge links and with a complicated soft function, to all orders of the perturbative expansion in the strong coupling, as far as the infrared behavior is concerned.

  7. Frequency-domain Green's functions for radar waves in heterogeneous 2.5D media

    USGS Publications Warehouse

    Ellefsen, K.J.; Croize, D.; Mazzella, A.T.; McKenna, J.R.

    2009-01-01

    Green's functions for radar waves propagating in heterogeneous 2.5D media might be calculated in the frequency domain using a hybrid method. The model is defined in the Cartesian coordinate system, and its electromagnetic properties might vary in the x- and z-directions, but not in the y-direction. Wave propagation in the x- and z-directions is simulated with the finite-difference method, and wave propagation in the y-direction is simulated with an analytic function. The absorbing boundaries on the finite-difference grid are perfectly matched layers that have been modified to make them compatible with the hybrid method. The accuracy of these numerical Greens functions is assessed by comparing them with independently calculated Green's functions. For a homogeneous model, the magnitude errors range from -4.16% through 0.44%, and the phase errors range from -0.06% through 4.86%. For a layered model, the magnitude errors range from -2.60% through 2.06%, and the phase errors range from -0.49% through 2.73%. These numerical Green's functions might be used for forward modeling and full waveform inversion. ?? 2009 Society of Exploration Geophysicists. All rights reserved.

  8. Bumps of the wave structure function in non-Kolmogorov turbulence

    NASA Astrophysics Data System (ADS)

    Qiao, Chunhong; Lu, Lu; Zhang, Pengfei; Wang, Haitao; Huang, Honghua; Fan, Chengyu

    2015-10-01

    The analytical expressions for wave structure function of plane and spherical waves are derived both in the viscous dissipation and inertial range. Due to previously research, there is a discrepancy between theoretical results and the experimental datum in viscous dissipation range. In this paper, only considering the inertial range, taking plane waves for example, we give a comparison of results of WSF calculated by the analytical formula obtained in this paper and the numerical calculations of the definition at the fixed parameter (i.e., the generalized exponent α), it can be seen that the two results are in agreement with each other exactly. Based on non-Kolmogorov power spectrum, new characteristics for wave structure function (WSF) have been found for plane and spherical wave models when the different ratio of inner scale l0 and outer scale of turbulence L0 is obtained. In outer scale assumed finite case (i.e., L0 =1m), WSF obtains the maximum when α approximates to 3.3 both for plane and spherical wave models. In outer scale assumed infinite case (i.e., L0 = ∞), the WSF can be sorted into three parts, including two rapid-rising regions (i.e., 3.0 < α < 3.3 and 3.8 < α < 4.0 ) and one gently rising region (i.e., 3.3 < α < 3.8 ).Further, the changes of scaled WSF versus the ratio of separation distance and inner scale ( p/ l0 ) are investigated under mentioned above conditions for two models. In L0 = 1m case, both for plane and spherical waves, the value of α determines the bump position of WSF. In L0 = ∞ case, the bump of scaled WSF disappears when the generalized exponent has large values. The changings of scaled WSF monotonically increase as α increased when the generalized exponent is larger than11/3 for two models. Besides, the properties of spherical waves are similar to plane waves, except which the values of WSF and the scaled WSF are smaller than plane ones.

  9. Multi-spectral Metasurface for Different Functional Control of Reflection Waves.

    PubMed

    Huang, Cheng; Pan, Wenbo; Ma, Xiaoliang; Luo, Xiangang

    2016-01-01

    Metasurface have recently generated much interest due to its strong manipulation of electromagnetic wave and its easy fabrication compared to bulky metamaterial. Here, we propose the design of a multi-spectral metasurface that can achieve beam deflection and broadband diffusion simultaneously at two different frequency bands. The metasurface is composed of two-layered metallic patterns backed by a metallic ground plane. The top-layer metasurface utilizes the cross-line structures with two different dimensions for producing 0 and π reflection phase response, while the bottom-layer metasurface is realized by a topological morphing of the I-shaped patterns for creating the gradient phase distribution. The whole metasurface is demonstrated to independently control the reflected waves to realize different functions at two bands when illuminated by a normal linear-polarized wave. Both simulation and experimental results show that the beam deflection is achieved at K-band with broadband diffusion at X-Ku band.

  10. Multi-spectral Metasurface for Different Functional Control of Reflection Waves

    PubMed Central

    Huang, Cheng; Pan, Wenbo; Ma, Xiaoliang; Luo, Xiangang

    2016-01-01

    Metasurface have recently generated much interest due to its strong manipulation of electromagnetic wave and its easy fabrication compared to bulky metamaterial. Here, we propose the design of a multi-spectral metasurface that can achieve beam deflection and broadband diffusion simultaneously at two different frequency bands. The metasurface is composed of two-layered metallic patterns backed by a metallic ground plane. The top-layer metasurface utilizes the cross-line structures with two different dimensions for producing 0 and π reflection phase response, while the bottom-layer metasurface is realized by a topological morphing of the I-shaped patterns for creating the gradient phase distribution. The whole metasurface is demonstrated to independently control the reflected waves to realize different functions at two bands when illuminated by a normal linear-polarized wave. Both simulation and experimental results show that the beam deflection is achieved at K-band with broadband diffusion at X-Ku band. PMID:27001206

  11. A Proton-Cyclotron Wave Storm Generated by Unstable Proton Distribution Functions in the Solar Wind

    NASA Technical Reports Server (NTRS)

    Wicks, R. T.; Alexander, R. L.; Stevens, M.; Wilson, L. B., III; Moya, P. S.; Vinas, A.; Jian, L. K.; Roberts, D. A.; O’Modhrain, S.; Gilbert, J. A.; Zurbuchen, T. H.

    2016-01-01

    We use audification of 0.092 seconds cadence magnetometer data from the Wind spacecraft to identify waves with amplitudes greater than 0.1 nanoteslas near the ion gyrofrequency (approximately 0.1 hertz) with duration longer than 1 hour during 2008. We present one of the most common types of event for a case study and find it to be a proton-cyclotron wave storm, coinciding with highly radial magnetic field and a suprathermal proton beam close in density to the core distribution itself. Using linear Vlasov analysis, we conclude that the long-duration, large-amplitude waves are generated by the instability of the proton distribution function. The origin of the beam is unknown, but the radial field period is found in the trailing edge of a fast solar wind stream and resembles other events thought to be caused by magnetic field footpoint motion or interchange reconnection between coronal holes and closed field lines in the corona.

  12. Multi-spectral Metasurface for Different Functional Control of Reflection Waves.

    PubMed

    Huang, Cheng; Pan, Wenbo; Ma, Xiaoliang; Luo, Xiangang

    2016-01-01

    Metasurface have recently generated much interest due to its strong manipulation of electromagnetic wave and its easy fabrication compared to bulky metamaterial. Here, we propose the design of a multi-spectral metasurface that can achieve beam deflection and broadband diffusion simultaneously at two different frequency bands. The metasurface is composed of two-layered metallic patterns backed by a metallic ground plane. The top-layer metasurface utilizes the cross-line structures with two different dimensions for producing 0 and π reflection phase response, while the bottom-layer metasurface is realized by a topological morphing of the I-shaped patterns for creating the gradient phase distribution. The whole metasurface is demonstrated to independently control the reflected waves to realize different functions at two bands when illuminated by a normal linear-polarized wave. Both simulation and experimental results show that the beam deflection is achieved at K-band with broadband diffusion at X-Ku band. PMID:27001206

  13. Heavy quark fragmentation functions for D-wave quarkonium and charmed beauty mesons

    SciTech Connect

    Cheung, K.; Yuan, T.C.

    1995-09-01

    At the large transverse momentum region, the production of heavy-heavy bound-states such as charmonium, bottomonium, and {anti b}c mesons in high energy e{sup +}e{sup {minus}} and hadronic collisions is dominated by parton fragmentation. The authors calculate the heavy quark fragmentation functions into the D-wave quarkonium and {anti b}c mesons to leading order in the strong coupling constant and in the non-relativistic expansion. In the {anti b}c meson case, one set of its D-wave states is expected to lie below the open flavor threshold. The total fragmentation probability for a {anti b} antiquark to split into the D-wave {anti b}c mesons is about 2 {times} 10{sup {minus}5}, which implies that only 2% of the total pseudo-scalar ground state B{sub c} comes from the cascades of these orbitally excited states.

  14. Dispersion function of Rayleigh waves in porous layered half-space system

    NASA Astrophysics Data System (ADS)

    Yan, Shou-Guo; Xie, Fu-Li; Li, Chang-Zheng; Zhang, Bi-Xing

    2016-06-01

    Rayleigh wave exploration is based on an elastic layered half-space model. If practical formations contain porous layers, these layers need to be simplified as an elastic medium. We studied the effects of this simplification on the results of Rayleigh wave exploration. Using a half-space model with coexisting porous and elastic layers, we derived the dispersion functions of Rayleigh waves in a porous layered half-space system with porous layers at different depths, and the problem of transferring variables to matrices of different orders is solved. To solve the significant digit overflow in the multiplication of transfer matrices, we propose a simple, effective method. Results suggest that dispersion curves differ in a lowfrequency region when a porous layer is at the surface; otherwise, the difference is small.

  15. Analytic solution of the Schroedinger equation for the Coulomb-plus-linear potential. I. The wave functions

    SciTech Connect

    Plante, Guillaume; Antippa, Adel F.

    2005-06-01

    We solve the Schroedinger equation for a quark-antiquark system interacting via a Coulomb-plus-linear potential, and obtain the wave functions as power series, with their coefficients given in terms of the combinatorics functions.

  16. Reliability assessment of different plate theories for elastic wave propagation analysis in functionally graded plates.

    PubMed

    Mehrkash, Milad; Azhari, Mojtaba; Mirdamadi, Hamid Reza

    2014-01-01

    The importance of elastic wave propagation problem in plates arises from the application of ultrasonic elastic waves in non-destructive evaluation of plate-like structures. However, precise study and analysis of acoustic guided waves especially in non-homogeneous waveguides such as functionally graded plates are so complicated that exact elastodynamic methods are rarely employed in practical applications. Thus, the simple approximate plate theories have attracted much interest for the calculation of wave fields in FGM plates. Therefore, in the current research, the classical plate theory (CPT), first-order shear deformation theory (FSDT) and third-order shear deformation theory (TSDT) are used to obtain the transient responses of flexural waves in FGM plates subjected to transverse impulsive loadings. Moreover, comparing the results with those based on a well recognized hybrid numerical method (HNM), we examine the accuracy of the plate theories for several plates of various thicknesses under excitations of different frequencies. The material properties of the plate are assumed to vary across the plate thickness according to a simple power-law distribution in terms of volume fractions of constituents. In all analyses, spatial Fourier transform together with modal analysis are applied to compute displacement responses of the plates. A comparison of the results demonstrates the reliability ranges of the approximate plate theories for elastic wave propagation analysis in FGM plates. Furthermore, based on various examples, it is shown that whenever the plate theories are used within the appropriate ranges of plate thickness and frequency content, solution process in wave number-time domain based on modal analysis approach is not only sufficient but also efficient for finding the transient waveforms in FGM plates.

  17. Accurate monotone cubic interpolation

    NASA Technical Reports Server (NTRS)

    Huynh, Hung T.

    1991-01-01

    Monotone piecewise cubic interpolants are simple and effective. They are generally third-order accurate, except near strict local extrema where accuracy degenerates to second-order due to the monotonicity constraint. Algorithms for piecewise cubic interpolants, which preserve monotonicity as well as uniform third and fourth-order accuracy are presented. The gain of accuracy is obtained by relaxing the monotonicity constraint in a geometric framework in which the median function plays a crucial role.

  18. Majorana wave-function oscillations, fermion parity switches, and disorder in Kitaev chains

    NASA Astrophysics Data System (ADS)

    Hegde, Suraj S.; Vishveshwara, Smitha

    2016-09-01

    We study the decay and oscillations of Majorana fermion wave functions and ground-state (GS) fermion parity in one-dimensional topological superconducting lattice systems. Using a Majorana transfer matrix method, we find that Majorana wave-function properties are encoded in the associated Lyapunov exponent, which in turn is the sum of two independent components: a "superconducting component," which characterizes the gap induced decay, and the "normal component," which determines the oscillations and response to chemical potential configurations. The topological phase transition separating phases with and without Majorana end modes is seen to be a cancellation of these two components. We show that Majorana wave-function oscillations are completely determined by an underlying nonsuperconducting tight-binding model and are solely responsible for GS fermion parity switches in finite-sized systems. These observations enable us to analytically chart out wave-function oscillations, the resultant GS parity configuration as a function of parameter space in uniform wires, and special parity switch points where degenerate zero energy Majorana modes are restored in spite of finite size effects. For disordered wires, we find that band oscillations are completely washed out leading to a second localization length for the Majorana mode and the remnant oscillations are randomized as per Anderson localization physics in normal systems. Our transfer matrix method further allows us to (i) reproduce known results on the scaling of midgap Majorana states and demonstrate the origin of its log-normal distribution, (ii) identify contrasting behavior of disorder-dependent GS parity switches for the cases of even versus odd number of lattice sites, and (iii) chart out the GS parity configuration and associated parity switch points as a function of disorder strength.

  19. Expansion of X-ray form factor for close shell using uncorrelated wave function

    SciTech Connect

    AL-Robayi, Enas M.

    2013-12-16

    The atomic scattering factor has been studied for Be+ve, and B+2ve ions using the uncorrelated wave function (Hartree-Fock (HF)) for inter particle electronic shells. The physical importance of this factor appears in its relation to several important atomic properties as, the coherent scattering intensity, the total scattering intensity, the incoherent scattering function, the coherent scattering cross section, the total incoherent cross section, the nuclear magnetic shielding constant, the geometrical structure factor. Also there is one atomic properties the one particle radial density distribution function D(r)has been studied using the partitioning technique.

  20. Kinetic Alfven wave in the presence of kappa distribution function in plasma sheet boundary layer

    SciTech Connect

    Shrivastava, G. Ahirwar, G.; Shrivastava, J.

    2015-07-31

    The particle aspect approach is adopted to investigate the trajectories of charged particles in the electromagnetic field of kinetic Alfven wave. Expressions are found for the dispersion relation, damping/growth rate and associated currents in the presence of kappa distribution function. Kinetic effect of electrons and ions are included to study kinetic Alfven wave because both are important in the transition region. It is found that the ratio β of electron thermal energy density to magnetic field energy density and the ratio of ion to electron thermal temperature (T{sub i}/T{sub e}), and kappa distribution function affect the dispersion relation, damping/growth rate and associated currents in both cases(warm and cold electron limit).The treatment of kinetic Alfven wave instability is based on assumption that the plasma consist of resonant and non resonant particles. The resonant particles participate in an energy exchange process, whereas the non resonant particles support the oscillatory motion of the wave.

  1. Accurate structure, thermodynamics and spectroscopy of medium-sized radicals by hybrid Coupled Cluster/Density Functional Theory approaches: the case of phenyl radical

    PubMed Central

    Barone, Vincenzo; Biczysko, Malgorzata; Bloino, Julien; Egidi, Franco; Puzzarini, Cristina

    2015-01-01

    The CCSD(T) model coupled with extrapolation to the complete basis-set limit and additive approaches represents the “golden standard” for the structural and spectroscopic characterization of building blocks of biomolecules and nanosystems. However, when open-shell systems are considered, additional problems related to both specific computational difficulties and the need of obtaining spin-dependent properties appear. In this contribution, we present a comprehensive study of the molecular structure and spectroscopic (IR, Raman, EPR) properties of the phenyl radical with the aim of validating an accurate computational protocol able to deal with conjugated open-shell species. We succeeded in obtaining reliable and accurate results, thus confirming and, partly, extending the available experimental data. The main issue to be pointed out is the need of going beyond the CCSD(T) level by including a full treatment of triple excitations in order to fulfil the accuracy requirements. On the other hand, the reliability of density functional theory in properly treating open-shell systems has been further confirmed. PMID:23802956

  2. PSSP-RFE: Accurate Prediction of Protein Structural Class by Recursive Feature Extraction from PSI-BLAST Profile, Physical-Chemical Property and Functional Annotations

    PubMed Central

    Yu, Sanjiu; Zhang, Yuan; Luo, Zhong; Yang, Hua; Zhou, Yue; Zheng, Xiaoqi

    2014-01-01

    Protein structure prediction is critical to functional annotation of the massively accumulated biological sequences, which prompts an imperative need for the development of high-throughput technologies. As a first and key step in protein structure prediction, protein structural class prediction becomes an increasingly challenging task. Amongst most homological-based approaches, the accuracies of protein structural class prediction are sufficiently high for high similarity datasets, but still far from being satisfactory for low similarity datasets, i.e., below 40% in pairwise sequence similarity. Therefore, we present a novel method for accurate and reliable protein structural class prediction for both high and low similarity datasets. This method is based on Support Vector Machine (SVM) in conjunction with integrated features from position-specific score matrix (PSSM), PROFEAT and Gene Ontology (GO). A feature selection approach, SVM-RFE, is also used to rank the integrated feature vectors through recursively removing the feature with the lowest ranking score. The definitive top features selected by SVM-RFE are input into the SVM engines to predict the structural class of a query protein. To validate our method, jackknife tests were applied to seven widely used benchmark datasets, reaching overall accuracies between 84.61% and 99.79%, which are significantly higher than those achieved by state-of-the-art tools. These results suggest that our method could serve as an accurate and cost-effective alternative to existing methods in protein structural classification, especially for low similarity datasets. PMID:24675610

  3. The Transfer Function Model (TFM) as a Tool for Simulating Gravity Wave Phenomena in the Mesosphere

    NASA Astrophysics Data System (ADS)

    Porter, H.; Mayr, H.; Moore, J.; Wilson, S.; Armaly, A.

    2008-12-01

    The Transfer Function Model (TFM) is semi-analytical and linear, and it is designed to describe the acoustic gravity waves (GW) propagating over the globe and from the ground to 600 km under the influence of vertical temperature variations. Wave interactions with the flow are not accounted for. With an expansion in terms of frequency-dependent spherical harmonics, the time consuming vertical integration of the conservation equations is reduced to computing the transfer function (TF). (The applied lower and upper boundary conditions assure that spurious wave reflections will not occur.) The TF describes the dynamical properties of the medium divorced from the complexities of the temporal and horizontal variations of the excitation source. Given the TF, the atmospheric response to a chosen source is then obtained in short order to simulate the GW propagating through the atmosphere over the globe. In the past, this model has been applied to study auroral processes, which produce distinct wave phenomena such as: (1) standing lamb modes that propagate horizontally in the viscous medium of the thermosphere, (2) waves generated in the auroral oval that experience geometric amplification propagating to the pole where constructive interference generates secondary waves that propagate equatorward, (3) ducted modes propagating through the middle atmosphere that leak back into the thermosphere, and (4) GWs reflected from the Earth's surface that reach the thermosphere in a narrow propagation cone. Well-defined spectral features characterize these wave modes in the TF to provide analytical understanding. We propose the TFM as a tool for simulating GW in the mesosphere and in particular the features observed in Polar Mesospheric Clouds (PMC). With present-day computers, it takes less than one hour to compute the TF, so that there is virtually no practical limitation on the source configurations that can be applied and tested in the lower atmosphere. And there is no limitation on

  4. ζ-FUNCTION Technique for Quantum Cosmology:. the Contributions of Matter Fields to the Hartle-Hawking Wave Function of the Universe

    NASA Astrophysics Data System (ADS)

    Kamenshchik, A. Yu.; Mishakov, I. V.

    We investigate the contributions of matter fields to the Hartle-Hawking wave function of the Universe in the one-loop approximation. The values ζ(0), which describe the scaling behavior of the wave function calculated on the background representing the part of four-dimensional DeSitter sphere, are calculated for scalar, electromagnetic, graviton, spin-1/2 and spin-3/2 fields. The ζ-function technique is used and developed for these calculations. The obtained results can be applied to a detailed investigation of the structure of the Hartle-Hawking wave function.

  5. Sensory Function: Insights From Wave 2 of the National Social Life, Health, and Aging Project

    PubMed Central

    Kern, David W.; Wroblewski, Kristen E.; Chen, Rachel C.; Schumm, L. Philip; McClintock, Martha K.

    2014-01-01

    Objectives. Sensory function, a critical component of quality of life, generally declines with age and influences health, physical activity, and social function. Sensory measures collected in Wave 2 of the National Social Life, Health, and Aging Project (NSHAP) survey focused on the personal impact of sensory function in the home environment and included: subjective assessment of vision, hearing, and touch, information on relevant home conditions and social sequelae as well as an improved objective assessment of odor detection. Method. Summary data were generated for each sensory category, stratified by age (62–90 years of age) and gender, with a focus on function in the home setting and the social consequences of sensory decrements in each modality. Results. Among both men and women, older age was associated with self-reported impairment of vision, hearing, and pleasantness of light touch. Compared with women, men reported significantly worse hearing and found light touch less appealing. There were no gender differences for vision. Overall, hearing loss seemed to have a greater impact on social function than did visual impairment. Discussion. Sensory function declines across age groups, with notable gender differences for hearing and light touch. Further analysis of sensory measures from NSHAP Wave 2 may provide important information on how sensory declines are related to health, social function, quality of life, morbidity, and mortality in this nationally representative sample of older adults. PMID:25360015

  6. Lithospheric structure of the Texas-Gulf of Mexico passive margin from surface wave dispersion and migrated Ps receiver functions

    NASA Astrophysics Data System (ADS)

    Agrawal, Mohit; Pulliam, Jay; Sen, Mrinal K.; Gurrola, Harold

    2015-07-01

    The seismic velocity structure beneath Texas Gulf Coastal Plain (GCP) is imaged by migrating Ps receiver functions with a seismic velocity model found by fitting surface wave dispersion. We use seismic data from a linear array of 22 broadband stations, spaced 16-20 km apart. A Common Conversion Point (CCP) stacking technique is applied to earthquake data to improve the S/N ratios of receiver functions. Using an incorrect velocity model for depth migration of a stacked CCP image may produce an inaccurate image of the subsurface. To find sufficiently accurate P and S-velocity models, we first apply a nonlinear modeling technique to fit Rayleigh wave group velocity dispersion via Very Fast Simulated Annealing. Vs ranges from 1.5 km/s in shallow layers of the GCP to 4.5 km/s beneath the Llano uplift and just outboard of the Balcones Fault Zone (BFZ). The BFZ is characterized by slow velocities that persist to nearly 100 km depth. In the stacked image, the largest amplitude positive-polarity event ranges from the surface, at the Llano uplift, to a maximum depth of ˜16 km beneath Matagorda Island. We attribute this event to the sediment-basement contact, which is expected to produce a large impedance contrast. Another large-amplitude and positive-polarity event at ˜35 km depth, which likely marks the Moho, disappears outboard of the Luling Fault Zone. The disappearance of the Moho beneath the GCP may be due to serpentinization of the upper mantle, which would reduce the impedance contrast between the lower crust and upper mantle dramatically.

  7. A DPF Analysis Yields Quantum Mechanically Accurate Analytic Potential Energy Functions for the a ^1Σ^+ and X ^1Σ^+ States of NaH

    NASA Astrophysics Data System (ADS)

    Le Roy, Robert J.; Walji, Sadru; Sentjens, Katherine

    2013-06-01

    Alkali hydride diatomic molecules have long been the object of spectroscopic studies. However, their small reduced mass makes them species for which the conventional semiclassical-based methods of analysis tend to have the largest errors. To date, the only quantum-mechanically accurate direct-potential-fit (DPF) analysis for one of these molecules was the one for LiH reported by Coxon and Dickinson. The present paper extends this level of analysis to NaH, and reports a DPF analysis of all available spectroscopic data for the A ^1Σ^+-X ^1Σ^+ system of NaH which yields analytic potential energy functions for these two states that account for those data (on average) to within the experimental uncertainties. W.C. Stwalley, W.T. Zemke and S.C. Yang, J. Phys. Chem. Ref. Data {20}, 153-187 (1991). J.A. Coxon and C.S. Dickinson, J. Chem. Phys. {121}, 8378 (2004).

  8. Is a system's wave function in one-to-one correspondence with its elements of reality?

    PubMed

    Colbeck, Roger; Renner, Renato

    2012-04-13

    Although quantum mechanics is one of our most successful physical theories, there has been a long-standing debate about the interpretation of the wave function--the central object of the theory. Two prominent views are that (i) it corresponds to an element of reality, i.e., an objective attribute that exists before measurement, and (ii) it is a subjective state of knowledge about some underlying reality. A recent result [M. F. Pusey, J. Barrett, and T. Rudolph, arXiv:1111.3328] has placed the subjective interpretation into doubt, showing that it would contradict certain physically plausible assumptions, in particular, that multiple systems can be prepared such that their elements of reality are uncorrelated. Here we show, based only on the assumption that measurement settings can be chosen freely, that a system's wave function is in one-to-one correspondence with its elements of reality. This also eliminates the possibility that it can be interpreted subjectively.

  9. Wave functions of the Q .Q interaction in terms of unitary 9-j coefficients

    NASA Astrophysics Data System (ADS)

    Zamick, Larry; Harper, Matthew

    2015-03-01

    We obtain wave functions for two protons and two neutrons in the g9 /2 shell expressed as column vectors with amplitudes D (Jp,Jn) . When we use a quadrupole-quadrupole interaction (Q .Q ) we get, in many cases, a very strong overlap with wave functions given by a single set of unitary 9-j coefficients—U 9 j =<(jj ) 2 j(jjJB|(jj ) Jp(jj ) Jn) I> . Here JB=9 for even I T =0 states. For both even and odd T =1 states we take JB equal to 8 whilst for odd I ,T =0 we take JB to be 7. We compare the Q .Q results with those of a more realistic interaction.

  10. Dynamical Quantum Phase Transitions: Role of Topological Nodes in Wave Function Overlaps.

    PubMed

    Huang, Zhoushen; Balatsky, Alexander V

    2016-08-19

    A sudden quantum quench of a Bloch band from one topological phase toward another has been shown to exhibit an intimate connection with the notion of a dynamical quantum phase transition (DQPT), where the returning probability of the quenched state to the initial state-i.e., the Loschmidt echo-vanishes at critical times {t^{*}}. Analytical results to date are limited to two-band models, leaving the exact relation between topology and DQPT unclear. In this Letter, we show that, for a general multiband system, a robust DQPT relies on the existence of nodes (i.e., zeros) in the wave function overlap between the initial band and the postquench energy eigenstates. These nodes are topologically protected if the two participating wave functions have distinctive topological indices. We demonstrate these ideas in detail for both one and two spatial dimensions using a three-band generalized Hofstadter model. We also discuss possible experimental observations. PMID:27588874

  11. Measurements of ocean wave spectra and modulation transfer function with the airborne two frequency scatterometer

    NASA Technical Reports Server (NTRS)

    Weissman, D. E.; Johnson, J. W.

    1984-01-01

    The directional spectrum and the microwave modulation transfer function of ocean waves can be measured with the airborne two frequency scatterometer technique. Similar to tower based observations, the aircraft measurements of the Modulation Transfer Function (MTF) show that it is strongly affected by both wind speed and sea state. Also detected are small differences in the magnitudes of the MTF between downwind and upwind radar look directions, and variations with ocean wavenumber. The MTF inferred from the two frequency radar is larger than that measured using single frequency, wave orbital velocity techniques such as tower based radars or ROWS measurements from low altitude aircraft. Possible reasons for this are discussed. The ability to measure the ocean directional spectrum with the two frequency scatterometer, with supporting MTF data, is demonstrated.

  12. Second-order corrections to the wave function at the origin in muonic hydrogen and pionium

    SciTech Connect

    Ivanov, Vladimir G.; Korzinin, Evgeny Yu.; Karshenboim, Savely G.

    2009-07-15

    Nonrelativistic second-order corrections to the wave function at the origin in muonic and exotic atoms are considered. The corrections are due to the electronic vacuum polarization. Such corrections are of interest due to various effective approaches, which take into account QED and hadronic effects. The wave function at the origin plays a key role in the calculation of the pionium lifetime, various finite nuclear size effects, and the hyperfine splitting. The results are obtained for the 1s and 2s states in pionic and muonic hydrogen and deuterium and in pionium, a bound system of {pi}{sup +} and {pi}{sup -}. Applications to the hyperfine structure and the Lamb shift in muonic hydrogen are also considered.

  13. The Hartle-Hawking wave function in 2D causal set quantum gravity

    NASA Astrophysics Data System (ADS)

    Glaser, Lisa; Surya, Sumati

    2016-03-01

    We define the Hartle-Hawking no-boundary wave function for causal set theory (CST) over the discrete analogs of spacelike hypersurfaces. Using Markov Chain Monte Carlo and numerical integration methods we analyze the wave function in non-perturbative 2D CST. We find that in the low-temperature regime it is dominated by causal sets which have no continuum counterparts but possess physically interesting geometric properties. Not only do they exhibit a rapid spatial expansion with respect to the discrete proper time, but a high degree of spatial homogeneity. The latter is due to the extensive overlap of the causal pasts of the elements in the final discrete hypersurface and corresponds to high graph connectivity. Our results thus suggest new possibilities for the role of quantum gravity in the observable Universe.

  14. Form Factors and Wave Functions of Vector Mesons in Holographic QCD

    SciTech Connect

    Hovhannes R. Grigoryan; Anatoly V. Radyushkin

    2007-07-01

    Within the framework of a holographic dual model of QCD, we develop a formalism for calculating form factors of vector mesons. We show that the holographic bound states can be described not only in terms of eigenfunctions of the equation of motion, but also in terms of conjugate wave functions that are close analogues of quantum-mechanical bound state wave functions. We derive a generalized VMD representation for form factors, and find a very specific VMD pattern, in which form factors are essentially given by contributions due to the first two bound states in the Q^2-channel. We calculate electric radius of the \\rho-meson, finding the value < r_\\rho^2>_C = 0.53 fm^2.

  15. Auxiliary-field based trial wave functions in quantum Monte Carlo simulations

    NASA Astrophysics Data System (ADS)

    Chang, Chia-Chen; Rubenstein, Brenda; Morales, Miguel

    We propose a simple scheme for generating correlated multi-determinant trial wave functions for quantum Monte Carlo algorithms. The method is based on the Hubbard-Stratonovich transformation which decouples a two-body Jastrow-type correlator into one-body projectors coupled to auxiliary fields. We apply the technique to generate stochastic representations of the Gutzwiller wave function, and present benchmark resuts for the ground state energy of the Hubbard model in one dimension. Extensions of the proposed scheme to chemical systems will also be discussed. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344, 15-ERD-013.

  16. Dynamical Quantum Phase Transitions: Role of Topological Nodes in Wave Function Overlaps

    NASA Astrophysics Data System (ADS)

    Huang, Zhoushen; Balatsky, Alexander V.

    2016-08-01

    A sudden quantum quench of a Bloch band from one topological phase toward another has been shown to exhibit an intimate connection with the notion of a dynamical quantum phase transition (DQPT), where the returning probability of the quenched state to the initial state—i.e., the Loschmidt echo—vanishes at critical times {t*}. Analytical results to date are limited to two-band models, leaving the exact relation between topology and DQPT unclear. In this Letter, we show that, for a general multiband system, a robust DQPT relies on the existence of nodes (i.e., zeros) in the wave function overlap between the initial band and the postquench energy eigenstates. These nodes are topologically protected if the two participating wave functions have distinctive topological indices. We demonstrate these ideas in detail for both one and two spatial dimensions using a three-band generalized Hofstadter model. We also discuss possible experimental observations.

  17. Velocity and attenuation of scalar and elastic waves in random media: a spectral function approach.

    PubMed

    Calvet, Marie; Margerin, Ludovic

    2012-03-01

    This paper investigates the scattering of scalar and elastic waves in two-phase materials and single-mineral-cubic, hexagonal, orthorhombic-polycrystalline aggregates with randomly oriented grains. Based on the Dyson equation for the mean field, explicit expressions for the imaginary part of Green's function in the frequency-wavenumber domain (ω, p), also known as the spectral function, are derived. This approach allows the identification of propagating modes with their relative contribution, and the computation of both attenuation and phase velocity for each mode. The results should be valid from the Rayleigh (low-frequency) to the geometrical optics (high-frequency) regime. Comparisons with other approaches are presented for both scalar and elastic waves. PMID:22423683

  18. Scalar diffraction modeling in optical disk recording using wave function assembling.

    PubMed

    Yin, Bin; Coene, Wim M J; Hekstra, Andries P

    2007-08-10

    A new scalar diffraction modeling method for simulating the readout signal of optical disks is described. The information layer is discretized into pixels that are grouped in specific ways to form written and unwritten areas. A set of 2D wave functions resulting from these pixels at the detection aperture is established. A readout signal is obtained via the assembly of wave functions from this set according to the content under the scanning spot. The method allows efficient simulation of jitter noise due to edge deformation of recorded marks, which is important at high densities. It is also capable of simulating a physically irregular mark, thereby helping to understand and optimize the recording process.

  19. Extracting the spectral function of 4He from a relativistic plane-wave treatment

    NASA Astrophysics Data System (ADS)

    Abu-Raddad, L. J.; Piekarewicz, J.

    2001-12-01

    The spectral function of 4He is extracted from a plane-wave approximation to the (e,e'p) reaction using a fully relativistic formalism. We take advantage of both an algebraic ``trick'' and a general relativistic formalism for quasifree processes developed earlier to arrive at transparent, analytical expressions for all quasifree (e,e'p) observables. An observable is identified for the clean and model-independent extraction of the spectral function. Our simple relativistic plane-wave calculations provide baseline predictions for the recently measured, but not yet fully analyzed, momentum distribution of 4He by the A1 Collaboration from Mainz. Yet in spite of its simplicity, our approach predicts momentum distributions for 4He that rival some of the best nonrelativistic calculations to date. Finally, we highlight some of the challenges and opportunities that remain, both theoretically and experimentally, in the extraction of quasifree observables.

  20. Extracting the spectral function of He-4 from a relativistic plane-wave treatment

    NASA Astrophysics Data System (ADS)

    Abu-Raddad, Laith; Piekarewicz, Jorge

    2001-10-01

    The spectral function of He-4 is extracted from a plane-wave approximation to the (e,e'p) reaction using a fully relativistic formalism. We take advantage of both an algebraic ``trick'' and a general relativistic formalism for quasifree processes developed earlier to arrive at transparent, analytical expressions for all quasifree (e,e'p) observables. An observable is identified for the clean and model-independent extraction of the spectral function. Our simple relativistic plane-wave calculations provide baseline predictions for the recently measured, but not yet fully analyzed, momentum distribution of He-4 by the A1-collaboration from Mainz. Yet in spite of its simplicity, our approach predicts momentum distributions for He-4 that rival some of the best nonrelativistic calculations to date. Finally, we highlight some of the challenges and opportunities that remain, both theoretically and experimentally, in the extraction of quasifree observables.

  1. Multi-configurational explicitly correlated wave functions for the study of confined many electron atoms

    NASA Astrophysics Data System (ADS)

    Sarsa, A.; Buendía, E.; Gálvez, F. J.

    2016-07-01

    Explicitly correlated wave functions to study confined atoms under impenetrable spherical walls have been obtained. Configuration mixing and a correlation factor are included in the variational ansatz. The behaviors of the ground state and some low-lying excited states of He, Be, B and C atoms with the confinement size are analyzed. Level crossing with confinement is found for some cases. This effect is analyzed in terms of the single particle energy of the occupied orbitals. The multi-configuration parameterized optimized effective potential method is employed with a cut-off factor to account for Dirichlet boundary conditions. The variational Monte Carlo method is used to deal with explicitly correlated wave functions.

  2. Perturbations in vibrational diatomic spectra: Factorization of the molecular wave function

    SciTech Connect

    Lefebvre, R.

    2015-02-21

    The coupling between two electronic states of a diatomic molecule may lead to an erratic behaviour of the associated vibrational energies. An example is the homogeneous coupling between the valence b′ state and the Rydberg c′ state of the N{sub 2} molecule, both of symmetry {sup 1}Σ{sub u}{sup +}. The standard treatment of such a situation is to write the wave function as a sum of two Born-Oppenheimer products. It has recently been argued [L. S. Cederbaum, J. Chem. Phys. 138, 224110 (2013); N. I. Gidopoulos and E. K. U. Gross, Philos. Trans. R. Soc., A 372, 20130059 (2014)] that even in such a case the wave function should be representable as a single product, with an electronic factor depending parametrically on nuclear positions and a nuclear factor. We setup such a representation in the case of the perturbations in the N{sub 2} molecule.

  3. Short range structure of hadron and nuclear wave functions at high x

    SciTech Connect

    Hoyer, P.; Brodsky, S.J.

    1990-11-01

    We discuss the short-range structure of hadronic and nuclear wave functions expected in QCD. In addition to the extrinsic'' contributions associated with radiation from single partons, there is an intrinsic'' hardness of the high-mass fluctuations of the wave function due to the spatial overlap of two or more partons. We argue that intrinsically-hard partons, having large mass and/or large transverse momentum, will dominate in the region of large Feynman x{sub F}. Their rescattering in nuclear targets is expected to be larger than for extrinsically-hard partons, leading to a suppressed production cross section for hadrons scattering on heavy nuclei. Experimental evidence for this exists for open chars. J/{psi}, and {gamma} production at large x{sub F}. The effects of intrinsic hardness may be particularly striking in nuclear wave functions, where the overlap of partons belonging to different nucleons can give rise to cumulative (x > 1) phenomena. The data on backward cumulative particle production from nuclei supports the existence of an intrinsically-hard component in nuclear wave functions. Partons at large x{sub F} may also be associated with the enhanced subthreshold production of particles observed in hadron-nucleus and nucleus-nucleus collisions. We discuss the evidence for anomalies in the large angle pp {yields} pp cross section near the charm threshold. Arguments are presented that chromium states may bind to nuclei through the QCD Van der Waals force. This would lead to a striking signal in charm production near threshold. 49 refs., 7 figs.

  4. Understanding the 5/2 fractional quantum Hall effect without the Pfaffian wave function.

    PubMed

    Toke, Csaba; Jain, Jainendra K

    2006-06-23

    It is demonstrated that an understanding of the 5/2 fractional quantum Hall effect can be achieved within the composite fermion theory without appealing to the Pfaffian wave function. The residual interaction between composite fermions plays a crucial role in establishing incompressibility at this filling factor. This approach has the advantage of being amenable to systematic perturbative improvements, and produces ground as well as excited states. It, however, does not relate to non-Abelian statistics in any obvious manner.

  5. Structural and functional screening in human induced-pluripotent stem cell-derived cardiomyocytes accurately identifies cardiotoxicity of multiple drug types

    SciTech Connect

    Doherty, Kimberly R. Talbert, Dominique R.; Trusk, Patricia B.; Moran, Diarmuid M.; Shell, Scott A.; Bacus, Sarah

    2015-05-15

    Safety pharmacology studies that evaluate new drug entities for potential cardiac liability remain a critical component of drug development. Current studies have shown that in vitro tests utilizing human induced pluripotent stem cell-derived cardiomyocytes (hiPS-CM) may be beneficial for preclinical risk evaluation. We recently demonstrated that an in vitro multi-parameter test panel assessing overall cardiac health and function could accurately reflect the associated clinical cardiotoxicity of 4 FDA-approved targeted oncology agents using hiPS-CM. The present studies expand upon this initial observation to assess whether this in vitro screen could detect cardiotoxicity across multiple drug classes with known clinical cardiac risks. Thus, 24 drugs were examined for their effect on both structural (viability, reactive oxygen species generation, lipid formation, troponin secretion) and functional (beating activity) endpoints in hiPS-CM. Using this screen, the cardiac-safe drugs showed no effects on any of the tests in our panel. However, 16 of 18 compounds with known clinical cardiac risk showed drug-induced changes in hiPS-CM by at least one method. Moreover, when taking into account the Cmax values, these 16 compounds could be further classified depending on whether the effects were structural, functional, or both. Overall, the most sensitive test assessed cardiac beating using the xCELLigence platform (88.9%) while the structural endpoints provided additional insight into the mechanism of cardiotoxicity for several drugs. These studies show that a multi-parameter approach examining both cardiac cell health and function in hiPS-CM provides a comprehensive and robust assessment that can aid in the determination of potential cardiac liability. - Highlights: • 24 drugs were tested for cardiac liability using an in vitro multi-parameter screen. • Changes in beating activity were the most sensitive in predicting cardiac risk. • Structural effects add in

  6. Working With the Wave Equation in Aeroacoustics: The Pleasures of Generalized Functions

    NASA Technical Reports Server (NTRS)

    Farassat, F.; Brentner, Kenneth S.; Dunn, mark H.

    2007-01-01

    The theme of this paper is the applications of generalized function (GF) theory to the wave equation in aeroacoustics. We start with a tutorial on GFs with particular emphasis on viewing functions as continuous linear functionals. We next define operations on GFs. The operation of interest to us in this paper is generalized differentiation. We give many applications of generalized differentiation, particularly for the wave equation. We discuss the use of GFs in finding Green s function and some subtleties that only GF theory can clarify without ambiguities. We show how the knowledge of the Green s function of an operator L in a given domain D can allow us to solve a whole range of problems with operator L for domains situated within D by the imbedding method. We will show how we can use the imbedding method to find the Kirchhoff formulas for stationary and moving surfaces with ease and elegance without the use of the four-dimensional Green s theorem, which is commonly done. Other subjects covered are why the derivatives in conservation laws should be viewed as generalized derivatives and what are the consequences of doing this. In particular we show how we can imbed a problem in a larger domain for the identical differential equation for which the Green s function is known. The primary purpose of this paper is to convince the readers that GF theory is absolutely essential in aeroacoustics because of its powerful operational properties. Furthermore, learning the subject and using it can be fun.

  7. Many-body Localization Transition in Rokhsar-Kivelson-type wave functions

    NASA Astrophysics Data System (ADS)

    Chen, Xiao; Yu, Xiongjie; Cho, Gil Young; Clark, Bryan; Fradkin, Eduardo

    We construct a family of many-body wave functions to study the many-body localization phase transition. The wave functions have a Rokhsar-Kivelson form, in which the weight for the configurations are chosen from the Gibbs weights of a classical spin glass model, known as the Random Energy Model, multiplied by a random sign structure to represent a highly excited state. These wave functions show a phase transition into an MBL phase. In addition, we see three regimes of entanglement scaling with subsystem size: scaling with entanglement corresponding to an infinite temperature thermal phase, constant scaling, and a sub-extensive scaling between these limits. Near the phase transition point, the fluctuations of the Renyi entropies are non-Gaussian. We find that Renyi entropies with different Renyi index transition into the MBL phase at different points and have different scaling behavior, suggesting a multifractal behavior. This work was supported in part by DMR-1064319 and DMR-1408713 (XC,GYC,EF) at the University of Illinois, PHY11-25915 at KITP (EF), DOE, SciDAC FG02-12ER46875 (BKC and XY), and the Brain Korea 21 PLUS Project of Korea Government (GYC).

  8. Emergence of complex and spinor wave functions in scale relativity. I. Nature of scale variables

    SciTech Connect

    Nottale, Laurent; Célérier, Marie-Noëlle

    2013-11-15

    One of the main results of scale relativity as regards the foundation of quantum mechanics is its explanation of the origin of the complex nature of the wave function. The scale relativity theory introduces an explicit dependence of physical quantities on scale variables, founding itself on the theorem according to which a continuous and non-differentiable space-time is fractal (i.e., scale-divergent). In the present paper, the nature of the scale variables and their relations to resolutions and differential elements are specified in the non-relativistic case (fractal space). We show that, owing to the scale-dependence which it induces, non-differentiability involves a fundamental two-valuedness of the mean derivatives. Since, in the scale relativity framework, the wave function is a manifestation of the velocity field of fractal space-time geodesics, the two-valuedness of velocities leads to write them in terms of complex numbers, and yields therefore the complex nature of the wave function, from which the usual expression of the Schrödinger equation can be derived.

  9. Systematic theoretical investigation of the zero-field splitting in Gd(III) complexes: Wave function and density functional approaches

    NASA Astrophysics Data System (ADS)

    Khan, Shehryar; Kubica-Misztal, Aleksandra; Kruk, Danuta; Kowalewski, Jozef; Odelius, Michael

    2015-01-01

    The zero-field splitting (ZFS) of the electronic ground state in paramagnetic ions is a sensitive probe of the variations in the electronic and molecular structure with an impact on fields ranging from fundamental physical chemistry to medical applications. A detailed analysis of the ZFS in a series of symmetric Gd(III) complexes is presented in order to establish the applicability and accuracy of computational methods using multiconfigurational complete-active-space self-consistent field wave functions and of density functional theory calculations. The various computational schemes are then applied to larger complexes Gd(III)DOTA(H2O)-, Gd(III)DTPA(H2O)2-, and Gd(III)(H2O)83+ in order to analyze how the theoretical results compare to experimentally derived parameters. In contrast to approximations based on density functional theory, the multiconfigurational methods produce results for the ZFS of Gd(III) complexes on the correct order of magnitude.

  10. Crustal thickness estimation in the Maule Region (Chile) from P-wave receiver function analysis

    NASA Astrophysics Data System (ADS)

    Dannowski, A.; Grevemeyer, I.; Thorwart, M. M.; Rabbel, W.; Flueh, E. R.

    2010-12-01

    A temporary passive seismic network of 31 broad-band stations was deployed in the region around Talca and Constitución between 35°S to 36°S latitude and 71°W to 72.5°W longitude. The network was operated between March and October 2008. Thus, we recorded data prior the magnitude Mw=8.8 earthquake of 27 February 2010 at a latitude of the major slip and surface uplift. The experiment was conducted to address fundamental questions on deformation processes, crustal and mantle structures, and fluid flow. We present first results of a teleseismic P receiver function study that covers the coastal region and reaches to the Andes. The aim is to determine the structure and thickness of the continental crust and constrain the state of hydration of the mantle wedge. The P-wave receiver function technique requires large teleseismic earthquakes from different distances and backazimuths. A few percent of the incident P-wave energy from a teleseismic event will be converted into S-wave (Ps) at significant and relatively sharp discontinuities beneath the station. A small converted S phase is produced that arrives at the station within the P wave coda directly after the direct P-wave. The converted Ps phase and their crustal multiples contain information about crustal properties, such as Moho depth and the crustal vp/vs ratio. We use teleseismic events with magnitudes mb > 5.5 at epicentral distances between 30° and 95° to examine P-to-S converted seismic phases. Our preliminary results provide new information about the thickness of the continental crust beneath the coastal region in Central Chile. At most of the stations we observed significant energy from P to S converted waves between 4 and 5 s after the direct P-wave within a positive phase interpreted as the Moho, occurring at 35 to 40 km. Thus, the great Maule earthquake of 27 February 2010 nucleated up-dip of the continental Moho and hence ruptured along a plate contact between subducted sediments and continental crust

  11. Acute effect of alcohol intake on sine-wave Cartesian and polar contrast sensitivity functions.

    PubMed

    Cavalcanti-Galdino, M K; Silva, J A da; Mendes, L C; Santos, N A da; Simas, M L B

    2014-04-01

    The aim of this study was to assess contrast sensitivity for angular frequency stimuli as well as for sine-wave gratings in adults under the effect of acute ingestion of alcohol. We measured the contrast sensitivity function (CSF) for gratings of 0.25, 1.25, 2.5, 4, 10, and 20 cycles per degree of visual angle (cpd) as well as for angular frequency stimuli of 1, 2, 4, 24, 48, and 96 cycles/360°. Twenty adults free of ocular diseases, with normal or corrected-to-normal visual acuity, and no history of alcoholism were enrolled in two experimental groups: 1) no alcohol intake (control group) and 2) alcohol ingestion (experimental group). The average concentration of alcohol in the experimental group was set to about 0.08%. We used a paradigm involving a forced-choice method. Maximum sensitivity to contrast for sine-wave gratings in the two groups occurred at 4 cpd sine-wave gratings and at 24 and 48 cycles/360° for angular frequency stimuli. Significant changes in contrast sensitivity were observed after alcohol intake compared with the control condition at spatial frequency of 4 cpd and 1, 24, and 48 cycles/360° for angular frequency stimuli. Alcohol intake seems to affect the processing of sine-wave gratings at maximum sensitivity and at the low and high frequency ends for angular frequency stimuli, both under photopic luminance conditions.

  12. Acute effect of alcohol intake on sine-wave Cartesian and polar contrast sensitivity functions

    PubMed Central

    Cavalcanti-Galdino, M.K.; da Silva, J.A.; Mendes, L.C.; dos Santos, N.A.; Simas, M.L.B.

    2014-01-01

    The aim of this study was to assess contrast sensitivity for angular frequency stimuli as well as for sine-wave gratings in adults under the effect of acute ingestion of alcohol. We measured the contrast sensitivity function (CSF) for gratings of 0.25, 1.25, 2.5, 4, 10, and 20 cycles per degree of visual angle (cpd) as well as for angular frequency stimuli of 1, 2, 4, 24, 48, and 96 cycles/360°. Twenty adults free of ocular diseases, with normal or corrected-to-normal visual acuity, and no history of alcoholism were enrolled in two experimental groups: 1) no alcohol intake (control group) and 2) alcohol ingestion (experimental group). The average concentration of alcohol in the experimental group was set to about 0.08%. We used a paradigm involving a forced-choice method. Maximum sensitivity to contrast for sine-wave gratings in the two groups occurred at 4 cpd sine-wave gratings and at 24 and 48 cycles/360° for angular frequency stimuli. Significant changes in contrast sensitivity were observed after alcohol intake compared with the control condition at spatial frequency of 4 cpd and 1, 24, and 48 cycles/360° for angular frequency stimuli. Alcohol intake seems to affect the processing of sine-wave gratings at maximum sensitivity and at the low and high frequency ends for angular frequency stimuli, both under photopic luminance conditions. PMID:24676473

  13. Acoustic wave propagation in continuous functionally graded plates: an extension of the Legendre polynomial approach.

    PubMed

    Lefebvre, J E; Zhang, V; Gazalet, J; Gryba, T; Sadaune, V

    2001-09-01

    The propagation of guided waves in continuous functionally graded plates is studied by using Legendre polynomials. Dispersion curves, and power and field profiles are easily obtained. Our computer program is validated by comparing our results against other calculations from the literature. Numerical results are also given for a graded semiconductor plate. It is felt that the present method could be of quite practical interest in waveguiding engineering, non-destructive testing of functionally graded materials (FGMs) to identify the best inspection strategies, or by means of a numerical inversion algorithm to determine through-thickness gradients in material parameters.

  14. Explicit Solution of Nonlinear ZK-BBM Wave Equation Using Exp-Function Method

    NASA Astrophysics Data System (ADS)

    Mahmoudi, J.; Tolou, N.; Khatami, I.; Barari, A.; Ganji, D. D.

    This study is devoted to studying the (2+1)-dimensional ZK-BBM (Zakharov-Kuznetsov-Benjamin-Bona-Mahony) wave equation in an analytical solution. The analysis is based on the implementation a new method, called Exp-function method. The obtained results from the proposed approximate solution have been verified with those obtained by the extended tanh method. It shows that the obtained results of these methods are the same; while Exp-function method, with the help of symbolic computation, provides a powerful mathematical tool for solving nonlinear partial differential equations of engineering problems in the terms of accuracy and efficiency.

  15. Structural and functional screening in human induced-pluripotent stem cell-derived cardiomyocytes accurately identifies cardiotoxicity of multiple drug types.

    PubMed

    Doherty, Kimberly R; Talbert, Dominique R; Trusk, Patricia B; Moran, Diarmuid M; Shell, Scott A; Bacus, Sarah

    2015-05-15

    Safety pharmacology studies that evaluate new drug entities for potential cardiac liability remain a critical component of drug development. Current studies have shown that in vitro tests utilizing human induced pluripotent stem cell-derived cardiomyocytes (hiPS-CM) may be beneficial for preclinical risk evaluation. We recently demonstrated that an in vitro multi-parameter test panel assessing overall cardiac health and function could accurately reflect the associated clinical cardiotoxicity of 4 FDA-approved targeted oncology agents using hiPS-CM. The present studies expand upon this initial observation to assess whether this in vitro screen could detect cardiotoxicity across multiple drug classes with known clinical cardiac risks. Thus, 24 drugs were examined for their effect on both structural (viability, reactive oxygen species generation, lipid formation, troponin secretion) and functional (beating activity) endpoints in hiPS-CM. Using this screen, the cardiac-safe drugs showed no effects on any of the tests in our panel. However, 16 of 18 compounds with known clinical cardiac risk showed drug-induced changes in hiPS-CM by at least one method. Moreover, when taking into account the Cmax values, these 16 compounds could be further classified depending on whether the effects were structural, functional, or both. Overall, the most sensitive test assessed cardiac beating using the xCELLigence platform (88.9%) while the structural endpoints provided additional insight into the mechanism of cardiotoxicity for several drugs. These studies show that a multi-parameter approach examining both cardiac cell health and function in hiPS-CM provides a comprehensive and robust assessment that can aid in the determination of potential cardiac liability.

  16. Fragment-based configuration interaction wave function to calculate environmental effect on excited states in proteins and solutions

    NASA Astrophysics Data System (ADS)

    Hasegawa, Jun-ya

    2013-05-01

    Solvatochromic effect in proteins and solutions was described by a configuration interaction singles (CIS) wave function with fragment-localized molecular orbitals. Coarse-grained analysis indicated that the CI wave function can be described by local excitations and charge-transfer (CT) excitations between the chromophore and the environment. We developed an atomic-orbital direct runcated CIS code and applied the excited states of retinal chromophore in bacteriorhodopsin and MeOH environments, and those of s-trans-acrolein in water. Number of excitation operators was significantly reduced by eliminating the CT excitations between the environmental fragments. The truncated CIS wave functions reproduced the original excitation energies very well.

  17. Model wave functions for the collective modes and the magnetoroton theory of the fractional quantum Hall effect.

    PubMed

    Yang, Bo; Hu, Zi-Xiang; Papić, Z; Haldane, F D M

    2012-06-22

    We construct model wave functions for the collective modes of fractional quantum Hall systems. The wave functions are expressed in terms of symmetric polynomials characterized by a root partition that defines a "squeezed" basis, and show excellent agreement with exact diagonalization results for finite systems. In the long wavelength limit, we prove that the model wave functions are identical to those predicted by the single-mode approximation, leading to intriguing interpretations of the collective modes from the perspective of the ground-state guiding-center metric.

  18. Must Kohn-Sham oscillator strengths be accurate at threshold?

    SciTech Connect

    Yang Zenghui; Burke, Kieron; Faassen, Meta van

    2009-09-21

    The exact ground-state Kohn-Sham (KS) potential for the helium atom is known from accurate wave function calculations of the ground-state density. The threshold for photoabsorption from this potential matches the physical system exactly. By carefully studying its absorption spectrum, we show the answer to the title question is no. To address this problem in detail, we generate a highly accurate simple fit of a two-electron spectrum near the threshold, and apply the method to both the experimental spectrum and that of the exact ground-state Kohn-Sham potential.

  19. Chronic effects of focused electrohydraulic shock waves on renal function and hypertension.

    PubMed

    Begun, F P; Knoll, C E; Gottlieb, M; Lawson, R K

    1991-03-01

    The chronic effects of focused electrohydraulic shock waves were studied in a minipig model. Fifteen animals underwent a unilateral nephrectomy and compensatory renal hypertrophy was allowed to take place over a minimum of six months. Baseline studies were then carried out consisting of 1) serum creatinine, blood urea nitrogen, and plasma renin levels 2) intra-arterial blood pressure measurement and 3) 3H-inulin clearance. Ten of the animals then underwent 8 shockwave treatments (2500 shocks per treatment), alternately to the upper and lower pole of the kidney, at two weeks intervals. A total of 20,000 shock waves were administered to each minipig over the four month period. The five control pigs underwent sham procedures. The renal function and blood pressure evaluations were then repeated. No significant decrease in renal function was noted in the experimental animals when compared to the controls. In addition, renin mediated hypertension was not observed despite the excessive number of total shock waves delivered to the kidney.

  20. Crustal structure of Nigeria and Southern Ghana, West Africa from P-wave receiver functions

    NASA Astrophysics Data System (ADS)

    Akpan, Ofonime; Nyblade, Andrew; Okereke, Chiedu; Oden, Michael; Emry, Erica; Julià, Jordi

    2016-04-01

    We report new estimates of crustal thickness (Moho depth), Poisson's ratio and shear-wave velocities for eleven broadband seismological stations in Nigeria and Ghana. Data used for this study came from teleseismic earthquakes recorded at epicentral distances between 30° and 95° and with moment magnitudes greater than or equal to 5.5. P-wave receiver functions were modeled using the Moho Ps arrival times, H-k stacking, and joint inversion of receiver functions and Rayleigh wave group velocities. The average crustal thickness of the stations in the Neoproterozoic basement complex of Nigeria is 36 km, and 23 km for the stations in the Cretaceous Benue Trough. The crustal structure of the Paleoproterozoic Birimian Terrain, and Neoproterozoic Dahomeyan Terrain and Togo Structural Unit in southern Ghana is similar, with an average Moho depth of 44 km. Poisson's ratios for all the stations range from 0.24 to 0.26, indicating a bulk felsic to intermediate crustal composition. The crustal structure of the basement complex in Nigeria is similar to the average crustal structure of Neoproterozoic terrains in other parts of Africa, but the two Neoproterozoic terrains in southern Ghana have a thicker crust with a thick mafic lower crust, ranging in thickness from 12 to 17 km. Both the thicker crust and thick mafic lower crustal section are consistent with many Precambrian suture zones, and thus we suggest that both features are relict from the collisional event during the formation of Gondwana.

  1. Time Reversal Mirrors and Cross Correlation Functions in Acoustic Wave Propagation

    NASA Astrophysics Data System (ADS)

    Fishman, Louis; Jonsson, B. Lars G.; de Hoop, Maarten V.

    2009-03-01

    In time reversal acoustics (TRA), a signal is recorded by an array of transducers, time reversed, and then retransmitted into the configuration. The retransmitted signal propagates back through the same medium and retrofocuses on the source that generated the signal. If the transducer array is a single, planar (flat) surface, then this configuration is referred to as a planar, one-sided, time reversal mirror (TRM). In signal processing, for example, in active-source seismic interferometry, the measurement of the wave field at two distinct receivers, generated by a common source, is considered. Cross correlating these two observations and integrating the result over the sources yield the cross correlation function (CCF). Adopting the TRM experiments as the basic starting point and identifying the kinematically correct correspondences, it is established that the associated CCF signal processing constructions follow in a specific, infinite recording time limit. This perspective also provides for a natural rationale for selecting the Green's function components in the TRM and CCF expressions. For a planar, one-sided, TRM experiment and the corresponding CCF signal processing construction, in a three-dimensional homogeneous medium, the exact expressions are explicitly calculated, and the connecting limiting relationship verified. Finally, the TRM and CCF results are understood in terms of the underlying, governing, two-way wave equation, its corresponding time reversal invariance (TRI) symmetry, and the absence of TRI symmetry in the associated one-way wave equations, highlighting the role played by the evanescent modal contributions.

  2. Transient neuronal coactivations embedded in globally propagating waves underlie resting-state functional connectivity.

    PubMed

    Matsui, Teppei; Murakami, Tomonari; Ohki, Kenichi

    2016-06-01

    Resting-state functional connectivity (FC), which measures the correlation of spontaneous hemodynamic signals (HemoS) between brain areas, is widely used to study brain networks noninvasively. It is commonly assumed that spatial patterns of HemoS-based FC (Hemo-FC) reflect large-scale dynamics of underlying neuronal activity. To date, studies of spontaneous neuronal activity cataloged heterogeneous types of events ranging from waves of activity spanning the entire neocortex to flash-like activations of a set of anatomically connected cortical areas. However, it remains unclear how these various types of large-scale dynamics are interrelated. More importantly, whether each type of large-scale dynamics contributes to Hemo-FC has not been explored. Here, we addressed these questions by simultaneously monitoring neuronal calcium signals (CaS) and HemoS in the entire neocortex of mice at high spatiotemporal resolution. We found a significant relationship between two seemingly different types of large-scale spontaneous neuronal activity-namely, global waves propagating across the neocortex and transient coactivations among cortical areas sharing high FC. Different sets of cortical areas, sharing high FC within each set, were coactivated at different timings of the propagating global waves, suggesting that spatial information of cortical network characterized by FC was embedded in the phase of the global waves. Furthermore, we confirmed that such transient coactivations in CaS were indeed converted into spatially similar coactivations in HemoS and were necessary to sustain the spatial structure of Hemo-FC. These results explain how global waves of spontaneous neuronal activity propagating across large-scale cortical network contribute to Hemo-FC in the resting state. PMID:27185944

  3. Transient neuronal coactivations embedded in globally propagating waves underlie resting-state functional connectivity

    PubMed Central

    Matsui, Teppei; Murakami, Tomonari; Ohki, Kenichi

    2016-01-01

    Resting-state functional connectivity (FC), which measures the correlation of spontaneous hemodynamic signals (HemoS) between brain areas, is widely used to study brain networks noninvasively. It is commonly assumed that spatial patterns of HemoS-based FC (Hemo-FC) reflect large-scale dynamics of underlying neuronal activity. To date, studies of spontaneous neuronal activity cataloged heterogeneous types of events ranging from waves of activity spanning the entire neocortex to flash-like activations of a set of anatomically connected cortical areas. However, it remains unclear how these various types of large-scale dynamics are interrelated. More importantly, whether each type of large-scale dynamics contributes to Hemo-FC has not been explored. Here, we addressed these questions by simultaneously monitoring neuronal calcium signals (CaS) and HemoS in the entire neocortex of mice at high spatiotemporal resolution. We found a significant relationship between two seemingly different types of large-scale spontaneous neuronal activity—namely, global waves propagating across the neocortex and transient coactivations among cortical areas sharing high FC. Different sets of cortical areas, sharing high FC within each set, were coactivated at different timings of the propagating global waves, suggesting that spatial information of cortical network characterized by FC was embedded in the phase of the global waves. Furthermore, we confirmed that such transient coactivations in CaS were indeed converted into spatially similar coactivations in HemoS and were necessary to sustain the spatial structure of Hemo-FC. These results explain how global waves of spontaneous neuronal activity propagating across large-scale cortical network contribute to Hemo-FC in the resting state. PMID:27185944

  4. Progress at the interface of wave-function and density-functional theories

    SciTech Connect

    Gidopoulos, Nikitas I.

    2011-04-15

    The Kohn-Sham (KS) potential of density-functional theory (DFT) emerges as the minimizing effective potential in a variational scheme that does not involve fixing the unknown single-electron density. Using Rayleigh Schroedinger (RS) perturbation theory (PT), we construct ab initio approximations for the energy difference, the minimization of which determines the KS potential directly - thereby bypassing DFT's traditional algorithm to search for the density that minimizes the total energy. From second-order RS PT, we obtain variationally stable energy differences to be minimized, solving the severe problem of variational collapse of orbital-dependent exchange-correlation functionals based on second-order RS PT.

  5. Lower solar chromosphere-corona transition region. II - Wave pressure effects for a specific form of the heating function

    NASA Technical Reports Server (NTRS)

    Woods, D. Tod; Holzer, Thomas E.; Macgregor, Keith B.

    1990-01-01

    Lower transition region models with a balance between mechanical heating and radiative losses are expanded to include wave pressure effects. The models are used to study the simple damping length form of the heating function. The results are compared to the results obtained by Woods et al. (1990) for solutions in the lower transition region. The results suggest that a mixture of fast-mode and slow-mode waves may provide the appropriate heating mechanism in the lower transition region, with the decline in effective vertical wave speed caused by the refraction and eventual total reflection of the fast-mode wave resulting from the decreasing atmospheric density.

  6. [Influence of the brain functional state evoked by spreading depression wave propagation on the recurrent waves properties].

    PubMed

    Roshchina, G Ia; Koroleva, V I; Davydov, V I

    2012-01-01

    EEG aftereffects of spreading depression waves were studied in waking rabbits in chronic experiments by spectral coherence analysis. Experiments were divided in two groups: early (from the first to the third-fourth experiments) and late (fifth-tenth experiments). During the early experimental series, unilateral persistent EEG changes consisting in an increase in the delta- and beta-band power with a simultaneous depression of the gamma-band activity were observed in the ipsilateral to SD hemisphere. In addition, interhemispheric coherence between symmetrical cortical points decreased. During the late experimental series, a generalized bilateral increase in the power of the delta and beta activity was demonstrated with a rise in coherence in the beta band. This generalized activity occurred cyclically and was distinct during a long period of time (2-3 hours) after propagation of a single SD wave. Such kind of cyclical activity blocked the propagation of subsequent SD waves in the neocortex of a waking rabbit and decreased the probability of recurrent wave origin up to a complete cessation of wave generation. Thus, a cortical SD wave provoked the appearance of synchronized beta oscillations in the EEG, which in turn actively influenced the properties of recurrent waves. PMID:23227733

  7. The wave function and minimum uncertainty function of the bound quadratic Hamiltonian system

    NASA Technical Reports Server (NTRS)

    Yeon, Kyu Hwang; Um, Chung IN; George, T. F.

    1994-01-01

    The bound quadratic Hamiltonian system is analyzed explicitly on the basis of quantum mechanics. We have derived the invariant quantity with an auxiliary equation as the classical equation of motion. With the use of this invariant it can be determined whether or not the system is bound. In bound system we have evaluated the exact eigenfunction and minimum uncertainty function through unitary transformation.

  8. The Hem protein mediates neuronal migration by inhibiting WAVE degradation and functions opposite of Abelson tyrosine kinase

    PubMed Central

    Zhu, Zengrong; Bhat, Krishna Moorthi

    2011-01-01

    In the nervous system, neurons form in different regions, then they migrate and occupy specific positions. We have previously shown that RP2/sib, a well-studied neuronal pair in the Drosophila ventral nerve cord (VNC), has a complex migration route. Here, we show that the Hem protein, via the WAVE complex, regulates migration of GMC-1 and its progeny RP2 neuron. In Hem or WAVE mutants, RP2 neuron either abnormally migrates, crossing the midline from one hemisegment to the contralateral hemisegment, or does not migrate at al and fail to send out its axon projection. We report that Hem regulates neuronal migration through stabilizing WAVE. Since Hem and WAVE normally form a complex, our data argues that in the absence of Hem, WAVE, which is presumably no longer in a complex, becomes susceptible to degradation. We also find that Abelson Tyrosine kinase affects RP2 migration in a similar manner as Hem and WAVE, and appears to operate via WAVE. However, while Abl negatively regulates the levels of WAVE, it regulates migration via regulating the activity of WAVE. Our results also show that during the degradation of WAVE, Hem function is opposite to that of and downstream of Abl. PMID:21726548

  9. Constraining the Lithospheric Structure of the Central Andes Using P- and S- wave Receiver Functions

    NASA Astrophysics Data System (ADS)

    Ryan, J. C.; Beck, S. L.; Zandt, G.; Wagner, L. S.; Minaya, E.; Tavera, H.

    2014-12-01

    The Central Andean Plateau (CAP) has elevations in excess of 3 km, and is part of the Andean Cordillera that resulted in part from shortening along the western edge of South America as it was compressed between the subducting Nazca plate and underthrusting Brazilian cratonic lithosphere. We calculated P- and S-wave receiver functions for the Central Andean Uplift and Geodynamics of High Topography (CAUGHT) temporary deployment of broadband seismometers in the Bolivian orocline (12°-20°S) region to investigate crustal thickness and lithospheric structure. Migration of the receiver functions is done using common conversion point (CCP) stacks through a 3D shear velocity model from ambient noise tomography (Ward et al., 2013). The P- and S-wave receiver functions provide similar estimates of the depth to Moho under the CAP. Crustal thicknesses include 60-65 km thick crust underneath the Bolivian Altiplano, crust that varies from ~70 km to ~50 km underneath the Eastern Cordillera and Interandean zone, and thins to 50 to 40 km crust in the Subandes and the edge of the foreland. The variable crustal thickness of the Eastern Cordillera and Interandean zone ranges from >70 km associated with the Los Frailes volcanic field at 19°-20°S to ~55 km beneath the 6 km peaks of the Cordillera Real at ~16°S. From our S-wave receiver functions, that have no multiples that can interfere with deeper structure, we also identify structures below the Moho. Along a SW-NE line that runs near La Paz where we have our highest station density, the S-wave CCP receiver-function stacks show a strong negative polarity arrival at a depth of ~120 km from the eastern edge of the Altiplano to the Subandean zone. We suggest this may be a good candidate for the base of the CAP lithosphere. In addition, above this depth the mantle is strongly layered, suggesting that there is not a simple high velocity mantle lithosphere associated with the continental lithosphere underthrusting the Andean orogen

  10. Benchmark Database on Isolated Small Peptides Containing an Aromatic Side Chain: Comparison Between Wave Function and Density Functional Theory Methods and Empirical Force Field

    SciTech Connect

    Valdes, Haydee; Pluhackova, Kristyna; Pitonak, Michal; Rezac, Jan; Hobza, Pavel

    2008-03-13

    A detailed quantum chemical study on five peptides (WG, WGG, FGG, GGF and GFA) containing the residues phenylalanyl (F), glycyl (G), tryptophyl (W) and alanyl (A)—where F and W are of aromatic character—is presented. When investigating isolated small peptides, the dispersion interaction is the dominant attractive force in the peptide backbone–aromatic side chain intramolecular interaction. Consequently, an accurate theoretical study of these systems requires the use of a methodology covering properly the London dispersion forces. For this reason we have assessed the performance of the MP2, SCS-MP2, MP3, TPSS-D, PBE-D, M06-2X, BH&H, TPSS, B3LYP, tight-binding DFT-D methods and ff99 empirical force field compared to CCSD(T)/complete basis set (CBS) limit benchmark data. All the DFT techniques with a ‘-D’ symbol have been augmented by empirical dispersion energy while the M06-2X functional was parameterized to cover the London dispersion energy. For the systems here studied we have concluded that the use of the ff99 force field is not recommended mainly due to problems concerning the assignment of reliable atomic charges. Tight-binding DFT-D is efficient as a screening tool providing reliable geometries. Among the DFT functionals, the M06-2X and TPSS-D show the best performance what is explained by the fact that both procedures cover the dispersion energy. The B3LYP and TPSS functionals—not covering this energy—fail systematically. Both, electronic energies and geometries obtained by means of the wave-function theory methods compare satisfactorily with the CCSD(T)/CBS benchmark data.

  11. Subspace accelerated inexact Newton method for large scale wave functions calculations in Density Functional Theory

    SciTech Connect

    Fattebert, J

    2008-07-29

    We describe an iterative algorithm to solve electronic structure problems in Density Functional Theory. The approach is presented as a Subspace Accelerated Inexact Newton (SAIN) solver for the non-linear Kohn-Sham equations. It is related to a class of iterative algorithms known as RMM-DIIS in the electronic structure community. The method is illustrated with examples of real applications using a finite difference discretization and multigrid preconditioning.

  12. Virial theorem for an inhomogeneous medium, boundary conditions for the wave functions, and stress tensor in quantum statistics.

    PubMed

    Bobrov, V B; Trigger, S A; van Heijst, G J F; Schram, P P J M

    2010-07-01

    On the basis of the stationary Schrödinger equation, the virial theorem in an inhomogeneous external field for the canonical ensemble is proved. It is shown that the difference in the form of virial theorem is conditioned by the value of the wave-function derivative on the surface of the volume, surrounding the system under consideration. The stress tensor in such a system is determined by the average values of the wave-function space derivatives.

  13. Virial theorem for an inhomogeneous medium, boundary conditions for the wave functions, and stress tensor in quantum statistics.

    PubMed

    Bobrov, V B; Trigger, S A; van Heijst, G J F; Schram, P P J M

    2010-07-01

    On the basis of the stationary Schrödinger equation, the virial theorem in an inhomogeneous external field for the canonical ensemble is proved. It is shown that the difference in the form of virial theorem is conditioned by the value of the wave-function derivative on the surface of the volume, surrounding the system under consideration. The stress tensor in such a system is determined by the average values of the wave-function space derivatives. PMID:20866550

  14. Role of the bound-state wave function in capture-loss rates: Slow proton in an electron gas

    SciTech Connect

    Alducin, M.; Nagy, I.

    2003-07-01

    Capture and loss rates for protons moving in an electron gas are calculated using many-body perturbation theory. The role of the form of the bound-state wave function for weakly bound states around the proton is analyzed. We find significant differences (up to a factor of 2 higher) in the values of Auger capture and loss rates when using Hulthen-type instead of hydrogenic wave functions. Its relevance in stopping power is briefly discussed.

  15. ATOMIC AND MOLECULAR PHYSICS: Calculation of Energy and Other Properties of Muonic Helium Atom Using Boundary Conditions of Wave Function

    NASA Astrophysics Data System (ADS)

    Rezaei, B.

    2010-09-01

    The properties of muonic helium atom (4He+2μ-e-) in ground state are considered. In this work, the energy and average distance between particles have been obtained using a wave function, which satisfies boundary conditions. It is shown that the obtained energy are very close to the values calculated by others. But the small differences of the expectation values of r2n are due to the incorporated boundary conditions in proposed wave function and are expected.

  16. Regularized quadratic cost-function for integrating wave-front gradient fields.

    PubMed

    Villa, Jesús; Rodríguez, Gustavo; Ivanov, Rumen; González, Efrén

    2016-05-15

    From the Bayesian regularization theory we derive a quadratic cost-function for integrating wave-front gradient fields. In the proposed cost-function, the term of conditional distribution uses a central-differences model to make the estimated function well consistent with the observed gradient field. As will be shown, the results obtained with the central-differences model are superior to the results obtained with the backward-differences model, commonly used in other integration techniques. As a regularization term we use an isotropic first-order differences Markov Random-Field model, which acts as a low-pass filter reducing the errors caused by the noise. We present simulated and real experiments of the proposal applied in the Foucault test, obtaining good results.

  17. P-wave receiver function study of crustal structure in Scandinavia

    NASA Astrophysics Data System (ADS)

    Makushkina, Anna; Thybo, Hans; Vinnik, Lev; Youssof, Mohammad

    2016-04-01

    In this study we present preliminary results on the structure of the continental crust in northern Scandinavia. The research area consists of three geologically different domains: the Archaean Domain in the north-east, the Palaeoproterozoic Svecofennian Domain in the east and the Caledonian Deformed Domain in the west (Gorbatschev and Bogdanova,1993). We present results based on data collected by 60 seismic stations during 2-4 years of deployment in the ScanArray experiment, which is an international collaboration between Scandinavian, German and British universities. We use the receiver function (RF) technique in the LQT ray-oriented coordinate system (Vinnik, 1977). Receiver function analysis has rather high vertical resolution of the depth to seismic discontinuities which cause transformation between P- and S-waves. The whole dataset is uniformly filtered and deconvolved records are stacked using appropriate moveout corrections. We have used events with a magnitude ≥ 5.5 Mw, with epicentral distances range from 30° to 95°. The technique allows us to constrain crustal structure and determine the Moho depth around stations by analyzing the PS converted phases generated at discontinuities in particular the Moho. We present preliminary interpretation of P-wave RF analysis in terms of the complex tectonic and geodynamic evolution of the Baltic Shield. Further studies will include joint P and S receiver function analysis of this area as well as investigations of the upper mantle. References: Vinnik L.P. (1977) Detection of waves converted from P to SV in the mantle. Phys. Earth planet. Inter. 15, 39-45 Gorbatschev R., Bogdanova, S. (1993) Frontiers in the Baltic Shield. Precambrian Res. 64, 3-21

  18. Interaction of a plane progressive sound wave with a functionally graded spherical shell.

    PubMed

    Hasheminejad, Seyyed M; Maleki, M

    2006-12-01

    An exact analysis is carried out to study interaction of a time-harmonic plane progressive sound field with a radially inhomogeneous thick-walled elastic isotropic spherical shell suspended in and filled with compressible ideal fluid mediums. Using the laminated approximation method, a modal state equation with variable coefficients is set up in terms of appropriate displacement and stress functions and their spherical harmonics. Taylor's expansion theorem is then employed to obtain the solution to the modal state equation ultimately leading to calculation of a global transfer matrix. Numerical example is given for a water-submerged/air-filled Aluminum/Zirconia elastic spherical sandwich shell containing a functionally graded interlayer and subjected to an incident progressive plane sound wave. The mechanical properties of the interlayer are assumed to vary smoothly and continuously across the thickness with the change of volume concentration of its constituents. The effect of incident wave frequency, thickness and compositional gradient of the interlayer on the form function amplitude and the average radiation force acting on the composite shell are examined. Limiting cases are considered and fair agreements with well-known solutions are established.

  19. Big bounce as the scattering of the wave function at the big crunch

    SciTech Connect

    Amemiya, Fumitoshi; Koike, Tatsuhiko

    2010-11-15

    A gauge-invariant quantum theory of the Friedmann-Robertson-Walker (FRW) universe with dust is studied in terms of the Ashtekar variables. We use the reduced phase space quantization which has following advantages: (i) fundamental variables are all gauge invariant, (ii) there exists a physical time evolution of gauge-invariant quantities, so that the problem of time is absent, and (iii) the reduced phase space can be quantized in the same manner as in ordinary quantum mechanics. In the FRW model, the dynamical components of the Ashtekar variables are given by a single quantity p and its conjugate momentum, where p is related to the scale factor a as a{proportional_to}{radical}(|p|) and its sign gives the orientation of triads. We solve a scattering problem in terms of ingoing and outgoing energy eigenstates. We show that the incident wave is reflected in rate 1/4 and transmitted in rate 3/4 at the classical singularity p=0. Analyzing the dynamics of a wave packet, we show that the classical initial singularity is replaced by a big bounce in quantum theory. A possible interpretation of the result is that the wave function of the universe has been in a superposition of states representing right-handed and left-handed systems before the big bounce.

  20. Effect of a functionally graded soft middle layer on Love waves propagating in layered piezoelectric systems.

    PubMed

    Ben Salah, Issam; Ben Amor, Morched; Ben Ghozlen, Mohamed Hédi

    2015-08-01

    Numerical examples for wave propagation in a three-layer structure have been investigated for both electrically open and shorted cases. The first order differential equations are solved by both methods ODE and Stiffness matrix. The solutions are used to study the effects of thickness and gradient coefficient of soft middle layer on the phase velocity and on the electromechanical coupling factor. We demonstrate that the electromechanical coupling factor is substantially increased when the equivalent thickness is in the order of the wavelength. The effects of gradient coefficients are plotted for the first mode when electrical and mechanical gradient variations are applied separately and altogether. The obtained deviations in comparison with the ungraded homogenous film are plotted with respect to the dimensionless wavenumber. The impact related to the gradient coefficient of the soft middle layer, on the mechanical displacement and the Poynting vector, is carried out. The numericals results are illustrated by a set of appropriate curves related to various profiles. The obtained results set guidelines not only for the design of high-performance surface acoustic wave (SAW) devices, but also for the measurement of material properties in a functionally graded piezoelectric layered system using Love waves.

  1. Seismic anisotropy indicators in Western Tibet: Shear wave splitting and receiver function analysis

    NASA Astrophysics Data System (ADS)

    Levin, Vadim; Roecker, Steven; Graham, Peter; Hosseini, Afsaneh

    2008-12-01

    Using recently collected data from western Tibet we find significant variation in the strength, vertical distribution and attributes of seismic wave speed anisotropy, constrained through a joint application of teleseismic shear wave splitting techniques and a study of P-S mode-converted waves (receiver functions). We find that the crust of Tibet is characterized by anisotropy on the order of 5%-15% concentrated in layers 10-20 km in thickness, and with relatively steep (30°-45° from the vertical) slow symmetry axes of anisotropy. These layers contribute no more than 0.3 s to the birefringence in teleseismic shear waves, significantly smaller than splitting in many of the observations, and much smaller than birefringence predicted by models developed through group inversions of shear-wave recordings. Consequently, we interpret models constrained with shear-wave observations in terms of structures in the upper mantle. Near the Altyn-Tagh fault our data favor a two-layer model, with the upper layer fast polarization approximately aligned with the strike of the fault. Near the Karakorum fault our data are well fit with a single layer of relatively modest (~ 0.5 s delay) anisotropy. Fast polarization in this layer is ~ 60°NE, similar to that of the lower layer in the model for the Altyn Tagh fault site. Assuming that layers of similar anisotropic properties at these two sites reflect a common cause, our finding favors a scenario where Indian lithosphere under-thrusts a significant fraction of the plateau. Data from a site at the southern edge of the Tarim basin appear to be inconsistent with a common model of seismic anisotropy distribution. We suspect that thick sediments underlying the site significantly distort observed waveforms. Our ability to resolve features of anisotropic structure in the crust and the upper mantle of western Tibet is limited by the small amount of data collected in a 6 month observing period. We stress the importance of future teleseismic

  2. Extracting elements of molecular structure from the all-particle wave function

    SciTech Connect

    Matyus, Edit; Reiher, Markus; Hutter, Juerg; Mueller-Herold, Ulrich

    2011-11-28

    Structural information is extracted from the all-particle (non-Born-Oppenheimer) wave function by calculating radial and angular densities derived from n-particle densities. As a result, one- and two-dimensional motifs of classical molecular structure can be recognized in quantum mechanics. Numerical examples are presented for three- (H{sup -}, Ps{sup -}, H{sub 2}{sup +}), four- (Ps{sub 2}, H{sub 2}), and five-particle (H{sub 2}D{sup +}) systems.

  3. Imaging dynamical chiral-symmetry breaking: pion wave function on the light front.

    PubMed

    Chang, Lei; Cloët, I C; Cobos-Martinez, J J; Roberts, C D; Schmidt, S M; Tandy, P C

    2013-03-29

    We project onto the light front the pion's Poincaré-covariant Bethe-Salpeter wave function obtained using two different approximations to the kernels of quantum chromodynamics' Dyson-Schwinger equations. At an hadronic scale, both computed results are concave and significantly broader than the asymptotic distribution amplitude, φ(π)(asy)(x)=6x(1-x); e.g., the integral of φ(π)(x)/φ(π)(asy)(x) is 1.8 using the simplest kernel and 1.5 with the more sophisticated kernel. Independent of the kernels, the emergent phenomenon of dynamical chiral-symmetry breaking is responsible for hardening the amplitude.

  4. Models of spontaneous wave function collapse: what they are, and how they can be tested

    NASA Astrophysics Data System (ADS)

    Bassi, Angelo

    2016-03-01

    There are few proposals, which explicitly allow for (experimentally testable) deviations from standard quantum theory. Collapse models are among the most-widely studied proposals of this kind. The Schrödinger equation is modified by including nonlinear and stochastic terms, which describe the collapse of the wave function in space. These spontaneous collapses are rare for microscopic systems, hence their quantum properties are left almost unaltered. On the other hand, collapses become more and more frequent, the larger the object, to the point that macroscopic superpositions are rapidly suppressed. The main features of collapse models will be reviewed. An update of the most promising experimental tests will be presented.

  5. Analytical solutions of electromagnetic waves in focusing and magnifying cylindrical hyperlenses: Green's function approach.

    PubMed

    Tapsanit, Piyawath; Yamashita, Masatsugu; Otani, Chiko

    2014-01-13

    The analytical solutions of the electromagnetic waves in the inhomogeneous cylindrical hyperlens (CH) comprising concentric cylindrical layers (CCLs) with multiple point sources located either outside the structure in the focusing process or inside the core in the magnifying process are obtained by means of Green's function analysis. The solutions are consistent with FDTD simulation in both processes. The sub-wavelength focal spot λ/16.26 from two point sources with wavelength 465 nm is demonstrated in the CH made by alternating silver and silica CCLs. Our solutions are expected to be the efficient tools for designing the sub-wavelength focusing and imaging cylindrical hyperlens.

  6. Spin transition in the fractional quantum Hall regime: Effect of the extent of the wave function

    NASA Astrophysics Data System (ADS)

    Vanovsky, V. V.; Khrapai, V. S.; Shashkin, A. A.; Pellegrini, V.; Sorba, L.; Biasiol, G.

    2013-02-01

    Using a magnetocapacitance technique, we determine the magnetic field of the spin transition, B*, at filling factor ν=2/3 in the two-dimensional electron system in GaAs/AlGaAs heterojunctions. The field B* is found to decrease appreciably as the wave function extent controlled by back gate voltage is increased. Our calculations show that the contributions to the shift of B* from the change of the Coulomb energy and the g factor change due to nonparabolicity are approximately the same. The observed relative shift of B* is described with no fitting parameters.

  7. Observations in Quantum Mechanics and the "COLLAPSE of the Wave FUNCTION"

    NASA Astrophysics Data System (ADS)

    Peierls, Rudolf

    The paper analyses the measurement process on the basis of the interpretation of the wave function, or more generally the density matrix, as describing our knowledge of the system observed. There has to be a division between the system, as described, and the observer, but usually there is wide flexibility in placing this division within the chain of correlations involved in the measurement. This chain must, in particular, involve three steps: (1) a correlation between the quantity to be observed and the apparatus, (2) and uncontrolled interaction which leads to the loss of information required by the uncertainty principle, and (3) the recognition of the result by the observer.

  8. Symmetric tensor decomposition description of fermionic many-body wave functions.

    PubMed

    Uemura, Wataru; Sugino, Osamu

    2012-12-21

    The configuration interaction (CI) is a versatile wave function theory for interacting fermions, but it involves an extremely long CI series. Using a symmetric tensor decomposition method, we convert the CI series into a compact and numerically tractable form. The converted series encompasses the Hartree-Fock state in the first term and rapidly converges to the full-CI state, as numerically tested by using small molecules. Provided that the length of the symmetric tensor decomposition CI series grows only moderately with the increasing complexity of the system, the new method will serve as one of the alternative variational methods to achieve full CI with enhanced practicability. PMID:23368456

  9. Effects of wave function modifications on calculated CF and CCl vibrational frequencies and infrared intensities of the dihaloethylenes

    NASA Astrophysics Data System (ADS)

    Ramos, Mozart N.; da Silva, João Bosco P.; Bruns, Roy E.

    1997-09-01

    The CF and CCl calculated stretching frequencies are shown to obey different factorial models. On average, Møller-Plesset 2 treatment lowers the CF stretching frequencies by 100 cm -1 whereas it only lowers the CCl ones by 37 cm -1. Diffuse functions have negligible effects on these CCl frequencies but lower the CF stretching values by 24 cm -1. However, inclusion of polarization functions in the basis set increases both the CF and CCl stretching frequencies by 90 cm -1. The use of Møller-Plesset 2 treatment also lowers the bending frequencies and the inclusion of polarization functions increases them, although these effects are smaller than those for the stretching frequencies. The stretching and bending mode fundamental intensities of these dihaloethylenes all follow very different factorial models. Low dimensional principal component projections are shown to provide accurate representations of the agreement of the calculated frequencies and intensities with the experimental values. Wave function modifications leading to more accurate characteristic frequency values appear to be relatively insensitive to the vibration's symmetry or the molecular environment of the characteristic CF or CCI groups.

  10. Wave-function inspired density functional applied to the H2/{{\\rm{H}}}_{2}^{+} challenge

    NASA Astrophysics Data System (ADS)

    Zhang, Igor Ying; Rinke, Patrick; Scheffler, Matthias

    2016-07-01

    We start from the Bethe–Goldstone equation (BGE) to derive a simple orbital-dependent correlation functional—BGE2—which terminates the BGE expansion at the second-order, but retains the self-consistent coupling of electron-pair correlations. We demonstrate that BGE2 is size consistent and one-electron ‘self-correlation’ free. The electron-pair correlation coupling ensures the correct H2 dissociation limit and gives a finite correlation energy for any system even if it has a no energy gap. BGE2 provides a good description of both H2 and {{{H}}}2+ dissociation, which is regarded as a great challenge in density functional theory (DFT). We illustrate the behavior of BGE2 analytically by considering H2 in a minimal basis. Our analysis shows that BGE2 captures essential features of the adiabatic connection path that current state-of-the-art DFT approximations do not.

  11. Accurate Detection of Adenylation Domain Functions in Nonribosomal Peptide Synthetases by an Enzyme-linked Immunosorbent Assay System Using Active Site-directed Probes for Adenylation Domains.

    PubMed

    Ishikawa, Fumihiro; Miyamoto, Kengo; Konno, Sho; Kasai, Shota; Kakeya, Hideaki

    2015-12-18

    A significant gap exists between protein engineering and enzymes used for the biosynthesis of natural products, largely because there is a paucity of strategies that rapidly detect active-site phenotypes of the enzymes with desired activities. Herein, we describe a proof-of-concept study of an enzyme-linked immunosorbent assay (ELISA) system for the adenylation (A) domains in nonribosomal peptide synthetases (NRPSs) using a combination of active site-directed probes coupled to a 5'-O-N-(aminoacyl)sulfamoyladenosine scaffold with a biotin functionality that immobilizes probe molecules onto a streptavidin-coated solid support. The recombinant NRPSs have a C-terminal His-tag motif that is targeted by an anti-6×His mouse antibody as the primary antibody and a horseradish peroxidase-linked goat antimouse antibody as the secondary antibody. These probes can selectively capture the cognate A domains by ligand-directed targeting. In addition, the ELISA technique detected A domains in the crude cell-free homogenates from the Escherichia coli expression systems. When coupled with a chromogenic substrate, the antibody-based ELISA technique can visualize probe-protein binding interactions, which provides accurate readouts of the A-domain functions in NRPS enzymes. To assess the ELISA-based engineering of the A domains of NRPSs, we reprogramed 2,3-dihydroxybenzoic acid (DHB)-activating enzyme EntE toward salicylic acid (Sal)-activating enzymes and investigated a correlation between binding properties for probe molecules and enzyme catalysts. We generated a mutant of EntE that displayed negligible loss in the kcat/Km value with the noncognate substrate Sal and a corresponding 48-fold decrease in the kcat/Km value with the cognate substrate DHB. The resulting 26-fold switch in substrate specificity was achieved by the replacement of a Ser residue in the active site of EntE with a Cys toward the nonribosomal codes of Sal-activating enzymes. Bringing a laboratory ELISA technique

  12. Effect of extracorporeal shock wave therapy on the shoulder joint functional status of patients with calcific tendinitis

    PubMed Central

    Kim, Eun-Kyung; Kwak, Kwang-Il

    2016-01-01

    [Purpose] This study aimed to analyze the effect of extracorporeal shock wave therapy on the shoulder function of patients with calcific tendinitis through a 12-week follow-up. [Subjects and Methods] A total of 34 patients with calcific tendinitis participated in this study. In the extracorporeal shock wave therapy group, 18 patients received 6-week extracorporeal shock wave therapy and 12-week follow-up. The Constant-Murley scale was used to evaluate shoulder joint function. [Results] Analysis of variance showed a significant difference between the measurement periods. The independent t-test showed significant differences between the groups at 2, 6, and 12 weeks. [Conclusion] Extracorporeal shock wave therapy can be an effective treatment method for calcific tendinitis that affects patients’ shoulder function. PMID:27799684

  13. Manipulation and visualization of two-dimensional phase distribution of vibrational wave functions in solid parahydrogen crystal

    NASA Astrophysics Data System (ADS)

    Katsuki, Hiroyuki; Ohmori, Kenzo; Horie, Toru; Yanagi, Hisao; Ohmori, Kenji

    2015-09-01

    Solid parahydrogen, which is known to have an exceptionally long vibrational coherence lifetime as a molecular solid, offers an ideal testbed to perform coherent control experiments in the condensed phase. Here we demonstrate the spatial manipulation and visualization of the relative phase of vibrational wave functions in solid parahydrogen. Spatial distribution of vibrational excitation is generated by femtosecond impulsive Raman excitation. It is shown that the imprinted initial phase can be manipulated by wave-front modulation of the excitation laser pulses with a spatial light modulator. An interferometric measurement is used to convert the spatial phase distribution of the vibrational wave functions to the amplitude distribution. We have confirmed that the spatial profile of the scattered anti-Stokes pulse reveals the spatial phase distribution of the wave functions. The read-and-write scheme demonstrated in this experiment is applicable to a broad range of Raman memory systems accessible by Λ -type transitions.

  14. DNA--a molecule in search of additional functions: recipient of pool wave emissions? A hypothesis.

    PubMed

    Doerfler, Walter

    2010-09-01

    Almost the entire nucleotide sequence of human DNA is functionally unaccounted for, although large parts of the human genome are transcribed. The genes, as defined by current molecular biology, comprise about 1.5-2% of the DNA molecule. It is proposed that DNA encodes additional, hitherto unrecognized functions. In this discussion, the total information inside and outside the universe we live in is termed the pool or the sum total, known or unknown, of all laws, matter, energy, concepts and events. In a hypothetical model, a Gedankenexperiment, it is suggested that the total of all information emits pool waves of an unknown physical nature. They could be related to black energy or have completely different qualities. The designation pool waves should not imply any similarity to electromagnetism. Further, DNA is suggested to have the capability of interacting with the pool waves and thus permit humans - to some partly genetically determined and yet very limited extent - to perceive information from the pool. Pool emissions might be one of the forces that have been instrumental in and are still driving evolution from simple oligonucleotides to DNA with ever more complex recipient capacities. It will be a major challenge for researchers in the field to unravel these and less hypothetical undetected coding principles in DNA. It is uncertain whether the current trend to search the available DNA sequences with ever more refined computer technology on the basis of our present understanding of biology will detect unknown coding systems. For molecular medicine, research into the genetics of the most common human diseases could profit from the elucidation of presently still ephemeral codes in human DNA. Young scientists with a proven record of original research deserve support for the pursuit of unconventional ideas. This concept of granting priorities will be of the utmost importance in advancing the field beyond current concepts in molecular biology.

  15. System and Method for Measuring the Transfer Function of a Guided Wave Device

    NASA Technical Reports Server (NTRS)

    Froggatt, Mark E. (Inventor); Erdogan, Turan (Inventor)

    2002-01-01

    A method/system are provided for measuring the NxN scalar transfer function elements for an N-port guided wave device. Optical energy of a selected wavelength is generated at a source and directed along N reference optical paths having N reference path lengths. Each reference optical path terminates in one of N detectors such that N reference signals are produced at the N detectors. The reference signals are indicative of amplitude, phase and frequency of the optical energy carried along the N reference optical paths. The optical energy from the source is also directed to the N-ports of the guided wave device and then on to each of the N detectors such that N measurement optical paths are defined between the source and each of the N detectors. A portion of the optical energy is modified in terms of at least one of the amplitude and phase to produce N modified signals at each of the N detectors. At each of the N detectors, each of the N modified signals is combined with a corresponding one of the N reference signals to produce corresponding N combined signals at each of the N detectors. A total of N(sup 2) measurement signals are generated by the N detectors. Each of the N(sup 2) measurement signals is sampled at a wave number increment (Delta)k so that N(sup 2) sampled signals are produced. The NxN transfer function elements are generated using the N(sup 2) sampled signals. Reference and measurement path length constraints are defined such that the N combined signals at each of the N detectors are spatially separated from one another in the time domain.

  16. Determining Green's Functions for Coupled Elastic Waves and Electromagnetic Fields in a Homogeneous Porous Medium

    NASA Astrophysics Data System (ADS)

    Slob, E. C.; Grobbe, N.

    2014-12-01

    The theory of coupled elastic waves and electromagnetic fields in porous media exists for two decades. Several modeling codes have been developed and some field work has been carried out with mixed success. Modeling the so-called electroseismic and seismo-electromagnetic wavefields is tricky because of the strong elastic fields generated by mechanical sources and strong electromagnetic fields generated by electromagnetic sources, while the coupled fields have relatively small amplitudes. A second difficulty is the fact that the elastic field is essentially a wavefield, while the electromagnetic field is a diffusive field. The slow P-wave is usually also a diffusive field depending on the frequency bandwidth of the data. On the other hand, for porous soils and rocks, laboratory measurements have been carried out to experimentally validate the current theoretical model and to some extent this has been successful. To be able to understand measured data it is crucially important that we have good control on the accuracy of modeled data. Today we don't have this control, which makes it hard to judge the quality of the modeled data and trust the experimental validation of the theory. It is therefore important that exact solutions are found to validate modeling codes in simple configurations. These modeling codes can then numerically validate the theory by matching the results obtained in laboratory or field experiments. The simplest configuration is the homogeneous space and we show exact solutions for the governing equations for point sources and point receivers. These Green's functions are obtained for any type of point source and any type of receiver. We reduce the coupled equations to two scalar equations for the electric field and the particle velocity vectors. Solutions for longitudinal and transverse waves are obtained separately and these are combined to obtain the Green's functions for the electric field and the particle velocity, from which the solutions for

  17. On Rayleigh wave in half-space: an asymptotic approach to study the Rayleigh function and its relation to the Rayleigh wave

    NASA Astrophysics Data System (ADS)

    Liu, Tianshi; Feng, Xi; Zhang, Haiming

    2016-08-01

    To obtain the synthetic seismogram using the Cagniard-de Hoop method, one needs to calculate the integral over slowness. When the source is shallow and the slowness is near the zero of the Rayleigh function, the integrand behaves like a sharp pulse. In this study, we attempt to study this pulse with an asymptotic approach, and conclude that the Rayleigh wave in the time domain originates from this pulse in the slowness domain. We therefore offer an explanation of the excitation of the Rayleigh wave in a mathematical point of view. In addition, we propose a method to improve the efficiency of the numerical quadrature in the calculation of the synthetic seismogram.

  18. Photon distribution amplitudes and light-cone wave functions in chiral quark models

    SciTech Connect

    Dorokhov, Alexander E.; Broniowski, Wojciech; Ruiz Arriola, Enrique

    2006-09-01

    The leading- and higher-twist distribution amplitudes and light-cone wave functions of real and virtual photons are analyzed in chiral quark models. The calculations are performed in the nonlocal quark model based on the instanton picture of the QCD vacuum, as well as in the spectral quark model and the Nambu-Jona-Lasinio model with the Pauli-Villars regulator, which both treat interaction of quarks with external fields locally. We find that in all considered models the leading-twist distribution amplitudes of the real photon defined at the quark-model momentum scale are constant or remarkably close to the constant in the x variable, thus are far from the asymptotic limit form. The QCD evolution to higher momentum scales is necessary and we carry it out at the leading order of the perturbative theory for the leading-twist amplitudes. We provide estimates for the magnetic susceptibility of the quark condensate {chi}{sub m} and the coupling f{sub 3{gamma}}, which in the nonlocal model turn out to be close to the estimates from QCD sum rules. We find the higher-twist distribution amplitudes at the quark model scale and compare them to the Wandzura-Wilczek estimates. In addition, in the spectral model we evaluate the distribution amplitudes and light-cone wave functions of the {rho}-meson.

  19. Ergodicity breaking and wave-function statistics in disordered interacting systems

    SciTech Connect

    De Luca, Andrea

    2014-08-20

    We present the study of the structure of many-body eigenfunctions in a one-dimensional disordered spin chain. We discuss the choice of an appropriate basis in the Hilbert space, where the problem can be seen as an Anderson model defined on a high-dimensional non-trivial graph, determined by the many-body Hamiltonian. The comparison with the usual behavior of wave-functions in finite dimensional Anderson localization allows us to put in light the main differences of the many-body case. At high disorder, the typical eigenfunctions do not seem to localize though they occupy a infinitesimal portion of the Hilbert space in the thermodynamic limit. We perform a detailed analysis of the distribution of the wave-function coefficients and their peculiar scaling in the small and large disorder phase. We propose a criterion to identify the position of the transition by looking at the long tails of these distributions. The results coming from exact diagonalization show signs of breaking of ergodicity when the disorder reaches a critical value that agrees with the estimation of the many-body localization transition in the same model.

  20. New constraints on D-state contributions to the trinucleon wave functions

    NASA Astrophysics Data System (ADS)

    Vuaridel, B.; Grüebler, W.; König, V.; Elsener, K.; Schmelzbach, P. A.; Bittcher, M.; Singy, D.; Borbély, I.; Bruno, M.; Cannata, F.; D'agostino, M.

    1989-07-01

    Cross-section and polarization data of the 4He(d, 3He) 3H reaction measured at 5 energies have been analysed. The vertex constants for the neutron transfer Gn, the proton transfer Gp and the asymptotic normalization constant Cs2, for the S-state of the 3H wave function have been determined. New constraints on the D- to S-state asymptotic normalization ratio ηt, and η3He for the triton and 3He wave functions are obtained from the tensor analyzing powers. The method of the analytic extrapolation in the angular variable to the transfer poles was used. Implications of this method and its application are discussed. Criteria for the reliability of the results are presented. The result of the analysis is Cs2 = 2.95 ±0.15, ηt = 0.050 ± 0.006 and η3He = 0.035 ± 0.006. The ratio ηt/ η3He shows a significant deviation from unity suggesting a substantial isospin breaking effect.

  1. Niels Bohr on the wave function and the classical/quantum divide

    NASA Astrophysics Data System (ADS)

    Zinkernagel, Henrik

    2016-02-01

    It is well known that Niels Bohr insisted on the necessity of classical concepts in the account of quantum phenomena. But there is little consensus concerning his reasons, and what he exactly meant by this. In this paper, I re-examine Bohr's interpretation of quantum mechanics, and argue that the necessity of the classical can be seen as part of his response to the measurement problem. More generally, I attempt to clarify Bohr's view on the classical/quantum divide, arguing that the relation between the two theories is that of mutual dependence. An important element in this clarification consists in distinguishing Bohr's idea of the wave function as symbolic from both a purely epistemic and an ontological interpretation. Together with new evidence concerning Bohr's conception of the wave function collapse, this sets his interpretation apart from both standard versions of the Copenhagen interpretation, and from some of the reconstructions of his view found in the literature. I conclude with a few remarks on how Bohr's ideas make much sense also when modern developments in quantum gravity and early universe cosmology are taken into account.

  2. Wavelet approximation of correlated wave functions. II. Hyperbolic wavelets and adaptive approximation schemes

    NASA Astrophysics Data System (ADS)

    Luo, Hongjun; Kolb, Dietmar; Flad, Heinz-Jurgen; Hackbusch, Wolfgang; Koprucki, Thomas

    2002-08-01

    We have studied various aspects concerning the use of hyperbolic wavelets and adaptive approximation schemes for wavelet expansions of correlated wave functions. In order to analyze the consequences of reduced regularity of the wave function at the electron-electron cusp, we first considered a realistic exactly solvable many-particle model in one dimension. Convergence rates of wavelet expansions, with respect to L2 and H1 norms and the energy, were established for this model. We compare the performance of hyperbolic wavelets and their extensions through adaptive refinement in the cusp region, to a fully adaptive treatment based on the energy contribution of individual wavelets. Although hyperbolic wavelets show an inferior convergence behavior, they can be easily refined in the cusp region yielding an optimal convergence rate for the energy. Preliminary results for the helium atom are presented, which demonstrate the transferability of our observations to more realistic systems. We propose a contraction scheme for wavelets in the cusp region, which reduces the number of degrees of freedom and yields a favorable cost to benefit ratio for the evaluation of matrix elements.

  3. Crustal Structure of Iraq from Receiver Functions and Surface Wave Dispersion

    SciTech Connect

    Gok, R; Mahdi, H; Al-Shukri, H; Rodgers, A J

    2006-08-31

    We report the crustal structure of Iraq, located in the northeastern Arabian plate, estimated by joint inversion of P-wave receiver functions and surface wave group velocity dispersion. Receiver functions were computed from teleseismic recordings at two temporary broadband seismic stations in Mosul (MSL) and Baghdad (BHD), separated by approximately 360 km. Group velocity dispersion curves at the sites were derived from continental-scale tomography of Pasyanos (2006). The inversion results show that the crustal thicknesses are 39 km at MSL and 43 km at BHD. Both sites reveal low velocity surface layers consistent with sedimentary thickness of about 3 km at station MSL and 7 km at BHD, agreeing well with the existing models. Ignoring the sediments, the crustal velocities and thicknesses are remarkably similar between the two stations, suggesting that the crustal structure of the proto-Arabian Platform in northern Iraq was uniform before subsidence and deposition of the sediments in the Cenozoic. Deeper low velocity sediments at BHD are expected to result in higher ground motions for earthquakes.

  4. Magnetically-tunable spin-selective positioning of wave functions in asymmetric semiconductor quantum structures

    NASA Astrophysics Data System (ADS)

    Lee, S.; Titova, L. V.; Furdyna, Jacek K.; Dobrowolska, M.

    2000-03-01

    It has been recently reported that the properties of self-organized CdSe quantum dots (QDs) on ZnSe change significantly when they are grown on ZnMnSe spacers separating CdSe form ZnSe.[1] To explore this effect futher, we have prepared a series of samples by depositing one monolayer (ML) of CdSe on ZnMnSe spacer layers of different thickness and different Mn concentration. The system is then capped with ZnSe. The band structure for this geometry results in an asymmetric quantum structure, where the 1 ML thick CdSe acts as a "well" between barriers comprised of ZnSe on side, and ZnMnSe on the other. When a magnetic field is applied, the Zeeman splitting of the band edges in ZnMnSe spacer moves the position of the wave function toward or away from the spacer, depending on spin orientation. Such spin-selective repositioning of the wave functions is fully confirmed by magnetic field dependence of ground state exciton transitions observed in PL. This work was supported by NSF Grant DMR 9705064. [1]C.S. Kim et.al., 9th International conference on II-VI compounds, Kyoto, Nov. 1-5, 1999.

  5. The relations among Shannon information entropy, quantum discord, concurrence and localization properties of one-dimensional single-electron wave functions

    NASA Astrophysics Data System (ADS)

    Gong, Longyan; Zheng, Yongcui; Wang, Haihong; Cheng, Weiwen; Zhao, Shengmei

    2014-09-01

    Shannon information entropy (SE), concurrence (CC), quantum discord (QD) and localization properties for various one-dimensional one-electron wave functions are intensively studied, respectively. They include Gaussian functions, power-law functions, and functions in the Anderson model and the Harper ones. For all these wave functions, we find that SE, CC and QD increase as the localization length of a wave function increases, respectively. There are linear or quadratic relationships between two of them. Therefore, we can confirm for the analyzed models that SE, CC and QD are statistically equivalent quantities to reflect the localization properties of wave functions though they are different measures of quantum information.

  6. Retrieval of Green's functions of elastic waves from thermal fluctuations of fluid-solid systems.

    PubMed

    Godin, Oleg A

    2009-04-01

    Fluctuation-dissipation and flow reversal theorems are used to study long-range correlation of thermal phonons in a stationary heterogeneous mechanical system comprised of arbitrary inhomogeneous fluid flow and anisotropic solid. At thermal equilibrium, with an appropriate choice of physical observables to characterize thermal fluctuations within the fluid and within the solid, the general integral expression for the two-point correlation function of the fluctuations reduces to a linear combination of deterministic Green's functions, which describe wave propagation in opposite directions between the two points. It is demonstrated that the cross-correlation of thermal noise contains as much information about the environment as can be obtained in active reciprocal transmission experiments with transceivers placed at the two points. These findings suggest a possible application of ambient noise cross-correlation to passive acoustic characterization of inhomogeneous flows in fluid-solid systems in laboratory and geophysical settings.

  7. Gutzwiller wave function for finite systems: superconductivity in the Hubbard model

    NASA Astrophysics Data System (ADS)

    Tomski, Andrzej; Kaczmarczyk, Jan

    2016-05-01

    We study the superconducting phase of the Hubbard model using the Gutzwiller variational wave function (GWF) and the recently proposed diagrammatic expansion technique (DE-GWF). The DE-GWF method works on the level of the full GWF and in the thermodynamic limit. Here, we consider a finite-size system to study the accuracy of the results as a function of the system size (which is practically unrestricted). We show that the finite-size scaling used, e.g. in the variational Monte Carlo method can lead to significant, uncontrolled errors. The presented research is the first step towards applying the DE-GWF method in studies of inhomogeneous situations, including systems with impurities, defects, inhomogeneous phases, or disorder.

  8. Gutzwiller wave function for finite systems: superconductivity in the Hubbard model.

    PubMed

    Tomski, Andrzej; Kaczmarczyk, Jan

    2016-05-01

    We study the superconducting phase of the Hubbard model using the Gutzwiller variational wave function (GWF) and the recently proposed diagrammatic expansion technique (DE-GWF). The DE-GWF method works on the level of the full GWF and in the thermodynamic limit. Here, we consider a finite-size system to study the accuracy of the results as a function of the system size (which is practically unrestricted). We show that the finite-size scaling used, e.g. in the variational Monte Carlo method can lead to significant, uncontrolled errors. The presented research is the first step towards applying the DE-GWF method in studies of inhomogeneous situations, including systems with impurities, defects, inhomogeneous phases, or disorder.

  9. Systematic theoretical investigation of the zero-field splitting in Gd(III) complexes: Wave function and density functional approaches

    SciTech Connect

    Khan, Shehryar Odelius, Michael; Kubica-Misztal, Aleksandra; Kruk, Danuta; Kowalewski, Jozef

    2015-01-21

    The zero-field splitting (ZFS) of the electronic ground state in paramagnetic ions is a sensitive probe of the variations in the electronic and molecular structure with an impact on fields ranging from fundamental physical chemistry to medical applications. A detailed analysis of the ZFS in a series of symmetric Gd(III) complexes is presented in order to establish the applicability and accuracy of computational methods using multiconfigurational complete-active-space self-consistent field wave functions and of density functional theory calculations. The various computational schemes are then applied to larger complexes Gd(III)DOTA(H{sub 2}O){sup −}, Gd(III)DTPA(H{sub 2}O){sup 2−}, and Gd(III)(H{sub 2}O){sub 8}{sup 3+} in order to analyze how the theoretical results compare to experimentally derived parameters. In contrast to approximations based on density functional theory, the multiconfigurational methods produce results for the ZFS of Gd(III) complexes on the correct order of magnitude.

  10. Spectrum, radial wave functions, and hyperfine splittings of the Rydberg states in heavy alkali-metal atoms

    NASA Astrophysics Data System (ADS)

    Sanayei, Ali; Schopohl, Nils

    2016-07-01

    We present numerically accurate calculations of the bound-state spectrum of the highly excited valence electron in the heavy alkali-metal atoms solving the radial Schrödinger eigenvalue problem with a modern spectral collocation method that applies also for a large principal quantum number n ≫1 . As an effective single-particle potential we favor the reputable potential of Marinescu et al. [Phys. Rev. A 49, 982 (1994)], 10.1103/PhysRevA.49.982. Recent quasiclassical calculations of the quantum defect of the valence electron agree for orbital angular momentum l =0 ,1 ,2 ,... overall remarkably well with the results of the numerical calculations, but for the Rydberg states of rubidium and also cesium with l =3 this agreement is less fair. The reason for this anomaly is that in rubidium and cesium the potential acquires for l =3 deep inside the ionic core a second classical region, thus invalidating a standard Wentzel-Kramers-Brillouin (WKB) calculation with two widely spaced turning points. Comparing then our numerical solutions of the radial Schrödinger eigenvalue problem with the uniform analytic WKB approximation of Langer constructed around the remote turning point rn,j ,l (" close=")n -δ0)">+ we observe everywhere a remarkable agreement, apart from a tiny region around the inner turning point rn,j ,l (-). For s states the centrifugal barrier is absent and no inner turning point exists: rn,j ,0 (-)=0 . With the help of an ansatz proposed by Fock we obtain for the s states a second uniform analytic approximation to the radial wave function complementary to the WKB approximation of Langer, which is exact for r →0+ . From the patching condition, that is, for l =0 the Langer and Fock solutions should agree in the intermediate region 0 wave function at r =0 is analytically found, thus validating the Fermi-Segrè formula

  11. Ambient noise recovery of surface wave Green's functions: Application at Hawaiian volcanoes

    NASA Astrophysics Data System (ADS)

    Ballmer, S.; Wolfe, C. J.; Okubo, P.; Haney, M. M.; Thurber, C. H.

    2010-12-01

    Hazard assessment of Hawaiian volcanoes critically depends on the understanding of their evolution and dynamics. Previous studies suggest that ambient seismic noise analyses may aid in volcano research and monitoring. Green’s functions derived from ambient noise have been used to perform tomography of the shallow structures (< 5 km depth) at other volcanoes [1, 2]. Moreover, these Green’s functions have been used to monitor very small shallow velocity perturbations prior to eruptions [3]. This promising technique, however, has not yet been applied to any Hawaiian volcano. Here, we examine data from the USGS Hawaii Volcano Observatory short-period seismic network to assess the potential of such ambient noise analyses to constrain spatial velocity heterogeneity and temporal perturbations at Kilauea and Mauna Loa volcanoes. We have obtained continuous seismic data from May 2007 through April 2008. This time period includes two important volcanic events. 1) The Father’s Day dike intrusion into Kilauea’s east rift zone that occurred on June 17, 2007. 2) The Kilauea summit eruption of March 19, 2008 and the high summit activity (that includes high tremor levels) that has since followed. The success of any noise study of temporal velocity perturbations will depend critically on whether stable Green’s functions can be recovered. However, for applications at Hawaii it is possible that during some time frames high volcanic tremor levels may distort ambient noise records and hence limit the results. Using the technical approach described in [2], we plan to examine numerous station pairs to determine the times when stable Green’s functions can be extracted from noise (0.1-1 Hz) that is typically made up of Rayleigh waves created by wind-generated ocean waves. As a first step, we investigate the period around the 2007 dike intrusion to evaluate the applicability of noise interferometry to Kilauea volcano. [1] Brenguier, F., N. M. Shapiro, M. Campillo, A. Nercessian

  12. Compact two-electron wave function for bond dissociation and Van der Waals interactions: A natural amplitude assessment

    SciTech Connect

    Giesbertz, Klaas J. H.; Leeuwen, Robert van

    2014-05-14

    Electron correlations in molecules can be divided in short range dynamical correlations, long range Van der Waals type interactions, and near degeneracy static correlations. In this work, we analyze for a one-dimensional model of a two-electron system how these three types of correlations can be incorporated in a simple wave function of restricted functional form consisting of an orbital product multiplied by a single correlation function f (r{sub 12}) depending on the interelectronic distance r{sub 12}. Since the three types of correlations mentioned lead to different signatures in terms of the natural orbital (NO) amplitudes in two-electron systems, we make an analysis of the wave function in terms of the NO amplitudes for a model system of a diatomic molecule. In our numerical implementation, we fully optimize the orbitals and the correlation function on a spatial grid without restrictions on their functional form. Due to this particular form of the wave function, we can prove that none of the amplitudes vanishes and moreover that it displays a distinct sign pattern and a series of avoided crossings as a function of the bond distance in agreement with the exact solution. This shows that the wave function ansatz correctly incorporates the long range Van der Waals interactions. We further show that the approximate wave function gives an excellent binding curve and is able to describe static correlations. We show that in order to do this the correlation function f (r{sub 12}) needs to diverge for large r{sub 12} at large internuclear distances while for shorter bond distances it increases as a function of r{sub 12} to a maximum value after which it decays exponentially. We further give a physical interpretation of this behavior.

  13. Two-state model based on the block-localized wave function method

    NASA Astrophysics Data System (ADS)

    Mo, Yirong

    2007-06-01

    The block-localized wave function (BLW) method is a variant of ab initio valence bond method but retains the efficiency of molecular orbital methods. It can derive the wave function for a diabatic (resonance) state self-consistently and is available at the Hartree-Fock (HF) and density functional theory (DFT) levels. In this work we present a two-state model based on the BLW method. Although numerous empirical and semiempirical two-state models, such as the Marcus-Hush two-state model, have been proposed to describe a chemical reaction process, the advantage of this BLW-based two-state model is that no empirical parameter is required. Important quantities such as the electronic coupling energy, structural weights of two diabatic states, and excitation energy can be uniquely derived from the energies of two diabatic states and the adiabatic state at the same HF or DFT level. Two simple examples of formamide and thioformamide in the gas phase and aqueous solution were presented and discussed. The solvation of formamide and thioformamide was studied with the combined ab initio quantum mechanical and molecular mechanical Monte Carlo simulations, together with the BLW-DFT calculations and analyses. Due to the favorable solute-solvent electrostatic interaction, the contribution of the ionic resonance structure to the ground state of formamide and thioformamide significantly increases, and for thioformamide the ionic form is even more stable than the covalent form. Thus, thioformamide in aqueous solution is essentially ionic rather than covalent. Although our two-state model in general underestimates the electronic excitation energies, it can predict relative solvatochromic shifts well. For instance, the intense π →π* transition for formamide upon solvation undergoes a redshift of 0.3eV, compared with the experimental data (0.40-0.5eV).

  14. Linear and nonlinear properties of the ULF waves driven by ring-beam distribution functions

    NASA Technical Reports Server (NTRS)

    Killen, K.; Omidi, N.; Krauss-Varban, D.; Karimabadi, H.

    1995-01-01

    The problem of the exitation of obliquely propagating magnetosonic waves which can steepen up (also known as shocklets) is considered. Shocklets have been observed upstream of the Earth's bow shock and at comets Giacobini-Zinner and Grigg-Skjellerup. Linear theory as well as two-dimensional (2-D) hybrid (fluid electrons, particle ions) simulations are used to determine the properties of waves generated by ring-beam velocity distributions in great detail. The effects of both proton and oxygen ring-beams are considered. The study of instabilities excited by a proton ring-beam is relevant to the region upstream of the Earth's bow shock, whereas the oxygen ring-beam corresponds to cometary ions picked up by the solar wind. Linear theory has shown that for a ring-beam, four instabilities are found, one on the nonresonant mode, one on the Alfven mode, and two along the magnetosonic/whistler branch. The relative growth rate of these instabilities is a sensitive function of parameters. Although one of the magnetosonic instabilities has maximum growth along the magnetic field, the other has maximum growth in oblique directions. We have studied the competition of these instabilities in the nonlinear regime using 2-D simulations. As in the linear limit, the nonlinear results are a function of beam density and distribution function. By performing the simulations as both initial value and driven systems, we have found that the outcome of the simulations can vary, suggesting that the latter type simulations is needed to address the observations. A general conclusion of the simulation results is that field-aligned beams do not result in the formation of shocklets, whereas ring-beam distributions can.

  15. Crustal structure beneath western and eastern Iceland from surface waves and receiver functions

    USGS Publications Warehouse

    Du, Z.; Foulger, G.R.; Julian, B.R.; Allen, R.M.; Nolet, G.; Morgan, W.J.; Bergsson, B.H.; Erlendsson, P.; Jakobsdottir, S.; Ragnarsson, S.; Stefansson, R.; Vogfjord, K.

    2002-01-01

    We determine the crustal structures beneath 14 broad-band seismic stations, deployed in western, eastern, central and southern Iceland, using surface wave dispersion curves and receiver functions. We implement a method to invert receiver functions using constraints obtained from genetic algorithm inversion of surface waves. Our final models satisfy both data sets. The thickness of the upper crust, as defined by the velocity horizon Vs = 3.7 km s-1, is fairly uniform at ???6.5-9 km beneath the Tertiary intraplate areas of western and eastern Iceland, and unusually thick at 11 km beneath station HOT22 in the far south of Iceland. The depth to the base of the lower crust, as defined by the velocity horizon Vs = 4.1 km s-1 is ???20-26 km in western Iceland and ???27-33 km in eastern Iceland. These results agree with those of explosion profiles that detect a thinner crust beneath western Iceland than beneath eastern Iceland. An earlier report of a substantial low-velocity zone beneath the Middle Volcanic Zone in the lower crust is confirmed by a similar observation beneath an additional station there. As was found in previous receiver function studies, the most reliable feature of the results is the clear division into an upper sequence that is a few kilometres thick where velocity gradients are high, and a lower, thicker sequence where velocity gradients are low. The transition to typical mantle velocities is variable, and may range from being very gradational to being relatively sharp and clear. A clear Moho, by any definition, is rarely seen, and there is thus uncertainty in estimates of the thickness of the crust in many areas. Although a great deal of seismic data are now available constraining the structures of the crust and upper mantle beneath Iceland, their geological nature is not well understood.

  16. Recursive geometric integrators for wave propagation in a functionally graded multilayered elastic medium

    NASA Astrophysics Data System (ADS)

    Wang, Lugen; Rokhlin, S. I.

    2004-11-01

    The differential equations governing transfer and stiffness matrices and acoustic impedance for a functionally graded generally anisotropic magneto-electro-elastic medium have been obtained. It is shown that the transfer matrix satisfies a linear 1st order matrix differential equation, while the stiffness matrix satisfies a nonlinear Riccati equation. For a thin nonhomogeneous layer, approximate solutions with different levels of accuracy have been formulated in the form of a transfer matrix using a geometrical integration in the form of a Magnus expansion. This integration method preserves qualitative features of the exact solution of the differential equation, in particular energy conservation. The wave propagation solution for a thick layer or a multilayered structure of inhomogeneous layers is obtained recursively from the thin layer solutions. Since the transfer matrix solution becomes computationally unstable with increase of frequency or layer thickness, we reformulate the solution in the form of a stable stiffness-matrix solution which is obtained from the relation of the stiffness matrices to the transfer matrices. Using an efficient recursive algorithm, the stiffness matrices of the thin nonhomogeneous layer are combined to obtain the total stiffness matrix for an arbitrary functionally graded multilayered system. It is shown that the round-off error for the stiffness-matrix recursive algorithm is higher than that for the transfer matrices. To optimize the recursive procedure, a computationally stable hybrid method is proposed which first starts the recursive computation with the transfer matrices and then, as the thickness increases, transits to the stiffness matrix recursive algorithm. Numerical results show this solution to be stable and efficient. As an application example, we calculate the surface wave velocity dispersion for a functionally graded coating on a semispace.

  17. Analytical expressions for the log-amplitude correlation function for spherical wave propagation through anisotropic non-Kolmogorov atmosphere.

    PubMed

    Gudimetla, V S Rao; Holmes, Richard B; Riker, Jim F

    2014-01-01

    An analytical expression for the log-amplitude correlation function based on the Rytov approximation is derived for spherical wave propagation through an anisotropic non-Kolmogorov refractive turbulent atmosphere. The expression reduces correctly to the previously published analytic expressions for the case of spherical wave propagation through isotropic Kolmogorov turbulence. These results agree well with a wave-optics simulation based on the more general Fresnel approximation, as well as with numerical evaluations, for low-to-moderate strengths of turbulence. These results are useful for understanding the potential impact of deviations from the standard isotropic Kolmogorov spectrum.

  18. Analytical expressions for the log-amplitude correlation function for plane wave propagation in anisotropic non-Kolmogorov refractive turbulence.

    PubMed

    Gudimetla, V S Rao; Holmes, Richard B; Riker, Jim F

    2012-12-01

    An analytical expression for the log-amplitude correlation function for plane wave propagation through anisotropic non-Kolmogorov turbulent atmosphere is derived. The closed-form analytic results are based on the Rytov approximation. These results agree well with wave optics simulation based on the more general Fresnel approximation as well as with numerical evaluations, for low-to-moderate strengths of turbulence. The new expression reduces correctly to the previously published analytic expressions for the cases of plane wave propagation through both nonisotropic Kolmogorov turbulence and isotropic non-Kolmogorov turbulence cases. These results are useful for understanding the potential impact of deviations from the standard isotropic Kolmogorov spectrum.

  19. Orbital-free density functional theory implementation with the projector augmented-wave method

    SciTech Connect

    Lehtomäki, Jouko; Makkonen, Ilja; Harju, Ari; Lopez-Acevedo, Olga; Caro, Miguel A.

    2014-12-21

    We present a computational scheme for orbital-free density functional theory (OFDFT) that simultaneously provides access to all-electron values and preserves the OFDFT linear scaling as a function of the system size. Using the projector augmented-wave method (PAW) in combination with real-space methods, we overcome some obstacles faced by other available implementation schemes. Specifically, the advantages of using the PAW method are twofold. First, PAW reproduces all-electron values offering freedom in adjusting the convergence parameters and the atomic setups allow tuning the numerical accuracy per element. Second, PAW can provide a solution to some of the convergence problems exhibited in other OFDFT implementations based on Kohn-Sham (KS) codes. Using PAW and real-space methods, our orbital-free results agree with the reference all-electron values with a mean absolute error of 10 meV and the number of iterations required by the self-consistent cycle is comparable to the KS method. The comparison of all-electron and pseudopotential bulk modulus and lattice constant reveal an enormous difference, demonstrating that in order to assess the performance of OFDFT functionals it is necessary to use implementations that obtain all-electron values. The proposed combination of methods is the most promising route currently available. We finally show that a parametrized kinetic energy functional can give lattice constants and bulk moduli comparable in accuracy to those obtained by the KS PBE method, exemplified with the case of diamond.

  20. The determination of accurate dipole polarizabilities alpha and gamma for the noble gases

    NASA Technical Reports Server (NTRS)

    Rice, Julia E.; Taylor, Peter R.; Lee, Timothy J.; Almlof, Jan

    1991-01-01

    Accurate static dipole polarizabilities alpha and gamma of the noble gases He through Xe were determined using wave functions of similar quality for each system. Good agreement with experimental data for the static polarizability gamma was obtained for Ne and Xe, but not for Ar and Kr. Calculations suggest that the experimental values for these latter ions are too low.