Variational treatment of electron-polyatomic-molecule scattering calculations using adaptive overset grids

NASA Astrophysics Data System (ADS)

Greenman, Loren; Lucchese, Robert R.; McCurdy, C. William

2017-11-01

The complex Kohn variational method for electron-polyatomic-molecule scattering is formulated using an overset-grid representation of the scattering wave function. The overset grid consists of a central grid and multiple dense atom-centered subgrids that allow the simultaneous spherical expansions of the wave function about multiple centers. Scattering boundary conditions are enforced by using a basis formed by the repeated application of the free-particle Green's function and potential Ĝ0+V ̂ on the overset grid in a Born-Arnoldi solution of the working equations. The theory is shown to be equivalent to a specific Padé approximant to the T matrix and has rapid convergence properties, in both the number of numerical basis functions employed and the number of partial waves employed in the spherical expansions. The method is demonstrated in calculations on methane and CF4 in the static-exchange approximation and compared in detail with calculations performed with the numerical Schwinger variational approach based on single-center expansions. An efficient procedure for operating with the free-particle Green's function and exchange operators (to which no approximation is made) is also described.

The exact eigenfunctions and eigenvalues of a two-dimensional rigid rotor obtained using Gaussian wave packet dynamics

NASA Technical Reports Server (NTRS)

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

1985-01-01

Exact eigenfunctions for a two-dimensional rigid rotor are obtained using Gaussian wave packet dynamics. The wave functions are obtained by propagating, without approximation, an infinite set of Gaussian wave packets that collectively have the correct periodicity, being coherent states appropriate to this rotational problem. This result leads to a numerical method for the semiclassical calculation of rovibrational, molecular eigenstates. Also, a simple, almost classical, approximation to full wave packet dynamics is shown to give exact results: this leads to an a posteriori justification of the De Leon-Heller spectral quantization method.

Development of a grid-independent approximate Riemannsolver. Ph.D. Thesis - Michigan Univ.

NASA Technical Reports Server (NTRS)

Rumsey, Christopher Lockwood

1991-01-01

A grid-independent approximate Riemann solver for use with the Euler and Navier-Stokes equations was introduced and explored. The two-dimensional Euler and Navier-Stokes equations are described in Cartesian and generalized coordinates, as well as the traveling wave form of the Euler equations. The spatial and temporal discretization are described for both explicit and implicit time-marching schemes. The grid-aligned flux function of Roe is outlined, while the 5-wave grid-independent flux function is derived. The stability and monotonicity analysis of the 5-wave model are presented. Two-dimensional results are provided and extended to three dimensions. The corresponding results are presented.

Electronic wave function and binding effects in M-shell ionization of gold by protons

NASA Astrophysics Data System (ADS)

Pajek, M.; Banaś, D.; Jabłoński, Ł.; Mukoyama, T.

2018-02-01

The measured M-X-ray production cross sections for protons, which are used in the particle induced X-ray emission (PIXE) technique, are systematically underestimated for low impact energies by the ECPSSR and ECUSAR theories. These theories, which are based on the plane wave Born approximation (PWBA) and use the screened hydrogenic wave functions, include corrections for the projectile Coulomb deflection and electron relativistic and binding effects. In the present paper, in order to interpret the observed disagreement at low impact energies, the systematic calculations of the M-shell ionization cross sections for gold were performed using the semiclassical (SCA) and the binary encounter (BEA) approximations in order to identify a role of the electronic wave function and electron binding effects. In these calculations the different wave functions, from nonrelativistic hydrogenic to selfconsistent Dirac-Hartree-Fock, were considered and the binding effect was treated within extreme separated- (SA) and united-atoms (UA) limits. The results are discussed in details and the observed discrepancies are attributed to inadequate description of the electron binding effect at the lowest impact energies for which the molecular approach is required.

Theory of dissociative tunneling ionization

NASA Astrophysics Data System (ADS)

Svensmark, Jens; Tolstikhin, Oleg I.; Madsen, Lars Bojer

2016-05-01

We present a theoretical study of the dissociative tunneling ionization process. Analytic expressions for the nuclear kinetic energy distribution of the ionization rates are derived. A particularly simple expression for the spectrum is found by using the Born-Oppenheimer (BO) approximation in conjunction with the reflection principle. These spectra are compared to exact non-BO ab initio spectra obtained through model calculations with a quantum mechanical treatment of both the electronic and nuclear degrees of freedom. In the regime where the BO approximation is applicable, imaging of the BO nuclear wave function is demonstrated to be possible through reverse use of the reflection principle, when accounting appropriately for the electronic ionization rate. A qualitative difference between the exact and BO wave functions in the asymptotic region of large electronic distances is shown. Additionally, the behavior of the wave function across the turning line is seen to be reminiscent of light refraction. For weak fields, where the BO approximation does not apply, the weak-field asymptotic theory describes the spectrum accurately.

Progress on the development of FullWave, a Hot and Cold Plasma Parallel Full Wave Code

NASA Astrophysics Data System (ADS)

Spencer, J. Andrew; Svidzinski, Vladimir; Zhao, Liangji; Kim, Jin-Soo

2017-10-01

FullWave is being developed at FAR-TECH, Inc. to simulate RF waves in hot inhomogeneous magnetized plasmas without making small orbit approximations. FullWave is based on a meshless formulation in configuration space on non-uniform clouds of computational points (CCP) adapted to better resolve plasma resonances, antenna structures and complex boundaries. The linear frequency domain wave equation is formulated using two approaches: for cold plasmas the local cold plasma dielectric tensor is used (resolving resonances by particle collisions), while for hot plasmas the conductivity kernel is calculated. The details of FullWave and some preliminary results will be presented, including: 1) a monitor function based on analytic solutions of the cold-plasma dispersion relation; 2) an adaptive CCP based on the monitor function; 3) construction of the finite differences for approximation of derivatives on adaptive CCP; 4) results of 2-D full wave simulations in the cold plasma model in tokamak geometry using the formulated approach for ECRH, ICRH and Lower Hybrid range of frequencies. Work is supported by the U.S. DOE SBIR program.

Electromagnetic wave scattering from some vegetation samples

NASA Technical Reports Server (NTRS)

Karam, Mostafa A.; Fung, Adrian K.; Antar, Yahia M.

1988-01-01

For an incident plane wave, the field inside a thin scatterer (disk and needle) is estimated by the generalized Rayleigh-Gans (GRG) approximation. This leads to a scattering amplitude tensor equal to that obtained via the Rayleigh approximation (dipole term) with a modifying function. For a finite-length cylinder the inner field is estimated by the corresponding field for the same cylinder of infinite lenght. The effects of different approaches in estimating the field inside the scatterer on the backscattering cross section are illustrated numerically for a circular disk, a needle, and a finite-length cylinder as a function of the wave number and the incidence angle. Finally, the modeling predictions are compared with measurements.

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.

Quantitative molecular orbital energies within a G0W0 approximation

NASA Astrophysics Data System (ADS)

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

2012-09-01

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

Target-in-the-loop beam control: basic considerations for analysis and wave-front sensing

NASA Astrophysics Data System (ADS)

Vorontsov, Mikhail A.; Kolosov, Valeriy

2005-01-01

Target-in-the-loop (TIL) wave propagation geometry represents perhaps the most challenging case for adaptive optics applications that are related to maximization of irradiance power density on extended remotely located surfaces in the presence of dynamically changing refractive-index inhomogeneities in the propagation medium. We introduce a TIL propagation model that uses a combination of the parabolic equation describing coherent outgoing-wave propagation, and the equation describing evolution of the mutual correlation function (MCF) for the backscattered wave (return wave). The resulting evolution equation for the MCF is further simplified by use of the smooth-refractive-index approximation. This approximation permits derivation of the transport equation for the return-wave brightness function, analyzed here by the method of characteristics (brightness function trajectories). The equations for the brightness function trajectories (ray equations) can be efficiently integrated numerically. We also consider wave-front sensors that perform sensing of speckle-averaged characteristics of the wave-front phase (TIL sensors). Analysis of the wave-front phase reconstructed from Shack-Hartmann TIL sensor measurements shows that an extended target introduces a phase modulation (target-induced phase) that cannot be easily separated from the atmospheric-turbulence-related phase aberrations. We also show that wave-front sensing results depend on the extended target shape, surface roughness, and outgoing-beam intensity distribution on the target surface. For targets with smooth surfaces and nonflat shapes, the target-induced phase can contain aberrations. The presence of target-induced aberrations in the conjugated phase may result in a deterioration of adaptive system performance.

Target-in-the-loop beam control: basic considerations for analysis and wave-front sensing.

PubMed

Vorontsov, Mikhail A; Kolosov, Valeriy

2005-01-01

Target-in-the-loop (TIL) wave propagation geometry represents perhaps the most challenging case for adaptive optics applications that are related to maximization of irradiance power density on extended remotely located surfaces in the presence of dynamically changing refractive-index inhomogeneities in the propagation medium. We introduce a TIL propagation model that uses a combination of the parabolic equation describing coherent outgoing-wave propagation, and the equation describing evolution of the mutual correlation function (MCF) for the backscattered wave (return wave). The resulting evolution equation for the MCF is further simplified by use of the smooth-refractive-index approximation. This approximation permits derivation of the transport equation for the return-wave brightness function, analyzed here by the method of characteristics (brightness function trajectories). The equations for the brightness function trajectories (ray equations) can be efficiently integrated numerically. We also consider wave-front sensors that perform sensing of speckle-averaged characteristics of the wave-front phase (TIL sensors). Analysis of the wave-front phase reconstructed from Shack-Hartmann TIL sensor measurements shows that an extended target introduces a phase modulation (target-induced phase) that cannot be easily separated from the atmospheric-turbulence-related phase aberrations. We also show that wave-front sensing results depend on the extended target shape, surface roughness, and outgoing-beam intensity distribution on the target surface. For targets with smooth surfaces and nonflat shapes, the target-induced phase can contain aberrations. The presence of target-induced aberrations in the conjugated phase may result in a deterioration of adaptive system performance.

CBR anisotropy from primordial gravitational waves in inflationary cosmologies

NASA Astrophysics Data System (ADS)

Allen, Bruce; Koranda, Scott

1994-09-01

We examine stochastic temperature fluctuations of the cosmic background radiation (CBR) arising via the Sachs-Wolfe effect from gravitational wave perturbations produced in the early Universe. These temperature fluctuations are described by an angular correlation function C(γ). A new (more concise and general) derivation of C(γ) is given, and evaluated for inflationary-universe cosmologies. This yields standard results for angles γ greater than a few degrees, but new results for smaller angles, because we do not make standard long-wavelength approximations to the gravitational wave mode functions. The function C(γ) may be expanded in a series of Legendre polynomials; we use numerical methods to compare the coefficients of the resulting expansion in our exact calculation with standard (approximate) results. We also report some progress towards finding a closed form expression for C(γ).

The exact solutions and approximate analytic solutions of the (2 + 1)-dimensional KP equation based on symmetry method.

PubMed

Gai, Litao; Bilige, Sudao; Jie, Yingmo

2016-01-01

In this paper, we successfully obtained the exact solutions and the approximate analytic solutions of the (2 + 1)-dimensional KP equation based on the Lie symmetry, the extended tanh method and the homotopy perturbation method. In first part, we obtained the symmetries of the (2 + 1)-dimensional KP equation based on the Wu-differential characteristic set algorithm and reduced it. In the second part, we constructed the abundant exact travelling wave solutions by using the extended tanh method. These solutions are expressed by the hyperbolic functions, the trigonometric functions and the rational functions respectively. It should be noted that when the parameters are taken as special values, some solitary wave solutions are derived from the hyperbolic function solutions. Finally, we apply the homotopy perturbation method to obtain the approximate analytic solutions based on four kinds of initial conditions.

Approximating a nonlinear advanced-delayed equation from acoustics

NASA Astrophysics Data System (ADS)

Teodoro, M. Filomena

2016-10-01

We approximate the solution of a particular non-linear mixed type functional differential equation from physiology, the mucosal wave model of the vocal oscillation during phonation. The mathematical equation models a superficial wave propagating through the tissues. The numerical scheme is adapted from the work presented in [1, 2, 3], using homotopy analysis method (HAM) to solve the non linear mixed type equation under study.

Orbital dependent functionals: An atom projector augmented wave method implementation

NASA Astrophysics Data System (ADS)

Xu, Xiao

This thesis explores the formulation and numerical implementation of orbital dependent exchange-correlation functionals within electronic structure calculations. These orbital-dependent exchange-correlation functionals have recently received renewed attention as a means to improve the physical representation of electron interactions within electronic structure calculations. In particular, electron self-interaction terms can be avoided. In this thesis, an orbital-dependent functional is considered in the context of Hartree-Fock (HF) theory as well as the Optimized Effective Potential (OEP) method and the approximate OEP method developed by Krieger, Li, and Iafrate, known as the KLI approximation. In this thesis, the Fock exchange term is used as a simple well-defined example of an orbital-dependent functional. The Projected Augmented Wave (PAW) method developed by P. E. Blochl has proven to be accurate and efficient for electronic structure calculations for local and semi-local functions because of its accurate evaluation of interaction integrals by controlling multiple moments. We have extended the PAW method to treat orbital-dependent functionals in Hartree-Fock theory and the Optimized Effective Potential method, particularly in the KLI approximation. In the course of study we develop a frozen-core orbital approximation that accurately treats the core electron contributions for above three methods. The main part of the thesis focuses on the treatment of spherical atoms. We have investigated the behavior of PAW-Hartree Fock and PAW-KLI basis, projector, and pseudopotential functions for several elements throughout the periodic table. We have also extended the formalism to the treatment of solids in a plane wave basis and implemented PWPAW-KLI code, which will appear in future publications.

Factorization breaking of A d T for polarized deuteron targets in a relativistic framework

DOE PAGES

Jeschonnek, Sabine; Van Orden, J. W.

2017-04-17

We discuss the possible factorization of the tensor asymmetrymore » $$A^T_d$$ measured for polarized deuteron targets within a relativistic framework. We define a reduced asymmetry and find that factorization holds only in plane wave impulse approximation and if $p$-waves are neglected. Our numerical results show a strong factorization breaking once final state interactions are included. We also compare the $d$-wave content of the wave functions with the size of the factored, reduced asymmetry and find that there is no systematic relationship of this quantity to the d-wave probability of the various wave functions.« less

High-Frequency Normal Mode Propagation in Aluminum Cylinders

USGS Publications Warehouse

Lee, Myung W.; Waite, William F.

2009-01-01

Acoustic measurements made using compressional-wave (P-wave) and shear-wave (S-wave) transducers in aluminum cylinders reveal waveform features with high amplitudes and with velocities that depend on the feature's dominant frequency. In a given waveform, high-frequency features generally arrive earlier than low-frequency features, typical for normal mode propagation. To analyze these waveforms, the elastic equation is solved in a cylindrical coordinate system for the high-frequency case in which the acoustic wavelength is small compared to the cylinder geometry, and the surrounding medium is air. Dispersive P- and S-wave normal mode propagations are predicted to exist, but owing to complex interference patterns inside a cylinder, the phase and group velocities are not smooth functions of frequency. To assess the normal mode group velocities and relative amplitudes, approximate dispersion relations are derived using Bessel functions. The utility of the normal mode theory and approximations from a theoretical and experimental standpoint are demonstrated by showing how the sequence of P- and S-wave normal mode arrivals can vary between samples of different size, and how fundamental normal modes can be mistaken for the faster, but significantly smaller amplitude, P- and S-body waves from which P- and S-wave speeds are calculated.

Generalized Jastrow Variational Method for Liquid HELIUM-3-HELIUM-4 Mixtures at T = 0 K.

NASA Astrophysics Data System (ADS)

Mirabbaszadeh, Kavoos

Microscopic theory of dilute liquid { ^3 He}-{^4 He} mixtures is of great interest, because it provides a physical realization of a nearly degenerate weakly interacting Fermion system. An understanding of properties of the mixtures has received considerable attention both theoretically and experimentally over the past thirty years. We present here a variational procedure based on the Jastrow function for the ground state of {^3 He}- {^4 He} mixtures by minimizing the total energy of the mixture using the hypernetted-chain (HNC) approximation and the Percus-Yevick (PY) approximation for the two body correlation functions. Our goal is to compute from first principles the internal energy of the system and the various two body correlation functions at various densities and compare the results with experiment. The Jastrow variational method for the ground state energy of liquid {^4 He} consists of the following ansatz for the wave function Psi_alpha {rm(vec r_{1 alpha},} {vec r_{2alpha},} dots, {vec r_{N _alpha})} = prod _{rm i < j} {rm f_ {alphaalpha}(r_{ij}). } For a {^3 He } system the corresponding ansatz is Psi_beta {rm( vec r_{1beta},} {vec r_{2beta },} dots, {vec r_{N_beta})} = {[prod _{i < j} f_{betabeta }(r_{ij})]} Phi {rm( vec r_{1beta},} {vec r_{2beta },} dots, {vec r_{Nbeta}),} where Phi is a Slater determinant of plane waves for the ground state of the Fermion system. The total energy per particle can be written in the form: E = x_sp{alpha}{2} E_{alphaalpha} + x_sp{beta}{2 }E_{betabeta } + 2x_{alpha} x_{beta}E _{alphabeta}, where E_{alphaalpha} , E_{betabeta} , E_{alphabeta} are unknown parameters to be determined from a microscopic theory. Using the Jastrow wave function Psi for the mixture, a general expression is given for the ground state energy in terms of the two body potential and two and three body correlation functions. The Kirkwood Super-position Approximation (KSA) is used for the three-body correlation functions. The antisymmetry of the wave function for Fermions is incorporated following the procedure given earlier by Lado, Inguva and Smith. This procedure for treating the antisymmetry of the wave function simplifies the equations for the two-body correlation functions considerably. The equations for the correlation functions are solved in the hypernetted-chain approximation. Once the two-particle correlation functions for the mixture ( ^3He-^4He) have been obtained, the energy is minimized with respect to the variational parameters involved in the Jastrow wave function. The binding energy and the optimal correlation functions are then obtained as a function of the concentration of ^3He atoms in the mixture. (Abstract shortened with permission of author.).

High Frequency Acoustic Propagation using Level Set Methods

DTIC Science & Technology

2007-01-01

solution of the high frequency approximation to the wave equation. Traditional solutions to the Eikonal equation in high frequency acoustics are...the Eikonal equation derived from the high frequency approximation to the wave equation, ucuH ∇±=∇ )(),( xx , with the nonnegative function c(x...For simplicity, we only consider the case ucuH ∇+=∇ )(),( xx . Two difficulties must be addressed when solving the Eikonal equation in a fixed

A density difference based analysis of orbital-dependent exchange-correlation functionals

NASA Astrophysics Data System (ADS)

Grabowski, Ireneusz; Teale, Andrew M.; Fabiano, Eduardo; Śmiga, Szymon; Buksztel, Adam; Della Sala, Fabio

2014-03-01

We present a density difference based analysis for a range of orbital-dependent Kohn-Sham functionals. Results for atoms, some members of the neon isoelectronic series and small molecules are reported and compared with ab initio wave function calculations. Particular attention is paid to the quality of approximations to the exchange-only optimised effective potential (OEP) approach: we consider both the localised Hartree-Fock as well as the Krieger-Li-Iafrate methods. Analysis of density differences at the exchange-only level reveals the impact of the approximations on the resulting electronic densities. These differences are further quantified in terms of the ground state energies, frontier orbital energy differences and highest occupied orbital energies obtained. At the correlated level, an OEP approach based on a perturbative second-order correlation energy expression is shown to deliver results comparable with those from traditional wave function approaches, making it suitable for use as a benchmark against which to compare standard density functional approximations.

Computing correct truncated excited state wavefunctions

NASA Astrophysics Data System (ADS)

Bacalis, N. C.; Xiong, Z.; Zang, J.; Karaoulanis, D.

2016-12-01

We demonstrate that, if a wave function's truncated expansion is small, then the standard excited states computational method, of optimizing one "root" of a secular equation, may lead to an incorrect wave function - despite the correct energy according to the theorem of Hylleraas, Undheim and McDonald - whereas our proposed method [J. Comput. Meth. Sci. Eng. 8, 277 (2008)] (independent of orthogonality to lower lying approximants) leads to correct reliable small truncated wave functions. The demonstration is done in He excited states, using truncated series expansions in Hylleraas coordinates, as well as standard configuration-interaction truncated expansions.

Theoretical derivation of laser-dressed atomic states by using a fractal space

NASA Astrophysics Data System (ADS)

Duchateau, Guillaume

2018-05-01

The derivation of approximate wave functions for an electron submitted to both a Coulomb and a time-dependent laser electric fields, the so-called Coulomb-Volkov (CV) state, is addressed. Despite its derivation for continuum states does not exhibit any particular problem within the framework of the standard theory of quantum mechanics (QM), difficulties arise when considering an initially bound atomic state. Indeed the natural way of translating the unperturbed momentum by the laser vector potential is no longer possible since a bound state does not exhibit a plane wave form explicitly including a momentum. The use of a fractal space permits to naturally define a momentum for a bound wave function. Within this framework, it is shown how the derivation of laser-dressed bound states can be performed. Based on a generalized eikonal approach, a new expression for the laser-dressed states is also derived, fully symmetric relative to the continuum or bound nature of the initial unperturbed wave function. It includes an additional crossed term in the Volkov phase which was not obtained within the standard theory of quantum mechanics. The derivations within this fractal framework have highlighted other possible ways to derive approximate laser-dressed states in QM. After comparing the various obtained wave functions, an application to the prediction of the ionization probability of hydrogen targets by attosecond XUV pulses within the sudden approximation is provided. This approach allows to make predictions in various regimes depending on the laser intensity, going from the non-resonant multiphoton absorption to tunneling and barrier-suppression ionization.

Discontinuity-free edge-diffraction model for characterization of focused wave fields.

PubMed

Sedukhin, Andrey G

2010-03-01

A model of discontinuity-free edge diffraction is proposed that is valid in the framework of the scalar Debye approximation and describes the formation process and approximate structure of the stationary diffracted field of a monochromatic converging spherical wave of limited angular opening throughout the whole space about the focus. The field is represented semianalytically in terms of the sum of a direct quasi-spherical wave and two edge quasi-conical waves of the zeroth and first order. The angular spectrum amplitudes of all these waves have smooth continuous variations of the real and imaginary parts in polar angle and radius, the separable nonanalytic functions defining the polar-angle variations of the amplitudes being found by optimization techniques.

Analysis of wave propagation and wavefront sensing in target-in-the-loop beam control systems

NASA Astrophysics Data System (ADS)

Vorontsov, Mikhail A.; Kolosov, Valeri V.

2004-10-01

Target-in-the-loop (TIL) wave propagation geometry represents perhaps the most challenging case for adaptive optics applications that are related with maximization of irradiance power density on extended remotely located surfaces in the presence of dynamically changing refractive index inhomogeneities in the propagation medium. We introduce a TIL propagation model that uses a combination of the parabolic equation describing outgoing wave propagation, and the equation describing evolution of the mutual intensity function (MIF) for the backscattered (returned) wave. The resulting evolution equation for the MIF is further simplified by the use of the smooth refractive index approximation. This approximation enables derivation of the transport equation for the returned wave brightness function, analyzed here using method characteristics (brightness function trajectories). The equations for the brightness function trajectories (ray equations) can be efficiently integrated numerically. We also consider wavefront sensors that perform sensing of speckle-averaged characteristics of the wavefront phase (TIL sensors). Analysis of the wavefront phase reconstructed from Shack-Hartmann TIL sensor measurements shows that an extended target introduces a phase modulation (target-induced phase) that cannot be easily separated from the atmospheric turbulence-related phase aberrations. We also show that wavefront sensing results depend on the extended target shape, surface roughness, and the outgoing beam intensity distribution on the target surface.

Multiconfigurational short-range density-functional theory for open-shell systems

NASA Astrophysics Data System (ADS)

Hedegârd, Erik Donovan; Toulouse, Julien; Jensen, Hans Jørgen Aagaard

2018-06-01

Many chemical systems cannot be described by quantum chemistry methods based on a single-reference wave function. Accurate predictions of energetic and spectroscopic properties require a delicate balance between describing the most important configurations (static correlation) and obtaining dynamical correlation efficiently. The former is most naturally done through a multiconfigurational (MC) wave function, whereas the latter can be done by, e.g., perturbation theory. We have employed a different strategy, namely, a hybrid between multiconfigurational wave functions and density-functional theory (DFT) based on range separation. The method is denoted by MC short-range DFT (MC-srDFT) and is more efficient than perturbative approaches as it capitalizes on the efficient treatment of the (short-range) dynamical correlation by DFT approximations. In turn, the method also improves DFT with standard approximations through the ability of multiconfigurational wave functions to recover large parts of the static correlation. Until now, our implementation was restricted to closed-shell systems, and to lift this restriction, we present here the generalization of MC-srDFT to open-shell cases. The additional terms required to treat open-shell systems are derived and implemented in the DALTON program. This new method for open-shell systems is illustrated on dioxygen and [Fe(H2O)6]3+.

Complex-valued derivative propagation method with approximate Bohmian trajectories: Application to electronic nonadiabatic dynamics

NASA Astrophysics Data System (ADS)

Wang, Yu; Chou, Chia-Chun

2018-05-01

The coupled complex quantum Hamilton-Jacobi equations for electronic nonadiabatic transitions are approximately solved by propagating individual quantum trajectories in real space. Equations of motion are derived through use of the derivative propagation method for the complex actions and their spatial derivatives for wave packets moving on each of the coupled electronic potential surfaces. These equations for two surfaces are converted into the moving frame with the same grid point velocities. Excellent wave functions can be obtained by making use of the superposition principle even when nodes develop in wave packet scattering.

Explicit approximations to estimate the perturbative diffusivity in the presence of convectivity and damping. III. Cylindrical approximations for heat waves traveling inwards

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

Berkel, M. van; Fellow of the Japan Society for the Promotion of Science; FOM Institute DIFFER-Dutch Institute for Fundamental Energy Research, Association EURATOM-FOM, Trilateral Euregio Cluster, P.O. Box 1207, 3430 BE Nieuwegein

In this paper, a number of new explicit approximations are introduced to estimate the perturbative diffusivity (χ), convectivity (V), and damping (τ) in cylindrical geometry. For this purpose, the harmonic components of heat waves induced by localized deposition of modulated power are used. The approximations are based on the heat equation in cylindrical geometry using the symmetry (Neumann) boundary condition at the plasma center. This means that the approximations derived here should be used only to estimate transport coefficients between the plasma center and the off-axis perturbative source. If the effect of cylindrical geometry is small, it is also possiblemore » to use semi-infinite domain approximations presented in Part I and Part II of this series. A number of new approximations are derived in this part, Part III, based upon continued fractions of the modified Bessel function of the first kind and the confluent hypergeometric function of the first kind. These approximations together with the approximations based on semi-infinite domains are compared for heat waves traveling towards the center. The relative error for the different derived approximations is presented for different values of the frequency, transport coefficients, and dimensionless radius. Moreover, it is shown how combinations of different explicit formulas can be used to estimate the transport coefficients over a large parameter range for cases without convection and damping, cases with damping only, and cases with convection and damping. The relative error between the approximation and its underlying model is below 2% for the case, where only diffusivity and damping are considered. If also convectivity is considered, the diffusivity can be estimated well in a large region, but there is also a large region in which no suitable approximation is found. This paper is the third part (Part III) of a series of three papers. In Part I, the semi-infinite slab approximations have been treated. In Part II, cylindrical approximations are treated for heat waves traveling towards the plasma edge assuming a semi-infinite domain.« less

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…

Wavelets and spacetime squeeze

NASA Technical Reports Server (NTRS)

Han, D.; Kim, Y. S.; Noz, Marilyn E.

1993-01-01

It is shown that the wavelet is the natural language for the Lorentz covariant description of localized light waves. A model for covariant superposition is constructed for light waves with different frequencies. It is therefore possible to construct a wave function for light waves carrying a covariant probability interpretation. It is shown that the time-energy uncertainty relation (Delta(t))(Delta(w)) is approximately 1 for light waves is a Lorentz-invariant relation. The connection between photons and localized light waves is examined critically.

A simplified method of evaluating the stress wave environment of internal equipment

NASA Technical Reports Server (NTRS)

Colton, J. D.; Desmond, T. P.

1979-01-01

A simplified method called the transfer function technique (TFT) was devised for evaluating the stress wave environment in a structure containing internal equipment. The TFT consists of following the initial in-plane stress wave that propagates through a structure subjected to a dynamic load and characterizing how the wave is altered as it is transmitted through intersections of structural members. As a basis for evaluating the TFT, impact experiments and detailed stress wave analyses were performed for structures with two or three, or more members. Transfer functions that relate the wave transmitted through an intersection to the incident wave were deduced from the predicted wave response. By sequentially applying these transfer functions to a structure with several intersections, it was found that the environment produced by the initial stress wave propagating through the structure can be approximated well. The TFT can be used as a design tool or as an analytical tool to determine whether a more detailed wave analysis is warranted.

Green’s functions for a volume source in an elastic half-space

PubMed Central

Zabolotskaya, Evgenia A.; Ilinskii, Yurii A.; Hay, Todd A.; Hamilton, Mark F.

2012-01-01

Green’s functions are derived for elastic waves generated by a volume source in a homogeneous isotropic half-space. The context is sources at shallow burial depths, for which surface (Rayleigh) and bulk waves, both longitudinal and transverse, can be generated with comparable magnitudes. Two approaches are followed. First, the Green’s function is expanded with respect to eigenmodes that correspond to Rayleigh waves. While bulk waves are thus ignored, this approximation is valid on the surface far from the source, where the Rayleigh wave modes dominate. The second approach employs an angular spectrum that accounts for the bulk waves and yields a solution that may be separated into two terms. One is associated with bulk waves, the other with Rayleigh waves. The latter is proved to be identical to the Green’s function obtained following the first approach. The Green’s function obtained via angular spectrum decomposition is analyzed numerically in the time domain for different burial depths and distances to the receiver, and for parameters relevant to seismo-acoustic detection of land mines and other buried objects. PMID:22423682

S-Wave Normal Mode Propagation in Aluminum Cylinders

USGS Publications Warehouse

Lee, Myung W.; Waite, William F.

2010-01-01

Large amplitude waveform features have been identified in pulse-transmission shear-wave measurements through cylinders that are long relative to the acoustic wavelength. The arrival times and amplitudes of these features do not follow the predicted behavior of well-known bar waves, but instead they appear to propagate with group velocities that increase as the waveform feature's dominant frequency increases. To identify these anomalous features, the wave equation is solved in a cylindrical coordinate system using an infinitely long cylinder with a free surface boundary condition. The solution indicates that large amplitude normal-mode propagations exist. Using the high-frequency approximation of the Bessel function, an approximate dispersion relation is derived. The predicted amplitude and group velocities using the approximate dispersion relation qualitatively agree with measured values at high frequencies, but the exact dispersion relation should be used to analyze normal modes for full ranges of frequency of interest, particularly at lower frequencies.

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

USGS Publications Warehouse

Pollitz, F.F.

2002-01-01

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

Phenomenological Study of Interaction between Solar Acoustic Waves and Sunspots from Measured Scattered Wavefunctions

NASA Astrophysics Data System (ADS)

Yang, Ming-Hsu; Chou, Dean-Yi; Zhao, Hui; Liang, Zhi-Chao

2012-08-01

The solar acoustic waves around a sunspot are modified because of the interaction with the sunspot. The interaction can be viewed as that the sunspot, excited by the incident wave, generates the scattered wave, and the scattered wave is added to the incident wave to form the total wave around the sunspot. We define an interaction parameter, which could be complex, describing the interaction between the acoustic waves and the sunspot. The scattered wavefunction on the surface can be expressed as a two-dimensional integral of the product of the Green's function, the wavefunction, and the two-dimensional interaction parameter over the sunspot area for the Born approximation of different orders. We assume a simple model for the two-dimensional interaction parameter distribution: its absolute value is axisymmetric with a Gaussian distribution and its phase is a constant. The measured scattered wavefunctions of various modes for NOAAs 11084 and 11092 are fitted to the theoretical scattered wavefunctions to determine the three model parameters, magnitude, Gaussian radius, and phase, for the Born approximation of different orders. The three model parameters converge to some values at high-order Born approximations. The result of the first-order Born approximation is significantly different from the convergent value in some cases. The rate of convergence depends on the sunspot size and wavelength. It converges more rapidly for the smaller sunspot and longer wavelength. The magnitude increases with mode frequency and degree for each radial order. The Gaussian radius is insensitive to frequency and degree. The spatial range of the interaction parameter is greater than that of the continuum intensity deficit, but smaller than that of the acoustic power deficit of the sunspot. The phase versus phase speed falls into a small range. This suggests that the phase could be a function phase speed. NOAAs 11084 and 11092 have a similar magnitude and phase, although the ratio of their sizes is 0.75.

Computing many-body wave functions with guaranteed precision: the first-order Møller-Plesset wave function for the ground state of helium atom.

PubMed

Bischoff, Florian A; Harrison, Robert J; Valeev, Edward F

2012-09-14

We present an approach to compute accurate correlation energies for atoms and molecules using an adaptive discontinuous spectral-element multiresolution representation for the two-electron wave function. Because of the exponential storage complexity of the spectral-element representation with the number of dimensions, a brute-force computation of two-electron (six-dimensional) wave functions with high precision was not practical. To overcome the key storage bottlenecks we utilized (1) a low-rank tensor approximation (specifically, the singular value decomposition) to compress the wave function, and (2) explicitly correlated R12-type terms in the wave function to regularize the Coulomb electron-electron singularities of the Hamiltonian. All operations necessary to solve the Schrödinger equation were expressed so that the reconstruction of the full-rank form of the wave function is never necessary. Numerical performance of the method was highlighted by computing the first-order Møller-Plesset wave function of a helium atom. The computed second-order Møller-Plesset energy is precise to ~2 microhartrees, which is at the precision limit of the existing general atomic-orbital-based approaches. Our approach does not assume special geometric symmetries, hence application to molecules is straightforward.

Reliability of the pair-defect-sum approximation for the strength of valence-bond orbitals

PubMed Central

Pauling, Linus; Herman, Zelek S.; Kamb, Barclay J.

1982-01-01

The pair-defect-sum approximation to the bond strength of a hybrid orbital (angular wave functions only) is compared to the rigorous value as a function of bond angle for seven types of bonding situations, with between three and eight bond directions equivalent by geometrical symmetry operations and with only one independent bond angle. The approximation is seen to be an excellent one in all cases, and the results provide a rationale for the application of this approximation to a variety of problems. PMID:16593167

Electron cyclotron thruster new modeling results preparation for initial experiments

NASA Technical Reports Server (NTRS)

Hooper, E. Bickford

1993-01-01

The following topics are discussed: a whistler-based electron cyclotron resonance heating (ECRH) thruster; cross-field coupling in the helicon approximation; wave propagation; wave structure; plasma density; wave absorption; the electron distribution function; isothermal and adiabatic plasma flow; ECRH thruster modeling; a PIC code model; electron temperature; electron energy; and initial experimental tests. The discussion is presented in vugraph form.

Analytical solutions of the Klein-Gordon equation for Manning-Rosen potential with centrifugal term through Nikiforov-Uvarov method

NASA Astrophysics Data System (ADS)

Hatami, N.; Setare, M. R.

2017-10-01

We present approximate analytical solutions of the Klein-Gordon equation with arbitrary l state for the Manning-Rosen potential using the Nikiforov-Uvarov method and adopting the approximation scheme for the centrifugal term. We provide the bound state energy spectrum and the wave function in terms of the hypergeometric functions.

High resolution electron energy loss spectroscopy of spin waves in ultra-thin film - The return of the adiabatic approximation?

NASA Astrophysics Data System (ADS)

Ibach, Harald

2014-12-01

The paper reports on recent considerable improvements in electron energy loss spectroscopy (EELS) of spin waves in ultra-thin films. Spin wave spectra with 4 meV resolution are shown. The high energy resolution enables the observation of standing modes in ultra-thin films in the wave vector range of 0.15 Å- 1 < q|| < 0.3 Å- 1. In this range, Landau damping is comparatively small and standing spin wave modes are well-defined Lorentzians for which the adiabatic approximation is well suited, an approximation which was rightly dismissed by Mills and collaborators for spin waves near the Brillouin zone boundary. With the help of published exchange coupling constants, the Heisenberg model, and a simple model for the spectral response function, experimental spectra for Co-films on Cu(100) as well as for Co films capped with further copper layers are successfully simulated. It is shown that, depending on the wave vector and film thickness, the most prominent contribution to the spin wave spectrum may come from the first standing mode, not from the so-called surface mode. In general, the peak position of a low-resolution spin wave spectrum does not correspond to a single mode. A discussion of spin waves based on the "dispersion" of the peak positions in low resolution spectra is therefore subject to errors.

Improved distorted wave theory with the localized virial conditions

NASA Astrophysics Data System (ADS)

Hahn, Y. K.; Zerrad, E.

2009-12-01

The distorted wave theory is operationally improved to treat the full collision amplitude, such that the corrections to the distorted wave Born amplitude can be systematically calculated. The localized virial conditions provide the tools necessary to test the quality of successive approximations at each stage and to optimize the solution. The details of the theoretical procedure are explained in concrete terms using a collisional ionization model and variational trial functions. For the first time, adjustable parameters associated with an approximate scattering solution can be fully determined by the theory. A small number of linear parameters are introduced to examine the convergence property and the effectiveness of the new approach.

Ab Initio study on structural, electronic, magnetic and dielectric properties of LSNO within Density Functional Perturbation Theory

NASA Astrophysics Data System (ADS)

Petersen, John; Bechstedt, Friedhelm; Furthmüller, Jürgen; Scolfaro, Luisa

LSNO (La2-xSrxNiO4) is of great interest due to its colossal dielectric constant (CDC) and rich underlying physics. While being an antiferromagnetic insulator, localized holes are present in the form of stripes in the Ni-O planes which are commensurate with the inverse of the Sr concentration. The stripes are a manifestation of charge density waves with period approximately 1/x and spin density waves with period approximately 2/x. Here, the spin ground state is calculated via LSDA + U with the PAW method implemented in VASP. Crystal structure and the effective Hubbard U parameter are optimized before calculating ɛ∞ within the independent particle approximation. ɛ∞ and the full static dielectric constant (including the lattice polarizability) ɛ0 are calculated within Density Functional Perturbation Theory.

Beyond Kohn-Sham Approximation: Hybrid Multistate Wave Function and Density Functional Theory.

PubMed

Gao, Jiali; Grofe, Adam; Ren, Haisheng; Bao, Peng

2016-12-15

A multistate density functional theory (MSDFT) is presented in which the energies and densities for the ground and excited states are treated on the same footing using multiconfigurational approaches. The method can be applied to systems with strong correlation and to correctly describe the dimensionality of the conical intersections between strongly coupled dissociative potential energy surfaces. A dynamic-then-static framework for treating electron correlation is developed to first incorporate dynamic correlation into contracted state functions through block-localized Kohn-Sham density functional theory (KSDFT), followed by diagonalization of the effective Hamiltonian to include static correlation. MSDFT can be regarded as a hybrid of wave function and density functional theory. The method is built on and makes use of the current approximate density functional developed in KSDFT, yet it retains its computational efficiency to treat strongly correlated systems that are problematic for KSDFT but too large for accurate WFT. The results presented in this work show that MSDFT can be applied to photochemical processes involving conical intersections.

Delta function excitation of waves in the earth's ionosphere

NASA Technical Reports Server (NTRS)

Vidmar, R. J.; Crawford, F. W.; Harker, K. J.

1983-01-01

Excitation of the earth's ionosphere by delta function current sheets is considered, and the temporal and spatial evolution of wave packets is analyzed for a two-component collisional F2 layer. Approximations of an inverse Fourier-Laplace transform via saddle point methods provide plots of typical wave packets. These illustrate cold plasma wave theory and may be used as a diagnostic tool since it is possible to relate specific features, e.g., the frequency of a modulation envelope, to plasma parameters such as the electron cyclotron frequency. It is also possible to deduce the propagation path length and orientation of a remote radio beacon.

Unified double- and single-sided homogeneous Green’s function representations

PubMed Central

van der Neut, Joost; Slob, Evert

2016-01-01

In wave theory, the homogeneous Green’s function consists of the impulse response to a point source, minus its time-reversal. It can be represented by a closed boundary integral. In many practical situations, the closed boundary integral needs to be approximated by an open boundary integral because the medium of interest is often accessible from one side only. The inherent approximations are acceptable as long as the effects of multiple scattering are negligible. However, in case of strongly inhomogeneous media, the effects of multiple scattering can be severe. We derive double- and single-sided homogeneous Green’s function representations. The single-sided representation applies to situations where the medium can be accessed from one side only. It correctly handles multiple scattering. It employs a focusing function instead of the backward propagating Green’s function in the classical (double-sided) representation. When reflection measurements are available at the accessible boundary of the medium, the focusing function can be retrieved from these measurements. Throughout the paper, we use a unified notation which applies to acoustic, quantum-mechanical, electromagnetic and elastodynamic waves. We foresee many interesting applications of the unified single-sided homogeneous Green’s function representation in holographic imaging and inverse scattering, time-reversed wave field propagation and interferometric Green’s function retrieval. PMID:27436983

Unified double- and single-sided homogeneous Green's function representations

NASA Astrophysics Data System (ADS)

Wapenaar, Kees; van der Neut, Joost; Slob, Evert

2016-06-01

In wave theory, the homogeneous Green's function consists of the impulse response to a point source, minus its time-reversal. It can be represented by a closed boundary integral. In many practical situations, the closed boundary integral needs to be approximated by an open boundary integral because the medium of interest is often accessible from one side only. The inherent approximations are acceptable as long as the effects of multiple scattering are negligible. However, in case of strongly inhomogeneous media, the effects of multiple scattering can be severe. We derive double- and single-sided homogeneous Green's function representations. The single-sided representation applies to situations where the medium can be accessed from one side only. It correctly handles multiple scattering. It employs a focusing function instead of the backward propagating Green's function in the classical (double-sided) representation. When reflection measurements are available at the accessible boundary of the medium, the focusing function can be retrieved from these measurements. Throughout the paper, we use a unified notation which applies to acoustic, quantum-mechanical, electromagnetic and elastodynamic waves. We foresee many interesting applications of the unified single-sided homogeneous Green's function representation in holographic imaging and inverse scattering, time-reversed wave field propagation and interferometric Green's function retrieval.

Response functions for dimers and square-symmetric molecules in four-wave-mixing experiments with polarized light

NASA Astrophysics Data System (ADS)

Smith, Eric Ryan; Farrow, Darcie A.; Jonas, David M.

2005-07-01

Four-wave-mixing nonlinear-response functions are given for intermolecular and intramolecular vibrations of a perpendicular dimer and intramolecular vibrations of a square-symmetric molecule containing a doubly degenerate state. A two-dimensional particle-in-a-box model is used to approximate the electronic wave functions and obtain harmonic potentials for nuclear motion. Vibronic interactions due to symmetry-lowering distortions along Jahn-Teller active normal modes are discussed. Electronic dephasing due to nuclear motion along both symmetric and asymmetric normal modes is included in these response functions, but population transfer between states is not. As an illustration, these response functions are used to predict the pump-probe polarization anisotropy in the limit of impulsive excitation.

Adaptive focusing of laser radiation onto a rough reflecting surface through the turbulent and nonlinear atmosphere

NASA Astrophysics Data System (ADS)

Vorontsov, Mikhail A.; Kolosov, Valeriy V.

2004-12-01

Target-in-the-loop (TIL) wave propagation geometry represents perhaps the most challenging case for adaptive optics applications that are related with maximization of irradiance power density on extended remotely located surfaces in the presence of dynamically changing refractive index inhomogeneities in the propagation medium. We introduce a TIL propagation model that uses a combination of the parabolic equation describing outgoing wave propagation, and the equation describing evolution of the mutual coherence function (MCF) for the backscattered (returned) wave. The resulting evolution equation for the MCF is further simplified by the use of the smooth refractive index approximation. This approximation enables derivation of the transport equation for the returned wave brightness function, analyzed here using method characteristics (brightness function trajectories). The equations for the brightness function trajectories (ray equations) can be efficiently integrated numerically. We also consider wavefront sensors that perform sensing of speckle-averaged characteristics of the wavefront phase (TIL sensors). Analysis of the wavefront phase reconstructed from Shack-Hartmann TIL sensor measurements shows that an extended target introduces a phase modulation (target-induced phase) that cannot be easily separated from the atmospheric turbulence-related phase aberrations. We also show that wavefront sensing results depend on the extended target shape, surface roughness, and the outgoing beam intensity distribution on the target surface.

Statistical properties and correlation functions for drift waves

NASA Technical Reports Server (NTRS)

Horton, W.

1986-01-01

The dissipative one-field drift wave equation is solved using the pseudospectral method to generate steady-state fluctuations. The fluctuations are analyzed in terms of space-time correlation functions and modal probability distributions. Nearly Gaussian statistics and exponential decay of the two-time correlation functions occur in the presence of electron dissipation, while in the absence of electron dissipation long-lived vortical structures occur. Formulas from renormalized, Markovianized statistical turbulence theory are given in a local approximation to interpret the dissipative turbulence.

Tsunami Wave Run-up on a Vertical Wall in Tidal Environment

NASA Astrophysics Data System (ADS)

Didenkulova, Ira; Pelinovsky, Efim

2018-04-01

We solve analytically a nonlinear problem of shallow water theory for the tsunami wave run-up on a vertical wall in tidal environment. Shown that the tide can be considered static in the process of tsunami wave run-up. In this approximation, it is possible to obtain the exact solution for the run-up height as a function of the incident wave height. This allows us to investigate the tide influence on the run-up characteristics.

Microwave beam broadening due to turbulent plasma density fluctuations within the limit of the Born approximation and beyond

NASA Astrophysics Data System (ADS)

Köhn, A.; Guidi, L.; Holzhauer, E.; Maj, O.; Poli, E.; Snicker, A.; Weber, H.

2018-07-01

Plasma turbulence, and edge density fluctuations in particular, can under certain conditions broaden the cross-section of injected microwave beams significantly. This can be a severe problem for applications relying on well-localized deposition of the microwave power, like the control of MHD instabilities. Here we investigate this broadening mechanism as a function of fluctuation level, background density and propagation length in a fusion-relevant scenario using two numerical codes, the full-wave code IPF-FDMC and the novel wave kinetic equation solver WKBeam. The latter treats the effects of fluctuations using a statistical approach, based on an iterative solution of the scattering problem (Born approximation). The full-wave simulations are used to benchmark this approach. The Born approximation is shown to be valid over a large parameter range, including ITER-relevant scenarios.

A high-order time-parallel scheme for solving wave propagation problems via the direct construction of an approximate time-evolution operator

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

Haut, T. S.; Babb, T.; Martinsson, P. G.

2015-06-16

Our manuscript demonstrates a technique for efficiently solving the classical wave equation, the shallow water equations, and, more generally, equations of the form ∂u/∂t=Lu∂u/∂t=Lu, where LL is a skew-Hermitian differential operator. The idea is to explicitly construct an approximation to the time-evolution operator exp(τL)exp(τL) for a relatively large time-step ττ. Recently developed techniques for approximating oscillatory scalar functions by rational functions, and accelerated algorithms for computing functions of discretized differential operators are exploited. Principal advantages of the proposed method include: stability even for large time-steps, the possibility to parallelize in time over many characteristic wavelengths and large speed-ups over existingmore » methods in situations where simulation over long times are required. Numerical examples involving the 2D rotating shallow water equations and the 2D wave equation in an inhomogenous medium are presented, and the method is compared to the 4th order Runge–Kutta (RK4) method and to the use of Chebyshev polynomials. The new method achieved high accuracy over long-time intervals, and with speeds that are orders of magnitude faster than both RK4 and the use of Chebyshev polynomials.« less

A diffraction correction for storage and loss moduli imaging using radiation force based elastography.

PubMed

Budelli, Eliana; Brum, Javier; Bernal, Miguel; Deffieux, Thomas; Tanter, Mickaël; Lema, Patricia; Negreira, Carlos; Gennisson, Jean-Luc

2017-01-07

Noninvasive evaluation of the rheological behavior of soft tissues may provide an important diagnosis tool. Nowadays, available commercial ultrasound systems only provide shear elasticity estimation by shear wave speed assessment under the hypothesis of a purely elastic model. However, to fully characterize the rheological behavior of tissues, given by its storage (G') and loss (G″) moduli, it is necessary to estimate both: shear wave speed and shear wave attenuation. Most elastography techniques use the acoustic radiation force to generate shear waves. For this type of source the shear waves are not plane and a diffraction correction is needed to properly estimate the shear wave attenuation. The use of a cylindrical wave approximation to evaluate diffraction has been proposed by other authors before. Here the validity of such approximation is numerically and experimentally revisited. Then, it is used to generate images of G' and G″ in heterogeneous viscoelastic mediums. A simulation algorithm based on the anisotropic and viscoelastic Green's function was used to establish the validity of the cylindrical approximation. Moreover, two experiments were carried out: a transient elastography experiment where plane shear waves were generated using a vibrating plate and a SSI experiment that uses the acoustic radiation force to generate shear waves. For both experiments the shear wave propagation was followed with an ultrafast ultrasound scanner. Then, the shear wave velocity and shear wave attenuation were recovered from the phase and amplitude decay versus distance respectively. In the SSI experiment the cylindrical approximation was applied to correct attenuation due to diffraction effects. The numerical and experimental results validate the use of a cylindrical correction to assess shear wave attenuation. Finally, by applying the cylindrical correction G' and G″ images were generated in heterogeneous phantoms and a preliminary in vivo feasibility study was carried out in the human liver.

A diffraction correction for storage and loss moduli imaging using radiation force based elastography

NASA Astrophysics Data System (ADS)

Budelli, Eliana; Brum, Javier; Bernal, Miguel; Deffieux, Thomas; Tanter, Mickaël; Lema, Patricia; Negreira, Carlos; Gennisson, Jean-Luc

2017-01-01

Noninvasive evaluation of the rheological behavior of soft tissues may provide an important diagnosis tool. Nowadays, available commercial ultrasound systems only provide shear elasticity estimation by shear wave speed assessment under the hypothesis of a purely elastic model. However, to fully characterize the rheological behavior of tissues, given by its storage (G‧) and loss (G″) moduli, it is necessary to estimate both: shear wave speed and shear wave attenuation. Most elastography techniques use the acoustic radiation force to generate shear waves. For this type of source the shear waves are not plane and a diffraction correction is needed to properly estimate the shear wave attenuation. The use of a cylindrical wave approximation to evaluate diffraction has been proposed by other authors before. Here the validity of such approximation is numerically and experimentally revisited. Then, it is used to generate images of G‧ and G″ in heterogeneous viscoelastic mediums. A simulation algorithm based on the anisotropic and viscoelastic Green’s function was used to establish the validity of the cylindrical approximation. Moreover, two experiments were carried out: a transient elastography experiment where plane shear waves were generated using a vibrating plate and a SSI experiment that uses the acoustic radiation force to generate shear waves. For both experiments the shear wave propagation was followed with an ultrafast ultrasound scanner. Then, the shear wave velocity and shear wave attenuation were recovered from the phase and amplitude decay versus distance respectively. In the SSI experiment the cylindrical approximation was applied to correct attenuation due to diffraction effects. The numerical and experimental results validate the use of a cylindrical correction to assess shear wave attenuation. Finally, by applying the cylindrical correction G‧ and G″ images were generated in heterogeneous phantoms and a preliminary in vivo feasibility study was carried out in the human liver.

Results of an ISEE-1 experiment to study the interactions between energetic particles and discrete VLF waves in the magnetosphere

NASA Technical Reports Server (NTRS)

1980-01-01

Despite the malfunctioning of the digital portion of the experiment which is encoding the absolute amplitude of the wave spectrum with a fixed bias of approximately 20 dB, the analog portion of the instrument is acquiring excellent data concerning the wave function and relative amplitude. Results obtained over a 2-year period which have important implications for magnetospheric wave-particle interactions are examined in the areas of emission generation by nonconducted coherent waves, and cold plasma distribution in the inner magnetosphere.

The relationship between loudness intensity functions and the click-ABR wave V latency.

PubMed

Serpanos, Y C; O'Malley, H; Gravel, J S

1997-10-01

To assess the relationship of loudness growth and the click-evoked auditory brain stem response (ABR) wave V latency-intensity function (LIF) in listeners with normal hearing or cochlear hearing loss. The effect of hearing loss configuration on the intensity functions was also examined. Behavioral and electrophysiological intensity functions were obtained using click stimuli of comparable intensities in listeners with normal hearing (Group I; n = 10), and cochlear hearing loss of flat (Group II; n = 10) or sloping (Group III; n = 10) configurations. Individual intensity functions were obtained from measures of loudness growth using the psychophysical methods of absolute magnitude estimation and production of loudness (geometrically averaged to provide the measured loudness function), and from the wave V latency measures of the ABR. Slope analyses for the behavioral and electrophysiological intensity functions were separately performed by group. The loudness growth functions for the groups with cochlear hearing loss approximated the normal function at high intensities, with overall slope values consistent with those reported from previous psychophysical research. The ABR wave V LIF for the group with a flat configuration of cochlear hearing loss approximated the normal function at high intensities, and was displaced parallel to the normal function for the group with sloping configuration. The relationship between the behavioral and electrophysiological intensity functions was examined at individual intensities across the range of the functions for each subject. A significant relationship was obtained between loudness and the ABR wave V LIFs for the groups with normal hearing and flat configuration of cochlear hearing loss; the association was not significant (p = 0.10) for the group with a sloping configuration of cochlear hearing loss. The results of this study established a relationship between loudness and the ABR wave V latency for listeners with normal hearing, and flat cochlear hearing loss. In listeners with a sloping configuration of cochlear hearing loss, the relationship was not significant. This suggests that the click-evoked ABR may be used to estimate loudness growth at least for individuals with normal hearing and those with a flat configuration of cochlear hearing loss. Predictive equations were derived to estimate loudness growth for these groups. The use of frequency-specific stimuli may provide more precise information on the nature of the relationship between loudness growth and the ABR wave V latency, particularly for listeners with sloping configurations of cochlear hearing loss.

On the arbitrary l-wave solutions of the deformed hyperbolic manning-rosen potential including an improved approximation to the orbital centrifugal term

NASA Astrophysics Data System (ADS)

Xu, Chun-Long; Zhang, Min-Cang

2017-01-01

The arbitrary l-wave solutions to the Schrödinger equation for the deformed hyperbolic Manning-Rosen potential is investigated analytically by using the Nikiforov-Uvarov method, the centrifugal term is treated with an improved Greene and Aldrich's approximation scheme. The wavefunctions depend on the deformation parameter q, which is expressed in terms of the Jocobi polynomial or the hypergeometric function. The bound state energy is obtained, and the discrete spectrum is shown to be independent of the deformation parameter q.

Molecular processes in a high temperature shock layer

NASA Technical Reports Server (NTRS)

Guberman, S. L.

1985-01-01

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

Effects of dust size distribution on dust acoustic waves in two-dimensional unmagnetized dusty plasma

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

He Guangjun; Duan Wenshan; Tian Duoxiang

2008-04-15

For unmagnetized dusty plasma with many different dust grain species containing both hot isothermal electrons and ions, both the linear dispersion relation and the Kadomtsev-Petviashvili equation for small, but finite amplitude dust acoustic waves are obtained. The linear dispersion relation is investigated numerically. Furthermore, the variations of amplitude, width, and propagation velocity of the nonlinear solitary wave with an arbitrary dust size distribution function are studied as well. Moreover, both the power law distribution and the Gaussian distribution are approximately simulated by using appropriate arbitrary dust size distribution functions.

76 FR 71036 - Agency Information Collection Request. 30-Day Public Comment Request

Federal Register 2010, 2011, 2012, 2013, 2014

2011-11-16

... performance of the agency's functions; (2) the accuracy of the estimated burden; (3) ways to enhance the... three waves of in- person data collection collected from incarcerated and released fathers and their... months post-baseline in five sites. A fourth wave of data collection at approximately 34 months, will be...

76 FR 51980 - Agency Information Collection Request. 60-Day Public Comment Request

Federal Register 2010, 2011, 2012, 2013, 2014

2011-08-19

... collection for the proper performance of the agency's functions; (2) the accuracy of the estimated burden; (3... for the evaluation will come from three waves of in- person data collection collected from... follow-up surveys at approximately 9 and 18 months post-baseline in five sites. A fourth wave of data...

Electron number probability distributions for correlated wave functions.

PubMed

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

2007-03-07

Efficient formulas for computing the probability of finding exactly an integer number of electrons in an arbitrarily chosen volume are only known for single-determinant wave functions [E. Cances et al., Theor. Chem. Acc. 111, 373 (2004)]. In this article, an algebraic method is presented that extends these formulas to the case of multideterminant wave functions and any number of disjoint volumes. The derived expressions are applied to compute the probabilities within the atomic domains derived from the space partitioning based on the quantum theory of atoms in molecules. Results for a series of test molecules are presented, paying particular attention to the effects of electron correlation and of some numerical approximations on the computed probabilities.

Numerical Study of Hydrothermal Wave Suppression in Thermocapillary Flow Using a Predictive Control Method

NASA Astrophysics Data System (ADS)

Muldoon, F. H.

2018-04-01

Hydrothermal waves in flows driven by thermocapillary and buoyancy effects are suppressed by applying a predictive control method. Hydrothermal waves arise in the manufacturing of crystals, including the "open boat" crystal growth process, and lead to undesirable impurities in crystals. The open boat process is modeled using the two-dimensional unsteady incompressible Navier-Stokes equations under the Boussinesq approximation and the linear approximation of the surface thermocapillary force. The flow is controlled by a spatially and temporally varying heat flux density through the free surface. The heat flux density is determined by a conjugate gradient optimization algorithm. The gradient of the objective function with respect to the heat flux density is found by solving adjoint equations derived from the Navier-Stokes ones in the Boussinesq approximation. Special attention is given to heat flux density distributions over small free-surface areas and to the maximum admissible heat flux density.

Electron Correlation from the Adiabatic Connection for Multireference Wave Functions

NASA Astrophysics Data System (ADS)

Pernal, Katarzyna

2018-01-01

An adiabatic connection (AC) formula for the electron correlation energy is derived for a broad class of multireference wave functions. The AC expression recovers dynamic correlation energy and assures a balanced treatment of the correlation energy. Coupling the AC formalism with the extended random phase approximation allows one to find the correlation energy only from reference one- and two-electron reduced density matrices. If the generalized valence bond perfect pairing model is employed a simple closed-form expression for the approximate AC formula is obtained. This results in the overall M5 scaling of the computation cost making the method one of the most efficient multireference approaches accounting for dynamic electron correlation also for the strongly correlated systems.

Diagonal Born-Oppenheimer correction for coupled-cluster wave-functions

NASA Astrophysics Data System (ADS)

Shamasundar, K. R.

2018-06-01

We examine how geometry-dependent normalisation freedom of electronic wave-functions affects extraction of a meaningful diagonal Born-Oppenheimer correction (DBOC) to the ground-state Born-Oppenheimer potential energy surface (PES). By viewing this freedom as a kind of gauge-freedom, it is shown that DBOC and the resulting associated mass-dependent adiabatic PES are gauge-invariant quantities. A sum-over-states (SOS) formula for DBOC which explicitly exhibits this invariance is derived. A biorthogonal formulation suitable for DBOC computations using standard unnormalised coupled-cluster (CC) wave-functions is presented. This is shown to lead to a biorthogonal version of SOS formula with similar properties. On this basis, different computational schemes for evaluating DBOC using approximate CC wave-functions are derived. One of this agrees with the formula used in the current literature. The connection to adiabatic-to-diabatic transformations in non-adiabatic dynamics is explored and complications arising from biorthogonal nature of CC theory are identified.

Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed.

PubMed

Perdew, John P; Ruzsinszky, Adrienn; Constantin, Lucian A; Sun, Jianwei; Csonka, Gábor I

2009-04-14

Some fundamental issues in ground-state density functional theory are discussed without equations: (1) The standard Hohenberg-Kohn and Kohn-Sham theorems were proven for a Hamiltonian that is not quite exact for real atoms, molecules, and solids. (2) The density functional for the exchange-correlation energy, which must be approximated, arises from the tendency of electrons to avoid one another as they move through the electron density. (3) In the absence of a magnetic field, either spin densities or total electron density can be used, although the former choice is better for approximations. (4) "Spin contamination" of the determinant of Kohn-Sham orbitals for an open-shell system is not wrong but right. (5) Only to the extent that symmetries of the interacting wave function are reflected in the spin densities should those symmetries be respected by the Kohn-Sham noninteracting or determinantal wave function. Functionals below the highest level of approximations should however sometimes break even those symmetries, for good physical reasons. (6) Simple and commonly used semilocal (lower-level) approximations for the exchange-correlation energy as a functional of the density can be accurate for closed systems near equilibrium and yet fail for open systems of fluctuating electron number. (7) The exact Kohn-Sham noninteracting state need not be a single determinant, but common approximations can fail when it is not. (8) Over an open system of fluctuating electron number, connected to another such system by stretched bonds, semilocal approximations make the exchange-correlation energy and hole-density sum rule too negative. (9) The gap in the exact Kohn-Sham band structure of a crystal underestimates the real fundamental gap but may approximate the first exciton energy in the large-gap limit. (10) Density functional theory is not really a mean-field theory, although it looks like one. The exact functional includes strong correlation, and semilocal approximations often overestimate the strength of static correlation through their semilocal exchange contributions. (11) Only under rare conditions can excited states arise directly from a ground-state theory.

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

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

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

2016-05-14

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

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

NASA Astrophysics Data System (ADS)

Meek, Garrett A.; Levine, Benjamin G.

2016-05-01

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

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

PubMed

Meek, Garrett A; Levine, Benjamin G

2016-05-14

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

P- and S-wave Receiver Function Imaging with Scattering Kernels

NASA Astrophysics Data System (ADS)

Hansen, S. M.; Schmandt, B.

2017-12-01

Full waveform inversion provides a flexible approach to the seismic parameter estimation problem and can account for the full physics of wave propagation using numeric simulations. However, this approach requires significant computational resources due to the demanding nature of solving the forward and adjoint problems. This issue is particularly acute for temporary passive-source seismic experiments (e.g. PASSCAL) that have traditionally relied on teleseismic earthquakes as sources resulting in a global scale forward problem. Various approximation strategies have been proposed to reduce the computational burden such as hybrid methods that embed a heterogeneous regional scale model in a 1D global model. In this study, we focus specifically on the problem of scattered wave imaging (migration) using both P- and S-wave receiver function data. The proposed method relies on body-wave scattering kernels that are derived from the adjoint data sensitivity kernels which are typically used for full waveform inversion. The forward problem is approximated using ray theory yielding a computationally efficient imaging algorithm that can resolve dipping and discontinuous velocity interfaces in 3D. From the imaging perspective, this approach is closely related to elastic reverse time migration. An energy stable finite-difference method is used to simulate elastic wave propagation in a 2D hypothetical subduction zone model. The resulting synthetic P- and S-wave receiver function datasets are used to validate the imaging method. The kernel images are compared with those generated by the Generalized Radon Transform (GRT) and Common Conversion Point stacking (CCP) methods. These results demonstrate the potential of the kernel imaging approach to constrain lithospheric structure in complex geologic environments with sufficiently dense recordings of teleseismic data. This is demonstrated using a receiver function dataset from the Central California Seismic Experiment which shows several dipping interfaces related to the tectonic assembly of this region. Figure 1. Scattering kernel examples for three receiver function phases. A) direct P-to-s (Ps), B) direct S-to-p and C) free-surface PP-to-s (PPs).

Semiclassical approximations in the coherent-state representation

NASA Technical Reports Server (NTRS)

Kurchan, J.; Leboeuf, P.; Saraceno, M.

1989-01-01

The semiclassical limit of the stationary Schroedinger equation in the coherent-state representation is analyzed simultaneously for the groups W1, SU(2), and SU(1,1). A simple expression for the first two orders for the wave function and the associated semiclassical quantization rule is obtained if a definite choice for the classical Hamiltonian and expansion parameter is made. The behavior of the modulus of the wave function, which is a distribution function in a curved phase space, is studied for the three groups. The results are applied to the quantum triaxial rotor.

Deep Impurity States in Gallium Arsenide.

DTIC Science & Technology

1981-10-01

that the wave functions of the so-called slal- is a result of a delicate cancellation process in low impurities can be thought of as a product of an...approximation we can still form- along these lines has been performed for a transi- ally write the impurity wave function as a product tion from the two...be formally written as a known Lucovsky formula. 20 Had we assumed, as product of two terms, one representing the nodal did Lucovsky, that the

Electromagnetic or other directed energy pulse launcher

DOEpatents

Ziolkowski, Richard W.

1990-01-01

The physical realization of new solutions of wave propagation equations, such as Maxwell's equations and the scaler wave equation, produces localized pulses of wave energy such as electromagnetic or acoustic energy which propagate over long distances without divergence. The pulses are produced by driving each element of an array of radiating sources with a particular drive function so that the resultant localized packet of energy closely approximates the exact solutions and behaves the same.

Explicit inclusion of nonlocality in ( d , p ) transfer reactions

DOE PAGES

Titus, L. J.; Nunes, F. M.; Potel, G.

2016-01-06

Traditionally, nucleon-nucleus optical potentials are made local for convenience. In recent work we studied the effects of including nonlocal interactions explicitly in the final state for (d,p) reactions, within the distorted wave Born approximation. Our goal in this work is to develop an improved formalism for nonlocal interactions that includes deuteron breakup and to use it to study the effects of including nonlocal interactions in transfer (d,p) reactions, in both the deuteron and the proton channel. We extend the finite-range adiabatic distorted wave approximation to include nonlocal nucleon optical potentials. We apply our method to (d,p) reactions on 16O, 40Ca,more » 48Ca, 126Sn, 132Sn, and 208Pb at 10, 20 and 50 MeV. Here, we find that nonlocality in the deuteron scattering state reduces the amplitude of the wave function in the nuclear interior, and shifts the wave function outward. In many cases, this has the effect of increasing the transfer cross section at the first peak of the angular distributions. This increase was most significant for heavy targets and for reactions at high energies. Lastly, our systematic study shows that, if only local optical potentials are used in the analysis of experimental (d, p) transfer cross sections, the extracted spectroscopic factors may be incorrect by up to 40% due to the local approximation.« less

Fully- and weakly-nonlinear biperiodic traveling waves in shallow water

NASA Astrophysics Data System (ADS)

Hirakawa, Tomoaki; Okamura, Makoto

2018-04-01

We directly calculate fully nonlinear traveling waves that are periodic in two independent horizontal directions (biperiodic) in shallow water. Based on the Riemann theta function, we also calculate exact periodic solutions to the Kadomtsev-Petviashvili (KP) equation, which can be obtained by assuming weakly-nonlinear, weakly-dispersive, weakly-two-dimensional waves. To clarify how the accuracy of the biperiodic KP solution is affected when some of the KP approximations are not satisfied, we compare the fully- and weakly-nonlinear periodic traveling waves of various wave amplitudes, wave depths, and interaction angles. As the interaction angle θ decreases, the wave frequency and the maximum wave height of the biperiodic KP solution both increase, and the central peak sharpens and grows beyond the height of the corresponding direct numerical solutions, indicating that the biperiodic KP solution cannot qualitatively model direct numerical solutions for θ ≲ 45^\\circ . To remedy the weak two-dimensionality approximation, we apply the correction of Yeh et al (2010 Eur. Phys. J. Spec. Top. 185 97-111) to the biperiodic KP solution, which substantially improves the solution accuracy and results in wave profiles that are indistinguishable from most other cases.

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.

Efficient evaluation of Coulomb integrals in a mixed Gaussian and plane-wave basis using the density fitting and Cholesky decomposition.

PubMed

Čársky, Petr; Čurík, Roman; Varga, Štefan

2012-03-21

The objective of this paper is to show that the density fitting (resolution of the identity approximation) can also be applied to Coulomb integrals of the type (k(1)(1)k(2)(1)|g(1)(2)g(2)(2)), where k and g symbols refer to plane-wave functions and gaussians, respectively. We have shown how to achieve the accuracy of these integrals that is needed in wave-function MO and density functional theory-type calculations using mixed Gaussian and plane-wave basis sets. The crucial issues for achieving such a high accuracy are application of constraints for conservation of the number electrons and components of the dipole moment, optimization of the auxiliary basis set, and elimination of round-off errors in the matrix inversion. © 2012 American Institute of Physics

On the asymptotic evolution of finite energy Airy wave functions.

PubMed

Chamorro-Posada, P; Sánchez-Curto, J; Aceves, A B; McDonald, G S

2015-06-15

In general, there is an inverse relation between the degree of localization of a wave function of a certain class and its transform representation dictated by the scaling property of the Fourier transform. We report that in the case of finite energy Airy wave packets a simultaneous increase in their localization in the direct and transform domains can be obtained as the apodization parameter is varied. One consequence of this is that the far-field diffraction rate of a finite energy Airy beam decreases as the beam localization at the launch plane increases. We analyze the asymptotic properties of finite energy Airy wave functions using the stationary phase method. We obtain one dominant contribution to the long-term evolution that admits a Gaussian-like approximation, which displays the expected reduction of its broadening rate as the input localization is increased.

Orthogonality of embedded wave functions for different states in frozen-density embedding theory

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

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 mathematicalmore » 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.« less

Analytical expressions for the log-amplitude correlation function of a plane wave through anisotropic atmospheric refractive turbulence.

PubMed

Gudimetla, V S Rao; Holmes, Richard B; Smith, Carey; Needham, Gregory

2012-05-01

The effect of anisotropic Kolmogorov turbulence on the log-amplitude correlation function for plane-wave fields is investigated using analysis, numerical integration, and simulation. A new analytical expression for the log-amplitude correlation function is derived for anisotropic Kolmogorov turbulence. The analytic results, based on the Rytov approximation, agree well with a more general wave-optics simulation based on the Fresnel approximation as well as with numerical evaluations, for low and moderate strengths of turbulence. The new expression reduces correctly to previously published analytic expressions for isotropic turbulence. The final results indicate that, as asymmetry becomes greater, the Rytov variance deviates from that given by the standard formula. This deviation becomes greater with stronger turbulence, up to moderate turbulence strengths. The anisotropic effects on the log-amplitude correlation function are dominant when the separation of the points is within the Fresnel length. In the direction of stronger turbulence, there is an enhanced dip in the correlation function at a separation close to the Fresnel length. The dip is diminished in the weak-turbulence axis, suggesting that energy redistribution via focusing and defocusing is dominated by the strong-turbulence axis. The new analytical expression is useful when anisotropy is observed in relevant experiments. © 2012 Optical Society of America

Variationally consistent approximation scheme for charge transfer

NASA Technical Reports Server (NTRS)

Halpern, A. M.

1978-01-01

The author has developed a technique for testing various charge-transfer approximation schemes for consistency with the requirements of the Kohn variational principle for the amplitude to guarantee that the amplitude is correct to second order in the scattering wave functions. Applied to Born-type approximations for charge transfer it allows the selection of particular groups of first-, second-, and higher-Born-type terms that obey the consistency requirement, and hence yield more reliable approximation to the amplitude.

Uniform analytic approximation of Wigner rotation matrices

NASA Astrophysics Data System (ADS)

Hoffmann, Scott E.

2018-02-01

We derive the leading asymptotic approximation, for low angle θ, of the Wigner rotation matrix elements, dm1m2 j(θ ) , uniform in j, m1, and m2. The result is in terms of a Bessel function of integer order. We numerically investigate the error for a variety of cases and find that the approximation can be useful over a significant range of angles. This approximation has application in the partial wave analysis of wavepacket scattering.

Absorption, scattering, and radiation force efficiencies in the longitudinal wave scattering by a small viscoelastic particle in an isotropic solid.

PubMed

Lopes, J H; Leão-Neto, J P; Silva, G T

2017-11-01

Analytical expressions of the absorption, scattering, and elastic radiation force efficiency factors are derived for the longitudinal plane wave scattering by a small viscoelastic particle in a lossless solid matrix. The particle is assumed to be much smaller than the incident wavelength, i.e., the so-called long-wavelength (Rayleigh) approximation. The efficiencies are dimensionless quantities that represent the absorbed and scattering powers and the elastic radiation force on the particle. In the quadrupole approximation, they are expressed in terms of contrast functions (bulk and shear moduli, and density) between the particle and solid matrix. The results for a high-density polyethylene particle embedded in an aluminum matrix agree with those obtained with the partial wave expansion method. Additionally, the connection between the elastic radiation force and forward scattering function is established through the optical theorem. The present results should be useful for ultrasound characterization of particulate composites, and the development of implanted devices activated by radiation force.

Adaptation of the projector-augmented-wave formalism to the treatment of orbital-dependent exchange-correlation functionals

NASA Astrophysics Data System (ADS)

Xu, Xiao; Holzwarth, N. A. W.

2011-10-01

This paper presents the formulation and numerical implementation of a self-consistent treatment of orbital-dependent exchange-correlation functionals within the projector-augmented-wave method of Blöchl [Phys. Rev. BPRBMDO1098-012110.1103/PhysRevB.50.17953 50, 17953 (1994)] for electronic structure calculations. The methodology is illustrated with binding energy curves for C in the diamond structure and LiF in the rock salt structure, by comparing results from the Hartree-Fock (HF) formalism and the optimized effective potential formalism in the so-called KLI approximation [Krieger, Li, and Iafrate, Phys. Rev. APLRAAN1050-294710.1103/PhysRevA.45.101 45, 101 (1992)] with those of the local density approximation. While the work here uses pure Fock exchange only, the formalism can be extended to treat orbital-dependent functionals more generally.

Alfven waves in spiral interplanetary field

NASA Technical Reports Server (NTRS)

Whang, Y. C.

1973-01-01

A theoretical study is presented of the Alfven waves in the spiral interplanetary magnetic field. The Alfven waves under consideration are arbitrary, large amplitude, non-monochromatic, microscale waves of any polarization. They superpose on a mesoscale background flow of thermally anisotropic plasma. Using WKB approximation, an analytical solution for the amplitude vectors is obtained as a function of the background flow properties: density, velocity, Alfven speed, thermal anisotropy, and the spiral angel. The necessary condition for the validity of the WKB solution is discussed. The intensity of fluctuations is calculated as a function of heliocentric distance. Relative intensity of fluctuations as compared with the magnitude of the background field has its maximum in the region near l au. Thus outside of this region, the solar wind is less turbulent.

Experimental and theoretical double differential cross sections for electron impact ionization of methane

NASA Astrophysics Data System (ADS)

Yavuz, Murat; Ozer, Zehra Nur; Ulu, Melike; Champion, Christophe; Dogan, Mevlut

2016-04-01

Experimental and theoretical double differential cross sections (DDCSs) for electron-induced ionization of methane (CH4) are here reported for primary energies ranging from 50 eV to 350 eV and ejection angles between 25° and 130°. Experimental DDCSs are compared with theoretical predictions performed within the first Born approximation Coulomb wave. In this model, the initial molecular state is described by using single center wave functions, the incident (scattered) electron being described by a plane wave, while a Coulomb wave function is used for modeling the secondary ejected electron. A fairly good agreement may be observed between theory and experiment with nevertheless an expected systematic overestimation of the theory at low-ejection energies (<50 eV).

The influence of the directional energy distribution on the nonlinear dispersion relation in a random gravity wave field

NASA Technical Reports Server (NTRS)

Huang, N. E.; Tung, C.-C.

1977-01-01

The influence of the directional distribution of wave energy on the dispersion relation is calculated numerically using various directional wave spectrum models. The results indicate that the dispersion relation varies both as a function of the directional energy distribution and the direction of propagation of the wave component under consideration. Furthermore, both the mean deviation and the random scatter from the linear approximation increase as the energy spreading decreases. Limited observational data are compared with the theoretical results. The agreement is favorable.

Drift-wave turbulence and zonal flow generation.

PubMed

Balescu, R

2003-10-01

Drift-wave turbulence in a plasma is analyzed on the basis of the wave Liouville equation, describing the evolution of the distribution function of wave packets (quasiparticles) characterized by position x and wave vector k. A closed kinetic equation is derived for the ensemble-averaged part of this function by the methods of nonequilibrium statistical mechanics. It has the form of a non-Markovian advection-diffusion equation describing coupled diffusion processes in x and k spaces. General forms of the diffusion coefficients are obtained in terms of Lagrangian velocity correlations. The latter are calculated in the decorrelation trajectory approximation, a method recently developed for an accurate measure of the important trapping phenomena of particles in the rugged electrostatic potential. The analysis of individual decorrelation trajectories provides an illustration of the fragmentation of drift-wave structures in the radial direction and the generation of long-wavelength structures in the poloidal direction that are identified as zonal flows.

Capillary wave theory of adsorbed liquid films and the structure of the liquid-vapor interface

NASA Astrophysics Data System (ADS)

MacDowell, Luis G.

2017-08-01

In this paper we try to work out in detail the implications of a microscopic theory for capillary waves under the assumption that the density is given along lines normal to the interface. Within this approximation, which may be justified in terms of symmetry arguments, the Fisk-Widom scaling of the density profile holds for frozen realizations of the interface profile. Upon thermal averaging of capillary wave fluctuations, the resulting density profile yields results consistent with renormalization group calculations in the one-loop approximation. The thermal average over capillary waves may be expressed in terms of a modified convolution approximation where normals to the interface are Gaussian distributed. In the absence of an external field we show that the phenomenological density profile applied to the square-gradient free energy functional recovers the capillary wave Hamiltonian exactly. We extend the theory to the case of liquid films adsorbed on a substrate. For systems with short-range forces, we recover an effective interface Hamiltonian with a film height dependent surface tension that stems from the distortion of the liquid-vapor interface by the substrate, in agreement with the Fisher-Jin theory of short-range wetting. In the presence of long-range interactions, the surface tension picks up an explicit dependence on the external field and recovers the wave vector dependent logarithmic contribution observed by Napiorkowski and Dietrich. Using an error function for the intrinsic density profile, we obtain closed expressions for the surface tension and the interface width. We show the external field contribution to the surface tension may be given in terms of the film's disjoining pressure. From literature values of the Hamaker constant, it is found that the fluid-substrate forces may be able to double the surface tension for films in the nanometer range. The film height dependence of the surface tension described here is in full agreement with results of the capillary wave spectrum obtained recently in computer simulations, and the predicted translation mode of surface fluctuations reproduces to linear order in field strength an exact solution of the density correlation function for the Landau-Ginzburg-Wilson Hamiltonian in an external field.

Dynamic Structure Factor: An Introduction

NASA Astrophysics Data System (ADS)

Sturm, K.

1993-02-01

The doubly differential cross-section for weak inelastic scattering of waves or particles by manybody systems is derived in Born approximation and expressed in terms of the dynamic structure factor according to van Hove. The application of this very general scheme to scattering of neutrons, x-rays and high-energy electrons is discussed briefly. The dynamic structure factor, which is the space and time Fourier transform of the density-density correlation function, is a property of the many-body system independent of the external probe and carries information on the excitation spectrum of the system. The relation of the electronic structure factor to the density-density response function defined in linear-response theory is shown using the fluctuation-dissipation theorem. This is important for calculations, since the response function can be calculated approximately from the independent-particle response function in self-consistent field approximations, such as the random-phase approximation or the local-density approximation of the density functional theory. Since the density-density response function also determines the dielectric function, the dynamic structure can be expressed by the dielectric function.

Continuous opacity from Ne^-

NASA Astrophysics Data System (ADS)

John, T. L.

1996-04-01

Free-free absorption coefficients of the negative neon ion are calculated by the phase-shift approximation based on multiconfiguration Hartree-Fock continuum wave functions. These wave functions accurately account for electron-neon correlation and polarization, and yield scattering cross-sections in excellent agreement with the latest experimental values. The coefficients are expected to give the best current estimates of Ne^- continuous absorption. We find that Ne^- makes only a small contribution (less than 0.3 per cent) to stellar opacities, including hydrogen-deficient stars with enhanced Ne abundances.

An experimental study of the surface elevation probability distribution and statistics of wind-generated waves

NASA Technical Reports Server (NTRS)

Huang, N. E.; Long, S. R.

1980-01-01

Laboratory experiments were performed to measure the surface elevation probability density function and associated statistical properties for a wind-generated wave field. The laboratory data along with some limited field data were compared. The statistical properties of the surface elevation were processed for comparison with the results derived from the Longuet-Higgins (1963) theory. It is found that, even for the highly non-Gaussian cases, the distribution function proposed by Longuet-Higgins still gives good approximations.

Two-photon excitation cross-section in light and intermediate atoms

NASA Technical Reports Server (NTRS)

Omidvar, K.

1980-01-01

The method of explicit summation over the intermediate states is used along with LS coupling to derive an expression for two-photon absorption cross section in light and intermediate atoms in terms of integrals over radial wave functions. Two selection rules, one exact and one approximate, are also derived. In evaluating the radial integrals, for low-lying levels, the Hartree-Fock wave functions, and for high-lying levels, hydrogenic wave functions obtained by the quantum defect method are used. A relationship between the cross section and the oscillator strengths is derived. Cross sections due to selected transitions in nitrogen, oxygen, and chlorine are given. The expression for the cross section is useful in calculating the two-photon absorption in light and intermediate atoms.

A harmonic adiabatic approximation to calculate highly excited vibrational levels of ``floppy molecules''

NASA Astrophysics Data System (ADS)

Lauvergnat, David; Nauts, André; Justum, Yves; Chapuisat, Xavier

2001-04-01

The harmonic adiabatic approximation (HADA), an efficient and accurate quantum method to calculate highly excited vibrational levels of molecular systems, is presented. It is well-suited to applications to "floppy molecules" with a rather large number of atoms (N>3). A clever choice of internal coordinates naturally suggests their separation into active, slow, or large amplitude coordinates q', and inactive, fast, or small amplitude coordinates q″, which leads to an adiabatic (or Born-Oppenheimer-type) approximation (ADA), i.e., the total wave function is expressed as a product of active and inactive total wave functions. However, within the framework of the ADA, potential energy data concerning the inactive coordinates q″ are required. To reduce this need, a minimum energy domain (MED) is defined by minimizing the potential energy surface (PES) for each value of the active variables q', and a quadratic or harmonic expansion of the PES, based on the MED, is used (MED harmonic potential). In other words, the overall picture is that of a harmonic valley about the MED. In the case of only one active variable, we have a minimum energy path (MEP) and a MEP harmonic potential. The combination of the MED harmonic potential and the adiabatic approximation (harmonic adiabatic approximation: HADA) greatly reduces the size of the numerical computations, so that rather large molecules can be studied. In the present article however, the HADA is applied to our benchmark molecule HCN/CNH, to test the validity of the method. Thus, the HADA vibrational energy levels are compared and are in excellent agreement with the ADA calculations (adiabatic approximation with the full PES) of Light and Bačić [J. Chem. Phys. 87, 4008 (1987)]. Furthermore, the exact harmonic results (exact calculations without the adiabatic approximation but with the MEP harmonic potential) are compared to the exact calculations (without any sort of approximation). In addition, we compare the densities of the bending motion during the HCN/CNH isomerization, computed with the HADA and the exact wave function.

Wave turbulence in shallow water models.

PubMed

Clark di Leoni, P; Cobelli, P J; Mininni, P D

2014-06-01

We study wave turbulence in shallow water flows in numerical simulations using two different approximations: the shallow water model and the Boussinesq model with weak dispersion. The equations for both models were solved using periodic grids with up to 2048{2} points. In all simulations, the Froude number varies between 0.015 and 0.05, while the Reynolds number and level of dispersion are varied in a broader range to span different regimes. In all cases, most of the energy in the system remains in the waves, even after integrating the system for very long times. For shallow flows, nonlinear waves are nondispersive and the spectrum of potential energy is compatible with ∼k{-2} scaling. For deeper (Boussinesq) flows, the nonlinear dispersion relation as directly measured from the wave and frequency spectrum (calculated independently) shows signatures of dispersion, and the spectrum of potential energy is compatible with predictions of weak turbulence theory, ∼k{-4/3}. In this latter case, the nonlinear dispersion relation differs from the linear one and has two branches, which we explain with a simple qualitative argument. Finally, we study probability density functions of the surface height and find that in all cases the distributions are asymmetric. The probability density function can be approximated by a skewed normal distribution as well as by a Tayfun distribution.

Applicability of Kinematic and Diffusive models for mud-flows: a steady state analysis

NASA Astrophysics Data System (ADS)

Di Cristo, Cristiana; Iervolino, Michele; Vacca, Andrea

2018-04-01

The paper investigates the applicability of Kinematic and Diffusive Wave models for mud-flows with a power-law shear-thinning rheology. In analogy with a well-known approach for turbulent clear-water flows, the study compares the steady flow depth profiles predicted by approximated models with those of the Full Dynamic Wave one. For all the models and assuming an infinitely wide channel, the analytical solution of the flow depth profiles, in terms of hypergeometric functions, is derived. The accuracy of the approximated models is assessed by computing the average, along the channel length, of the errors, for several values of the Froude and kinematic wave numbers. Assuming the threshold value of the error equal to 5%, the applicability conditions of the two approximations have been individuated for several values of the power-law exponent, showing a crucial role of the rheology. The comparison with the clear-water results indicates that applicability criteria for clear-water flows do not apply to shear-thinning fluids, potentially leading to an incorrect use of approximated models if the rheology is not properly accounted for.

Calculation of the total electron excitation cross section in the Born approximation using Slater wave functions for the Li (2s yields 2p), Li (2s yields 3p), Na (3s yields 4p), Mg (3p yields 4s), Ca (4s yields 4p) and K (4s yields 4p) excitations. M.S. Thesis

NASA Technical Reports Server (NTRS)

Simsic, P. L.

1974-01-01

Excitation of neutral atoms by inelastic scattering of incident electrons in gaseous nebulae were investigated using Slater Wave functions to describe the initial and final states of the atom. Total cross sections using the Born Approximation are calculated for: Li(2s yields 2p), Na(3s yields 4p), k(4s yields 4p). The intensity of emitted radiation from gaseous nebulae is also calculated, and Maxwell distribution is employed to average the kinetic energy of electrons.

Exact exchange-correlation potentials of singlet two-electron systems

NASA Astrophysics Data System (ADS)

Ryabinkin, Ilya G.; Ospadov, Egor; Staroverov, Viktor N.

2017-10-01

We suggest a non-iterative analytic method for constructing the exchange-correlation potential, v XC ( r ) , of any singlet ground-state two-electron system. The method is based on a convenient formula for v XC ( r ) in terms of quantities determined only by the system's electronic wave function, exact or approximate, and is essentially different from the Kohn-Sham inversion technique. When applied to Gaussian-basis-set wave functions, the method yields finite-basis-set approximations to the corresponding basis-set-limit v XC ( r ) , whereas the Kohn-Sham inversion produces physically inappropriate (oscillatory and divergent) potentials. The effectiveness of the procedure is demonstrated by computing accurate exchange-correlation potentials of several two-electron systems (helium isoelectronic series, H2, H3 + ) using common ab initio methods and Gaussian basis sets.

The FLAME-slab method for electromagnetic wave scattering in aperiodic slabs

NASA Astrophysics Data System (ADS)

Mansha, Shampy; Tsukerman, Igor; Chong, Y. D.

2017-12-01

The proposed numerical method, "FLAME-slab," solves electromagnetic wave scattering problems for aperiodic slab structures by exploiting short-range regularities in these structures. The computational procedure involves special difference schemes with high accuracy even on coarse grids. These schemes are based on Trefftz approximations, utilizing functions that locally satisfy the governing differential equations, as is done in the Flexible Local Approximation Method (FLAME). Radiation boundary conditions are implemented via Fourier expansions in the air surrounding the slab. When applied to ensembles of slab structures with identical short-range features, such as amorphous or quasicrystalline lattices, the method is significantly more efficient, both in runtime and in memory consumption, than traditional approaches. This efficiency is due to the fact that the Trefftz functions need to be computed only once for the whole ensemble.

Transition operators in electromagnetic-wave diffraction theory. II - Applications to optics

NASA Technical Reports Server (NTRS)

Hahne, G. E.

1993-01-01

The theory developed by Hahne (1992) for the diffraction of time-harmonic electromagnetic waves from fixed obstacles is briefly summarized and extended. Applications of the theory are considered which comprise, first, a spherical harmonic expansion of the so-called radiation impedance operator in the theory, for a spherical surface, and second, a reconsideration of familiar short-wavelength approximation from the new standpoint, including a derivation of the so-called physical optics method on the basis of quasi-planar approximation to the radiation impedance operator, augmented by the method of stationary phase. The latter includes a rederivation of the geometrical optics approximation for the complete Green's function for the electromagnetic field in the presence of a smooth- and a convex-surfaced perfectly electrically conductive obstacle.

Phase fluctuations model for EM wave propagation through solar scintillation at superior solar conjunction

NASA Astrophysics Data System (ADS)

Xu, Guanjun; Song, Zhaohui

2017-04-01

Traveling solar wind disturbances have a significant influence on radio wave characteristics during the superior solar conjunction communication. This paper considers the impact of solar scintillation on phase fluctuations of electromagnetic (EM) wave propagation during the superior solar conjunction. Based on the Geometric Optics approximation, the close-form approximation model for phase fluctuations is developed. Both effects of anisotropic temporal variations function of plasma irregularities and their power spectrum are presented and analyzed numerically. It is found that phase fluctuations rapidly decrease with increasing Sun-Earth-Probe angle and decrease with increasing frequency at the rate of 1/f2. Moreover, the role of various features of the solar wind irregularities and their influence on the EM wave characteristic parameters is studied and discussed. Finally, we study the phase fluctuations of typical cases in order to better understand the impact of phase fluctuations in future deep space communication scenarios during solar conjunction periods.

Photoelectron wave function in photoionization: Plane wave or Coulomb wave? [Does photoionization of neutral targets produce Coulomb or plane waves?

DOE PAGES

Gozem, Samer; Gunina, Anastasia O.; Ichino, Takatoshi; ...

2015-10-28

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 photoelectronmore » 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. Finally, 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.« less

Tidal waves within the thermosphere. [emphasizing wave dissipation and diffusion

NASA Technical Reports Server (NTRS)

Volland, H.; Mayr, H. G.

1974-01-01

The eigenfunctions of the atmosphere (the Hough functions within the lower atmosphere below about 100 km) change their structure and their propagation characteristics within the thermosphere due to dissipation effects such as heat conduction, viscosity, and ion drag. Wave dissipation can be parameterized to a first-order approximation by a complex frequency, the imaginary term of which simulates an effective ion drag force. It is shown how the equivalent depth, the attenuation, and the vertical wavelength of the predominant symmetric diurnal tidal modes change with height as functions of effective ion drag. The boundary conditions of tidal waves are discussed, and asymptotic solutions for the wave parameters like pressure, density, temperature, and wind generated by a heat input proportional to the mean pressure are given. Finally, diffusion effects upon the minor constituents within the thermosphere are described.

Diffraction and geometrical optical transfer functions: calculation time comparison

NASA Astrophysics Data System (ADS)

Díaz, José Antonio; Mahajan, Virendra N.

2017-08-01

In a recent paper, we compared the diffraction and geometrical optical transfer functions (OTFs) of an optical imaging system, and showed that the GOTF approximates the DOTF within 10% when a primary aberration is about two waves or larger [Appl. Opt., 55, 3241-3250 (2016)]. In this paper, we determine and compare the times to calculate the DOTF by autocorrelation or digital autocorrelation of the pupil function, and by a Fourier transform (FT) of the point-spread function (PSF); and the GOTF by a FT of the geometrical PSF and its approximation, the spot diagram. Our starting point for calculating the DOTF is the wave aberrations of the system in its pupil plane, and the ray aberrations in the image plane for the GOTF. The numerical results for primary aberrations and a typical imaging system show that the direct integrations are slow, but the calculation of the DOTF by a FT of the PSF is generally faster than the GOTF calculation by a FT of the spot diagram.

Site-occupation embedding theory using Bethe ansatz local density approximations

NASA Astrophysics Data System (ADS)

Senjean, Bruno; Nakatani, Naoki; Tsuchiizu, Masahisa; Fromager, Emmanuel

2018-06-01

Site-occupation embedding theory (SOET) is an alternative formulation of density functional theory (DFT) for model Hamiltonians where the fully interacting Hubbard problem is mapped, in principle exactly, onto an impurity-interacting (rather than a noninteracting) one. It provides a rigorous framework for combining wave-function (or Green function)-based methods with DFT. In this work, exact expressions for the per-site energy and double occupation of the uniform Hubbard model are derived in the context of SOET. As readily seen from these derivations, the so-called bath contribution to the per-site correlation energy is, in addition to the latter, the key density functional quantity to model in SOET. Various approximations based on Bethe ansatz and perturbative solutions to the Hubbard and single-impurity Anderson models are constructed and tested on a one-dimensional ring. The self-consistent calculation of the embedded impurity wave function has been performed with the density-matrix renormalization group method. It has been shown that promising results are obtained in specific regimes of correlation and density. Possible further developments have been proposed in order to provide reliable embedding functionals and potentials.

3D MHD Simulations of Waves Excited in an Accretion Disk by a Rotating Magnetized Star

NASA Astrophysics Data System (ADS)

Lovelace, R. V. E.; Romanova, M. M.

2014-01-01

We present results of global 3D MHD simulations of warp and density waves in accretion disks excited by a rotating star with a misaligned dipole magnetic field. A wide range of cases are considered. We find for example that if the star's magnetosphere corotates approximately with the inner disk, then a strong one-arm bending wave or warp forms. The warp corotates with the star and has a maximum amplitude (|zω|/r ~ 0.3) between the corotation radius and the radius of the vertical resonance. If the magnetosphere rotates more slowly than the inner disk, then a bending wave is excited at the disk-magnetosphere boundary, but it does not form a large-scale warp. In this case the angular rotation of the disk [Ω(r,z = 0)] has a maximum as a function of r so that there is an inner region where dΩ/dr > 0. In this region we observe radially trapped density waves in approximate agreement with the theoretical prediction of a Rossby wave instability in this region.

Evaluation of arterial propagation velocity based on the automated analysis of the Pulse Wave Shape

NASA Astrophysics Data System (ADS)

Clara, F. M.; Scandurra, A. G.; Meschino, G. J.; Passoni, L. I.

2011-12-01

This paper proposes the automatic estimation of the arterial propagation velocity from the pulse wave raw records measured in the region of the radial artery. A fully automatic process is proposed to select and analyze typical pulse cycles from the raw data. An adaptive neuro-fuzzy inference system, together with a heuristic search is used to find a functional approximation of the pulse wave. The estimation of the propagation velocity is carried out via the analysis of the functional approximation obtained with the fuzzy model. The analysis of the pulse wave records with the proposed methodology showed small differences compared with the method used so far, based on a strong interaction with the user. To evaluate the proposed methodology, we estimated the propagation velocity in a population of healthy men from a wide range of ages. It has been found in these studies that propagation velocity increases linearly with age and it presents a considerable dispersion of values in healthy individuals. We conclude that this process could be used to evaluate indirectly the propagation velocity of the aorta, which is related to physiological age in healthy individuals and with the expectation of life in cardiovascular patients.

Two-body Schrödinger wave functions in a plane-wave basis via separation of dimensions

NASA Astrophysics Data System (ADS)

Jerke, Jonathan; Poirier, Bill

2018-03-01

Using a combination of ideas, the ground and several excited electronic states of the helium atom and the hydrogen molecule are computed to chemical accuracy—i.e., to within 1-2 mhartree or better. The basic strategy is very different from the standard electronic structure approach in that the full two-electron six-dimensional (6D) problem is tackled directly, rather than starting from a single-electron Hartree-Fock approximation. Electron correlation is thus treated exactly, even though computational requirements remain modest. The method also allows for exact wave functions to be computed, as well as energy levels. From the full-dimensional 6D wave functions computed here, radial distribution functions and radial correlation functions are extracted—as well as a 2D probability density function exhibiting antisymmetry for a single Cartesian component. These calculations support a more recent interpretation of Hund's rule, which states that the lower energy of the higher spin-multiplicity states is actually due to reduced screening, rather than reduced electron-electron repulsion. Prospects for larger systems and/or electron dynamics applications appear promising.

Two-body Schrödinger wave functions in a plane-wave basis via separation of dimensions.

PubMed

Jerke, Jonathan; Poirier, Bill

2018-03-14

Using a combination of ideas, the ground and several excited electronic states of the helium atom and the hydrogen molecule are computed to chemical accuracy-i.e., to within 1-2 mhartree or better. The basic strategy is very different from the standard electronic structure approach in that the full two-electron six-dimensional (6D) problem is tackled directly, rather than starting from a single-electron Hartree-Fock approximation. Electron correlation is thus treated exactly, even though computational requirements remain modest. The method also allows for exact wave functions to be computed, as well as energy levels. From the full-dimensional 6D wave functions computed here, radial distribution functions and radial correlation functions are extracted-as well as a 2D probability density function exhibiting antisymmetry for a single Cartesian component. These calculations support a more recent interpretation of Hund's rule, which states that the lower energy of the higher spin-multiplicity states is actually due to reduced screening, rather than reduced electron-electron repulsion. Prospects for larger systems and/or electron dynamics applications appear promising.

Generalized self-similar unsteady gas flows behind the strong shock wave front

NASA Astrophysics Data System (ADS)

Bogatko, V. I.; Potekhina, E. A.

2018-05-01

Two-dimensional (plane and axially symmetric) nonstationary gas flows behind the front of a strong shock wave are considered. All the gas parameters are functions of the ratio of Cartesian coordinates to some degree of time tn, where n is a self-similarity index. The problem is solved in Lagrangian variables. It is shown that the resulting system of partial differential equations is suitable for constructing an iterative process. ¢he "thin shock layer" method is used to construct an approximate analytical solution of the problem. The limit solution of the problem is constructed. A formula for determining the path traversed by a gas particle in the shock layer along the front of a shock wave is obtained. A system of equations for determining the first approximation corrections is constructed.

Semiclassical wave packet treatment of scattering resonances: application to the delta zero-point energy effect in recombination reactions.

PubMed

Vetoshkin, Evgeny; Babikov, Dmitri

2007-09-28

For the first time Feshbach-type resonances important in recombination reactions are characterized using the semiclassical wave packet method. This approximation allows us to determine the energies, lifetimes, and wave functions of the resonances and also to observe a very interesting correlation between them. Most important is that this approach permits description of a quantum delta-zero-point energy effect in recombination reactions and reproduces the anomalous rates of ozone formation.

Computing wave functions in multichannel collisions with non-local potentials using the R-matrix method

NASA Astrophysics Data System (ADS)

Bonitati, Joey; Slimmer, Ben; Li, Weichuan; Potel, Gregory; Nunes, Filomena

2017-09-01

The calculable form of the R-matrix method has been previously shown to be a useful tool in approximately solving the Schrodinger equation in nuclear scattering problems. We use this technique combined with the Gauss quadrature for the Lagrange-mesh method to efficiently solve for the wave functions of projectile nuclei in low energy collisions (1-100 MeV) involving an arbitrary number of channels. We include the local Woods-Saxon potential, the non-local potential of Perey and Buck, a Coulomb potential, and a coupling potential to computationally solve for the wave function of two nuclei at short distances. Object oriented programming is used to increase modularity, and parallel programming techniques are introduced to reduce computation time. We conclude that the R-matrix method is an effective method to predict the wave functions of nuclei in scattering problems involving both multiple channels and non-local potentials. Michigan State University iCER ACRES REU.

Hartree-Fock implementation using a Laguerre-based wave function for the ground state and correlation energies of two-electron atoms.

PubMed

King, Andrew W; Baskerville, Adam L; Cox, Hazel

2018-03-13

An implementation of the Hartree-Fock (HF) method using a Laguerre-based wave function is described and used to accurately study the ground state of two-electron atoms in the fixed nucleus approximation, and by comparison with fully correlated (FC) energies, used to determine accurate electron correlation energies. A variational parameter A is included in the wave function and is shown to rapidly increase the convergence of the energy. The one-electron integrals are solved by series solution and an analytical form is found for the two-electron integrals. This methodology is used to produce accurate wave functions, energies and expectation values for the helium isoelectronic sequence, including at low nuclear charge just prior to electron detachment. Additionally, the critical nuclear charge for binding two electrons within the HF approach is calculated and determined to be Z HF C =1.031 177 528.This article is part of the theme issue 'Modern theoretical chemistry'. © 2018 The Author(s).

Adaptive multiconfigurational wave functions.

PubMed

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 N2 and the potential energy curves for the first three singlet states of C2. 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 Cu2O2(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.

Approximation of wave action flux velocity in strongly sheared mean flows

NASA Astrophysics Data System (ADS)

Banihashemi, Saeideh; Kirby, James T.; Dong, Zhifei

2017-08-01

Spectral wave models based on the wave action equation typically use a theoretical framework based on depth uniform current to account for current effects on waves. In the real world, however, currents often have variations over depth. Several recent studies have made use of a depth-weighted current U˜ due to [Skop, R. A., 1987. Approximate dispersion relation for wave-current interactions. J. Waterway, Port, Coastal, and Ocean Eng. 113, 187-195.] or [Kirby, J. T., Chen, T., 1989. Surface waves on vertically sheared flows: approximate dispersion relations. J. Geophys. Res. 94, 1013-1027.] in order to account for the effect of vertical current shear. Use of the depth-weighted velocity, which is a function of wavenumber (or frequency and direction) has been further simplified in recent applications by only utilizing a weighted current based on the spectral peak wavenumber. These applications do not typically take into account the dependence of U˜ on wave number k, as well as erroneously identifying U˜ as the proper choice for current velocity in the wave action equation. Here, we derive a corrected expression for the current component of the group velocity. We demonstrate its consistency using analytic results for a current with constant vorticity, and numerical results for a measured, strongly-sheared current profile obtained in the Columbia River. The effect of choosing a single value for current velocity based on the peak wave frequency is examined, and we suggest an alternate strategy, involving a Taylor series expansion about the peak frequency, which should significantly extend the range of accuracy of current estimates available to the wave model with minimal additional programming and data transfer.

On the incorporation of the geometric phase in general single potential energy surface dynamics: A removable approximation to ab initio data.

PubMed

Malbon, Christopher L; Zhu, Xiaolei; Guo, Hua; Yarkony, David R

2016-12-21

For two electronic states coupled by conical intersections, the line integral of the derivative coupling can be used to construct a complex-valued multiplicative phase factor that makes the real-valued adiabatic electronic wave function single-valued, provided that the curl of the derivative coupling is zero. Unfortunately for ab initio determined wave functions, the curl is never rigorously zero. However, when the wave functions are determined from a coupled two diabatic state Hamiltonian H d (fit to ab initio data), the resulting derivative couplings are by construction curl free, except at points of conical intersection. In this work we focus on a recently introduced diabatization scheme that produces the H d by fitting ab initio determined energies, energy gradients, and derivative couplings to the corresponding H d determined quantities in a least squares sense, producing a removable approximation to the ab initio determined derivative coupling. This approach and related numerical issues associated with the nonremovable ab initio derivative couplings are illustrated using a full 33-dimensional representation of phenol photodissociation. The use of this approach to provide a general framework for treating the molecular Aharonov Bohm effect is demonstrated.

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

NASA Astrophysics Data System (ADS)

Henderson, Gregory Newell

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

Adsorbate Diffusion on Transition Metal Nanoparticles

DTIC Science & Technology

2015-01-01

different sizes and shapes using density functional theory calculations. We show that nanoparticles bind adsorbates more strongly than the...structure theoretical methods, a quantitative study with accurate density functional theory (DFT) calculations is still missing. Here, we perform a...functional theory . The projector augmented wave (PAW) potentials29,30 were used for electron- ion interactions and the generalized gradient approximation

Scattering of electromagnetic waves from a half-space of randomly distributed discrete scatterers and polarized backscattering ratio law

NASA Technical Reports Server (NTRS)

Zhu, P. Y.

1991-01-01

The effective-medium approximation is applied to investigate scattering from a half-space of randomly and densely distributed discrete scatterers. Starting from vector wave equations, an approximation, called effective-medium Born approximation, a particular way, treating Green's functions, and special coordinates, of which the origin is set at the field point, are used to calculate the bistatic- and back-scatterings. An analytic solution of backscattering with closed form is obtained and it shows a depolarization effect. The theoretical results are in good agreement with the experimental measurements in the cases of snow, multi- and first-year sea-ice. The root product ratio of polarization to depolarization in backscattering is equal to 8; this result constitutes a law about polarized scattering phenomena in the nature.

Relationship of scattering phase shifts to special radiation force conditions for spheres in axisymmetric wave-fields.

PubMed

Marston, Philip L; Zhang, Likun

2017-05-01

When investigating the radiation forces on spheres in complicated wave-fields, the interpretation of analytical results can be simplified by retaining the s-function notation and associated phase shifts imported into acoustics from quantum scattering theory. For situations in which dissipation is negligible, as taken to be the case in the present investigation, there is an additional simplification in that partial-wave phase shifts become real numbers that vanish when the partial-wave index becomes large and when the wave-number-sphere-radius product vanishes. By restricting attention to monopole and dipole phase shifts, transitions in the axial radiation force for axisymmetric wave-fields are found to be related to wave-field parameters for traveling and standing Bessel wave-fields by considering the ratio of the phase shifts. For traveling waves, the special force conditions concern negative forces while for standing waves, the special force conditions concern vanishing radiation forces. An intermediate step involves considering the functional dependence on phase shifts. An appendix gives an approximation for zero-force plane standing wave conditions. Connections with early investigations of acoustic levitation are mentioned and some complications associated with viscosity are briefly noted.

Prototyping method for Bragg-type atom interferometers

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

Benton, Brandon; Krygier, Michael; Heward, Jeffrey

2011-10-15

We present a method for rapid modeling of new Bragg ultracold atom-interferometer (AI) designs useful for assessing the performance of such interferometers. The method simulates the overall effect on the condensate wave function in a given AI design using two separate elements. These are (1) modeling the effect of a Bragg pulse on the wave function and (2) approximating the evolution of the wave function during the intervals between the pulses. The actual sequence of these pulses and intervals is then followed to determine the approximate final wave function from which the interference pattern can be calculated. The exact evolutionmore » between pulses is assumed to be governed by the Gross-Pitaevskii (GP) equation whose solution is approximated using a Lagrangian variational method to facilitate rapid estimation of performance. The method presented here is an extension of an earlier one that was used to analyze the results of an experiment [J. E. Simsarian et al., Phys. Rev. Lett. 85, 2040 (2000)], where the phase of a Bose-Einstein condensate was measured using a Mach-Zehnder-type Bragg AI. We have developed both 1D and 3D versions of this method and we have determined their validity by comparing their predicted interference patterns with those obtained by numerical integration of the 1D GP equation and with the results of the above experiment. We find excellent agreement between the 1D interference patterns predicted by this method and those found by the GP equation. We show that we can reproduce all of the results of that experiment without recourse to an ad hoc velocity-kick correction needed by the earlier method, including some experimental results that the earlier model did not predict. We also found that this method provides estimates of 1D interference patterns at least four orders-of-magnitude faster than direct numerical solution of the 1D GP equation.« less

Inspiratory flow pattern in humans.

PubMed

Lafortuna, C L; Minetti, A E; Mognoni, P

1984-10-01

The theoretical estimation of the mechanical work of breathing during inspiration at rest is based on the common assumption that the inspiratory airflow wave is a sine function of time. Different analytical studies have pointed out that from an energetic point of view a rectangular wave is more economical than a sine wave. Visual inspection of inspiratory flow waves recorded during exercise in humans and various animals suggests that a trend toward a rectangular flow wave may be a possible systematic response of the respiratory system. To test this hypothesis, the harmonic content of inspiratory flow waves that were recorded in six healthy subjects at rest, during exercise hyperventilation, and during a maximum voluntary ventilation (MVV) maneuver were evaluated by a Fourier analysis, and the results were compared with those obtained on sinusoidal and rectangular models. The dynamic work inherent in the experimental waves and in the sine-wave model was practically the same at rest; during exercise hyperventilation and MVV, the experimental wave was approximately 16-20% more economical than the sinusoidal one. It was concluded that even though at rest the sinusoidal model is a reasonably good approximation of inspiratory flow, during exercise and MVV, a physiological controller is probably operating in humans that can select a more economical inspiratory pattern. Other peculiarities of airflow wave during hyperventilation and some optimization criteria are also discussed.

Simulation of 2D Waves in Circular Membrane Using Excel Spreadsheet with Visual Basic for Teaching Activity

NASA Astrophysics Data System (ADS)

Eso, R.; Safiuddin, L. O.; Agusu, L.; Arfa, L. M. R. F.

2018-04-01

We propose a teaching instrument demonstrating the circular membrane waves using the excel interactive spreadsheets with the Visual Basic for Application (VBA) programming. It is based on the analytic solution of circular membrane waves involving Bessel function. The vibration modes and frequencies are determined by using Bessel approximation and initial conditions. The 3D perspective based on the spreadsheets functions and facilities has been explored to show the 3D moving objects in transitional or rotational processes. This instrument is very useful both in teaching activity and learning process of wave physics. Visualizing of the vibration of waves in the circular membrane which is showing a very clear manner of m and n vibration modes of the wave in a certain frequency has been compared and matched to the experimental result using resonance method. The peak of deflection varies in time if the initial condition was working and have the same pattern with matlab simulation in zero initial velocity

Use of acoustic wave travel-time measurements to probe the near-surface layers of the Sun

NASA Technical Reports Server (NTRS)

Jefferies, S. M.; Osaki, Y.; Shibahashi, H.; Duvall, T. L., Jr.; Harvey, J. W.; Pomerantz, M. A.

1994-01-01

The variation of solar p-mode travel times with cyclic frequency nu is shown to provide information on both the radial variation of the acoustic potential and the depth of the effective source of the oscillations. Observed travel-time data for waves with frequency lower than the acoustic cutoff frequency for the solar atmosphere (approximately equals 5.5 mHz) are inverted to yield the local acoustic cutoff frequency nu(sub c) as a function of depth in the outer convection zone and lower atmosphere of the Sun. The data for waves with nu greater than 5.5 mHz are used to show that the source of the p-mode oscillations lies approximately 100 km beneath the base of the photosphere. This depth is deeper than that determined using a standard mixing-length calculation.

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. Copyright © 2013 Elsevier B.V. All rights reserved.

Migration of scattered teleseismic body waves

NASA Astrophysics Data System (ADS)

Bostock, M. G.; Rondenay, S.

1999-06-01

The retrieval of near-receiver mantle structure from scattered waves associated with teleseismic P and S and recorded on three-component, linear seismic arrays is considered in the context of inverse scattering theory. A Ray + Born formulation is proposed which admits linearization of the forward problem and economy in the computation of the elastic wave Green's function. The high-frequency approximation further simplifies the problem by enabling (1) the use of an earth-flattened, 1-D reference model, (2) a reduction in computations to 2-D through the assumption of 2.5-D experimental geometry, and (3) band-diagonalization of the Hessian matrix in the inverse formulation. The final expressions are in a form reminiscent of the classical diffraction stack of seismic migration. Implementation of this procedure demands an accurate estimate of the scattered wave contribution to the impulse response, and thus requires the removal of both the reference wavefield and the source time signature from the raw record sections. An approximate separation of direct and scattered waves is achieved through application of the inverse free-surface transfer operator to individual station records and a Karhunen-Loeve transform to the resulting record sections. This procedure takes the full displacement field to a wave vector space wherein the first principal component of the incident wave-type section is identified with the direct wave and is used as an estimate of the source time function. The scattered displacement field is reconstituted from the remaining principal components using the forward free-surface transfer operator, and may be reduced to a scattering impulse response upon deconvolution of the source estimate. An example employing pseudo-spectral synthetic seismograms demonstrates an application of the methodology.

Plasma waves at comet 67P/Churyumov-Gerasimenko: in the diamagnetic cavity and outside it

NASA Astrophysics Data System (ADS)

Gunell, Herbert; Altwegg, Kathrin; Cessateur, Gaël; De Keyser, Johan; Dhooghe, Frederik; Eriksson, Anders; Gibbons, Andrew; Glassmeier, Karl-Heinz; Goetz, Charlotte; Karlsson, Tomas; Hamrin, Maria; Henri, Pierre; Maggiolo, Romain; Nilsson, Hans; Odelstad, Elias; Rubin, Martin; Wedlund, Cyril Simon; Stenberg Wieser, Gabriella; Tzou, Chia-Yu; Vallieres, Xavier

2017-04-01

We present observations of waves at Comet 67P/Churyumov-Gerasimenko performed on 20 January 2015, when the activity of the comet was low, and in July and August 2015 when the activity had increased and the Rosetta spacecraft passed through the diamagnetic cavity several times. We use distribution functions obtained by the Ion Composition Analyser of the Rosetta Plasma Consortium (RPC-ICA) and electron temperature estimates from the Langmuir Probes (RPC-LAP) to compute dispersion relations for waves on the ion timescale, and we compare the results to spectra obtained by RPC-LAP. On 20 January 2015, at low activity, peaks of the wave spectra appeared at frequencies near 500 Hz, and we identify these waves as ion acoustic. We performed cross-calibrations between RPC-ICA, RPC-LAP, and the Mutual Impedance Probe (RPC-MIP) in order to determine the plasma density. Matching the dispersion relations to the wave observations also helps us estimating the density. We explore the relationship between the waves, the ion distribution functions, and the neutral density, which was measured by the ROSINA-COPS instrument. It is found that when the waves are seen, the ion temperature is low (approximately 0.01 eV). At times the ion temperature is higher (approximately 1 eV), approaching the electron temperature, which leads to strong damping of the ion acoustic waves. This happens when the neutral density is high, suggesting that the ions are heated by being accelerated by the solar wind electric field and scattered in collisions with the neutrals. These results are compared to measurements of wave spectra when Rosetta was inside the diamagnetic cavity in July and August 2015. In the cavity, the plasma is effectively unmagnetised. We identify cavity passages using the magnetometer RPC-MAG. The waves are analysed in the same way as in the earlier measurements outside the cavity, and the two cases are compared.

Quantified Energy Dissipation Rates in the Terrestrial Bow Shock. 2; Waves and Dissipation

NASA Technical Reports Server (NTRS)

Wilson, L. B., III; Sibeck, D. G.; Breneman, A. W.; Le Contel, O.; Cully, C.; Turner, D. L.; Angelopoulos, V.; Malaspina, D. M.

2014-01-01

We present the first quantified measure of the energy dissipation rates, due to wave-particle interactions, in the transition region of the Earth's collision-less bow shock using data from the Time History of Events and Macro-Scale Interactions during Sub-Storms spacecraft. Our results show that wave-particle interactions can regulate the global structure and dominate the energy dissipation of collision-less shocks. In every bow shock crossing examined, we observed both low-frequency (less than 10 hertz) and high-frequency (approximately or greater than10 hertz) electromagnetic waves throughout the entire transition region and into the magnetosheath. The low-frequency waves were consistent with magnetosonic-whistler waves. The high-frequency waves were combinations of ion-acoustic waves, electron cyclotron drift instability driven waves, electrostatic solitary waves, and whistler mode waves. The high-frequency waves had the following: (1) peak amplitudes exceeding delta B approximately equal to 10 nanoteslas and delta E approximately equal to 300 millivolts per meter, though more typical values were delta B approximately equal to 0.1-1.0 nanoteslas and delta E approximately equal to 10-50 millivolts per meter (2) Poynting fluxes in excess of 2000 microWm(sup -2) (micro-waves per square meter) (typical values were approximately 1-10 microWm(sup -2) (micro-waves per square meter); (3) resistivities greater than 9000 omega meters; and (4) associated energy dissipation rates greater than 10 microWm(sup -3) (micro-waves per cubic meter). The dissipation rates due to wave-particle interactions exceeded rates necessary to explain the increase in entropy across the shock ramps for approximately 90 percent of the wave burst durations. For approximately 22 percent of these times, the wave-particle interactions needed to only be less than or equal to 0.1 percent efficient to balance the nonlinear wave steepening that produced the shock waves. These results show that wave-particle interactions have the capacity to regulate the global structure and dominate the energy dissipation of collision-less shocks.

Nonlinear transient waves in coupled phase oscillators with inertia.

PubMed

Jörg, David J

2015-05-01

Like the inertia of a physical body describes its tendency to resist changes of its state of motion, inertia of an oscillator describes its tendency to resist changes of its frequency. Here, we show that finite inertia of individual oscillators enables nonlinear phase waves in spatially extended coupled systems. Using a discrete model of coupled phase oscillators with inertia, we investigate these wave phenomena numerically, complemented by a continuum approximation that permits the analytical description of the key features of wave propagation in the long-wavelength limit. The ability to exhibit traveling waves is a generic feature of systems with finite inertia and is independent of the details of the coupling function.

Adaptive multiconfigurational wave functions

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

Evangelista, Francesco A., E-mail: francesco.evangelista@emory.edu

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.more » 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.« less

Analytic Wave Functions for the Half-Filled Lowest Landau Level

NASA Astrophysics Data System (ADS)

Ciftja, Orion

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

Quantum dot properties in the multiband envelope-function approximation using boundary conditions based upon first-principles quantum calculations

NASA Astrophysics Data System (ADS)

Flory, Curt A.; Musgrave, Charles B.; Zhang, Zhiyong

2008-05-01

A number of physical processes involving quantum dots depend critically upon the “evanescent” electron eigenstate wave function that extends outside of the material surface into the surrounding region. These processes include electron tunneling through quantum dots, as well as interactions between multiple quantum dot structures. In order to unambiguously determine these evanescent fields, appropriate boundary conditions have been developed to connect the electronic solutions interior to the semiconductor quantum dot to exterior vacuum solutions. In standard envelope function theory, the interior wave function consists of products of band edge and envelope functions, and both must be considered when matching to the external solution. While the envelope functions satisfy tractable equations, the band edge functions are generally not known. In this work, symmetry arguments in the spherically symmetric approximation are used in conjunction with the known qualitative behavior of bonding and antibonding orbitals to catalog the behavior of the band edge functions at the unit cell boundary. This physical approximation allows consolidation of the influence of the band edge functions to two simple surface parameters that are incorporated into the boundary conditions and are straightforwardly computed by using numerical first-principles quantum techniques. These new boundary conditions are employed to analyze an isolated spherically symmetric semiconductor quantum dot in vacuum within the analytical model of Sercel and Vahala [Phys. Rev. Lett. 65, 239 (1990); Phys. Rev. B 42, 3690 (1990)]. Results are obtained for quantum dots made of GaAs and InP, which are compared with ab initio calculations that have appeared in the literature.

Cluster decomposition of full configuration interaction wave functions: A tool for chemical interpretation of systems with strong correlation

NASA Astrophysics Data System (ADS)

Lehtola, Susi; Tubman, Norm M.; Whaley, K. Birgitta; Head-Gordon, Martin

2017-10-01

Approximate full configuration interaction (FCI) calculations have recently become tractable for systems of unforeseen size, thanks to stochastic and adaptive approximations to the exponentially scaling FCI problem. The result of an FCI calculation is a weighted set of electronic configurations, which can also be expressed in terms of excitations from a reference configuration. The excitation amplitudes contain information on the complexity of the electronic wave function, but this information is contaminated by contributions from disconnected excitations, i.e., those excitations that are just products of independent lower-level excitations. The unwanted contributions can be removed via a cluster decomposition procedure, making it possible to examine the importance of connected excitations in complicated multireference molecules which are outside the reach of conventional algorithms. We present an implementation of the cluster decomposition analysis and apply it to both true FCI wave functions, as well as wave functions generated from the adaptive sampling CI algorithm. The cluster decomposition is useful for interpreting calculations in chemical studies, as a diagnostic for the convergence of various excitation manifolds, as well as as a guidepost for polynomially scaling electronic structure models. Applications are presented for (i) the double dissociation of water, (ii) the carbon dimer, (iii) the π space of polyacenes, and (iv) the chromium dimer. While the cluster amplitudes exhibit rapid decay with an increasing rank for the first three systems, even connected octuple excitations still appear important in Cr2, suggesting that spin-restricted single-reference coupled-cluster approaches may not be tractable for some problems in transition metal chemistry.

Compact two-electron wave function for bond dissociation and Van der Waals interactions: a natural amplitude assessment.

PubMed

Giesbertz, Klaas J H; van Leeuwen, Robert

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 (r12) depending on the interelectronic distance r12. 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 (r12) needs to diverge for large r12 at large internuclear distances while for shorter bond distances it increases as a function of r12 to a maximum value after which it decays exponentially. We further give a physical interpretation of this behavior.

Ultrasonic waves in classical gases

NASA Astrophysics Data System (ADS)

Magner, A. G.; Gorenstein, M. I.; Grygoriev, U. V.

2017-12-01

The velocity and absorption coefficient for the plane sound waves in a classical gas are obtained by solving the Boltzmann kinetic equation, which describes the reaction of the single-particle distribution function to a periodic external field. Within the linear response theory, the nonperturbative dispersion equation valid for all sound frequencies is derived and solved numerically. The results are in agreement with the approximate analytical solutions found for both the frequent- and rare-collision regimes. These results are also in qualitative agreement with the experimental data for ultrasonic waves in dilute gases.

A Semi-Analytical Method for the PDFs of A Ship Rolling in Random Oblique Waves

NASA Astrophysics Data System (ADS)

Liu, Li-qin; Liu, Ya-liu; Xu, Wan-hai; Li, Yan; Tang, You-gang

2018-03-01

The PDFs (probability density functions) and probability of a ship rolling under the random parametric and forced excitations were studied by a semi-analytical method. The rolling motion equation of the ship in random oblique waves was established. The righting arm obtained by the numerical simulation was approximately fitted by an analytical function. The irregular waves were decomposed into two Gauss stationary random processes, and the CARMA (2, 1) model was used to fit the spectral density function of parametric and forced excitations. The stochastic energy envelope averaging method was used to solve the PDFs and the probability. The validity of the semi-analytical method was verified by the Monte Carlo method. The C11 ship was taken as an example, and the influences of the system parameters on the PDFs and probability were analyzed. The results show that the probability of ship rolling is affected by the characteristic wave height, wave length, and the heading angle. In order to provide proper advice for the ship's manoeuvring, the parametric excitations should be considered appropriately when the ship navigates in the oblique seas.

Ab initio study of the electron energy loss function in a graphene-sapphire-graphene composite system

NASA Astrophysics Data System (ADS)

Despoja, Vito; Djordjević, Tijana; Karbunar, Lazar; Radović, Ivan; Mišković, Zoran L.

2017-08-01

The propagator of a dynamically screened Coulomb interaction W in a sandwichlike structure consisting of two graphene layers separated by a slab of Al2O3 (or vacuum) is derived from single-layer graphene response functions and by using a local dielectric function for the bulk Al2O3 . The response function of graphene is obtained using two approaches within the random phase approximation (RPA): an ab initio method that includes all electronic bands in graphene and a computationally less demanding method based on the massless Dirac fermion (MDF) approximation for the low-energy excitations of electrons in the π bands. The propagator W is used to derive an expression for the effective dielectric function of our sandwich structure, which is relevant for the reflection electron energy loss spectroscopy of its surface. Focusing on the range of frequencies from THz to mid-infrared, special attention is paid to finding an accurate optical limit in the ab initio method, where the response function is expressed in terms of a frequency-dependent conductivity of graphene. It was shown that the optical limit suffices for describing hybridization between the Dirac plasmons in graphene layers and the Fuchs-Kliewer phonons in both surfaces of the Al2O3 slab, and that the spectra obtained from both the ab initio method and the MDF approximation in the optical limit agree perfectly well for wave numbers up to about 0.1 nm-1. Going beyond the optical limit, the agreement between the full ab initio method and the MDF approximation was found to extend to wave numbers up to about 0.3 nm-1 for doped graphene layers with the Fermi energy of 0.2 eV.

Estimation on nonlinear damping in second order distributed parameter systems

NASA Technical Reports Server (NTRS)

Banks, H. T.; Reich, Simeon; Rosen, I. G.

1989-01-01

An approximation and convergence theory for the identification of nonlinear damping in abstract wave equations is developed. It is assumed that the unknown dissipation mechanism to be identified can be described by a maximal monotone operator acting on the generalized velocity. The stiffness is assumed to be linear and symmetric. Functional analytic techniques are used to establish that solutions to a sequence of finite dimensional (Galerkin) approximating identification problems in some sense approximate a solution to the original infinite dimensional inverse problem.

Approximate spin projection of three-component UHF wavefunctions - The states of the pentachlorocyclopentadienyl cation and the croconate dianion, C5O5/2-/

NASA Technical Reports Server (NTRS)

Phillips, D. H.; Schug, J. C.

1974-01-01

The approximate spin projection method of Amos et al. is extended to handle UHF wave functions having three significant components of differing multiplicity. An expression is given for the energy after single annihilation which differs from that of Amos and Hall. The new expression reproduces the results obtained from a previous exact calculation for which the weights and energies of the components are known. The extended approximate projection method is applied to the pi-electron UHF wave functions for the ground states of the pentachlorocyclopentadienyl cation and the croconate dianion, C5O5(2-). The results indicate a triplet ground state for the former and a singlet ground state for the latter, in agreement with experimental ESR susceptibility measurements for these molecular ions. C5C15(-) cannont be treated by restricted Hartree-Fock theory, due to its open-shell ground state. Incorrect results are obtained for the croconate dianion, if restricted Hartree-Fock theory and singly excited configuration interactions are utilized.

First principles calculation of thermo-mechanical properties of thoria using Quantum ESPRESSO

NASA Astrophysics Data System (ADS)

Malakkal, Linu; Szpunar, Barbara; Zuniga, Juan Carlos; Siripurapu, Ravi Kiran; Szpunar, Jerzy A.

2016-05-01

In this work, we have used Quantum ESPRESSO (QE), an open source first principles code, based on density-functional theory, plane waves, and pseudopotentials, along with quasi-harmonic approximation (QHA) to calculate the thermo-mechanical properties of thorium dioxide (ThO2). Using Python programming language, our group developed qe-nipy-advanced, an interface to QE, which can evaluate the structural and thermo-mechanical properties of materials. We predicted the phonon contribution to thermal conductivity (kL) using the Slack model. We performed the calculations within local density approximation (LDA) and generalized gradient approximation (GGA) with the recently proposed version for solids (PBEsol). We employed a Monkhorst-Pack 5 × 5 × 5 k-points mesh in reciprocal space with a plane wave cut-off energy of 150 Ry to obtain the convergence of the structure. We calculated the dynamical matrices of the lattice on a 4 × 4 × 4 mesh. We have predicted the heat capacity, thermal expansion and the phonon contribution to thermal conductivity, as a function of temperature up to 1400K, and compared them with the previous work and known experimental results.

Molecular Excitation Energies from Time-Dependent Density Functional Theory Employing Random-Phase Approximation Hessians with Exact Exchange.

PubMed

Heßelmann, Andreas

2015-04-14

Molecular excitation energies have been calculated with time-dependent density-functional theory (TDDFT) using random-phase approximation Hessians augmented with exact exchange contributions in various orders. It has been observed that this approach yields fairly accurate local valence excitations if combined with accurate asymptotically corrected exchange-correlation potentials used in the ground-state Kohn-Sham calculations. The inclusion of long-range particle-particle with hole-hole interactions in the kernel leads to errors of 0.14 eV only for the lowest excitations of a selection of three alkene, three carbonyl, and five azabenzene molecules, thus surpassing the accuracy of a number of common TDDFT and even some wave function correlation methods. In the case of long-range charge-transfer excitations, the method typically underestimates accurate reference excitation energies by 8% on average, which is better than with standard hybrid-GGA functionals but worse compared to range-separated functional approximations.

Magnetic field effect on photoionization cross-section of hydrogen-like impurity in cylindrical quantum wire

NASA Astrophysics Data System (ADS)

Mughnetsyan, V. N.; Barseghyan, M. G.; Kirakosyan, A. A.

2008-01-01

We consider the photoionization of a hydrogen-like impurity centre in a quantum wire approximated by a cylindrical well of finite depth in a magnetic field directed along the wire axis. The ground state energy and the wave function of the electron localized on on-axis impurity centre are calculated using the variational method. The wave functions and energies of the final states in an one-dimensional conduction subband are also presented. The dependences of photoionization cross-section of a donor centre on magnetic field and frequency of incident radiation both for parallel and perpendicular polarizations and corresponding selection rules for the allowed transitions are found in the dipole approximation. The estimates of photoionization cross-section for various values of wire radius and magnetic field induction for GaAs quantum wire embedded in Ga 1-xAl 1-xAs matrix are given.

Discretized energy minimization in a wave guide with point sources

NASA Technical Reports Server (NTRS)

Propst, G.

1994-01-01

An anti-noise problem on a finite time interval is solved by minimization of a quadratic functional on the Hilbert space of square integrable controls. To this end, the one-dimensional wave equation with point sources and pointwise reflecting boundary conditions is decomposed into a system for the two propagating components of waves. Wellposedness of this system is proved for a class of data that includes piecewise linear initial conditions and piecewise constant forcing functions. It is shown that for such data the optimal piecewise constant control is the solution of a sparse linear system. Methods for its computational treatment are presented as well as examples of their applicability. The convergence of discrete approximations to the general optimization problem is demonstrated by finite element methods.

Calculation of the Full Scattering Amplitude without Partial Wave Decomposition II: Inclusion of Exchange

NASA Technical Reports Server (NTRS)

Shertzer, Janine; Temkin, A.

2003-01-01

As is well known, the full scattering amplitude can be expressed as an integral involving the complete scattering wave function. We have shown that the integral can be simplified and used in a practical way. Initial application to electron-hydrogen scattering without exchange was highly successful. The Schrodinger equation (SE), which can be reduced to a 2d partial differential equation (pde), was solved using the finite element method. We have now included exchange by solving the resultant SE, in the static exchange approximation, which is reducible to a pair of coupled pde's. The resultant scattering amplitudes, both singlet and triplet, calculated as a function of energy are in excellent agreement with converged partial wave results.

Self-sustained peristaltic waves: Explicit asymptotic solutions

NASA Astrophysics Data System (ADS)

Dudchenko, O. A.; Guria, G. Th.

2012-02-01

A simple nonlinear model for the coupled problem of fluid flow and contractile wall deformation is proposed to describe peristalsis. In the context of the model the ability of a transporting system to perform autonomous peristaltic pumping is interpreted as the ability to propagate sustained waves of wall deformation. Piecewise-linear approximations of nonlinear functions are used to analytically demonstrate the existence of traveling-wave solutions. Explicit formulas are derived which relate the speed of self-sustained peristaltic waves to the rheological properties of the transporting vessel and the transported fluid. The results may contribute to the development of diagnostic and therapeutic procedures for cases of peristaltic motility disorders.

9Be scattering with microscopic wave functions and the continuum-discretized coupled-channel method

NASA Astrophysics Data System (ADS)

Descouvemont, P.; Itagaki, N.

2018-01-01

We use microscopic 9Be wave functions defined in a α +α +n multicluster model to compute 9Be+target scattering cross sections. The parameter sets describing 9Be are generated in the spirit of the stochastic variational method, and the optimal solution is obtained by superposing Slater determinants and by diagonalizing the Hamiltonian. The 9Be three-body continuum is approximated by square-integral wave functions. The 9Be microscopic wave functions are then used in a continuum-discretized coupled-channel (CDCC) calculation of 9Be+208Pb and of 9Be+27Al elastic scattering. Without any parameter fitting, we obtain a fair agreement with experiment. For a heavy target, the influence of 9Be breakup is important, while it is weaker for light targets. This result confirms previous nonmicroscopic CDCC calculations. One of the main advantages of the microscopic CDCC is that it is based on nucleon-target interactions only; there is no adjustable parameter. The present work represents a first step towards more ambitious calculations involving heavier Be isotopes.

Composite fermion basis for two-component Bose gases

NASA Astrophysics Data System (ADS)

Meyer, Marius; Liabotro, Ola

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

Quasi-linear diffusion coefficients for highly oblique whistler mode waves

NASA Astrophysics Data System (ADS)

Albert, J. M.

2017-05-01

Quasi-linear diffusion coefficients are considered for highly oblique whistler mode waves, which exhibit a singular "resonance cone" in cold plasma theory. The refractive index becomes both very large and rapidly varying as a function of wave parameters, making the diffusion coefficients difficult to calculate and to characterize. Since such waves have been repeatedly observed both outside and inside the plasmasphere, this problem has received renewed attention. Here the diffusion equations are analytically treated in the limit of large refractive index μ. It is shown that a common approximation to the refractive index allows the associated "normalization integral" to be evaluated in closed form and that this can be exploited in the numerical evaluation of the exact expression. The overall diffusion coefficient formulas for large μ are then reduced to a very simple form, and the remaining integral and sum over resonances are approximated analytically. These formulas are typically written for a modeled distribution of wave magnetic field intensity, but this may not be appropriate for highly oblique whistlers, which become quasi-electrostatic. Thus, the analysis is also presented in terms of wave electric field intensity. The final results depend strongly on the maximum μ (or μ∥) used to model the wave distribution, so realistic determination of these limiting values becomes paramount.

Tsunamis generated by subaerial mass flows

USGS Publications Warehouse

Walder, S.J.; Watts, P.; Sorensen, O.E.; Janssen, K.

2003-01-01

Tsunamis generated in lakes and reservoirs by subaerial mass flows pose distinctive problems for hazards assessment because the domain of interest is commonly the "near field," beyond the zone of complex splashing but close enough to the source that wave propagation effects are not predominant. Scaling analysis of the equations governing water wave propagation shows that near-field wave amplitude and wavelength should depend on certain measures of mass flow dynamics and volume. The scaling analysis motivates a successful collapse (in dimensionless space) of data from two distinct sets of experiments with solid block "wave makers." To first order, wave amplitude/water depth is a simple function of the ratio of dimensionless wave maker travel time to dimensionless wave maker volume per unit width. Wave amplitude data from previous laboratory investigations with both rigid and deformable wave makers follow the same trend in dimensionless parameter space as our own data. The characteristic wavelength/water depth for all our experiments is simply proportional to dimensionless wave maker travel time, which is itself given approximately by a simple function of wave maker length/water depth. Wave maker shape and rigidity do not otherwise influence wave features. Application of the amplitude scaling relation to several historical events yields "predicted" near-field wave amplitudes in reasonable agreement with measurements and observations. Together, the scaling relations for near-field amplitude, wavelength, and submerged travel time provide key inputs necessary for computational wave propagation and hazards assessment.

Observation of Chorus Waves by the Van Allen Probes: Dependence on Solar Wind Parameters and Scale Size

NASA Technical Reports Server (NTRS)

Aryan, Homayon; Sibeck, David; Balikhin, Michael; Agapitov, Oleksiy; Kletzing, Craig

2016-01-01

Highly energetic electrons in the Earths Van Allen radiation belts can cause serious damage to spacecraft electronic systems and affect the atmospheric composition if they precipitate into the upper atmosphere. Whistler mode chorus waves have attracted significant attention in recent decades for their crucial role in the acceleration and loss of energetic electrons that ultimately change the dynamics of the radiation belts. The distribution of these waves in the inner magnetosphere is commonly presented as a function of geomagnetic activity. However, geomagnetic indices are nonspecific parameters that are compiled from imperfectly covered ground based measurements. The present study uses wave data from the two Van Allen Probes to present the distribution of lower band chorus waves not only as functions of single geomagnetic index and solar wind parameters but also as functions of combined parameters. Also the current study takes advantage of the unique equatorial orbit of the Van Allen Probes to estimate the average scale size of chorus wave packets, during close separations between the two spacecraft, as a function of radial distance, magnetic latitude, and geomagnetic activity, respectively. Results show that the average scale size of chorus wave packets is approximately 13002300 km. The results also show that the inclusion of combined parameters can provide better representation of the chorus wave distributions in the inner magnetosphere and therefore can further improve our knowledge of the acceleration and loss of radiation belt electrons.

A well-scaling natural orbital theory

DOE PAGES

Gebauer, Ralph; Cohen, Morrel H.; Car, Roberto

2016-11-01

Here, we introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled approximations to the two-particle density matrix that yield algebraic scaling in general, and Hartree–Fock scaling in its seniority-zero version. Results from the latter version for small molecular systems are compared with those of highly accurate quantum-chemical computations. The energies lie above full configuration interaction calculations, close to doubly occupied configuration interaction calculations. Their accuracy is considerably greater than that obtained from current density-functional theory approximations and from current functionals ofmore » the oneparticle density matrix.« less

A well-scaling natural orbital theory

PubMed Central

Gebauer, Ralph; Cohen, Morrel H.; Car, Roberto

2016-01-01

We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled approximations to the two-particle density matrix that yield algebraic scaling in general, and Hartree–Fock scaling in its seniority-zero version. Results from the latter version for small molecular systems are compared with those of highly accurate quantum-chemical computations. The energies lie above full configuration interaction calculations, close to doubly occupied configuration interaction calculations. Their accuracy is considerably greater than that obtained from current density-functional theory approximations and from current functionals of the one-particle density matrix. PMID:27803328

Variational methods in supersymmetric lattice field theory: The vacuum sector

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

Duncan, A.; Meyer-Ortmanns, H.; Roskies, R.

1987-12-15

The application of variational methods to the computation of the spectrum in supersymmetric lattice theories is considered, with special attention to O(N) supersymmetric sigma models. Substantial cancellations are found between bosonic and fermionic contributions even in approximate Ansa$uml: tze for the vacuum wave function. The nonlinear limit of the linear sigma model is studied in detail, and it is shown how to construct an appropriate non-Gaussian vacuum wave function for the nonlinear model. The vacuum energy is shown to be of order unity in lattice units in the latter case, after infinite cancellations.

Wave Number Selection for Incompressible Parallel Jet Flows Periodic in Space

NASA Technical Reports Server (NTRS)

Miles, Jeffrey Hilton

1997-01-01

The temporal instability of a spatially periodic parallel flow of an incompressible inviscid fluid for various jet velocity profiles is studied numerically using Floquet Analysis. The transition matrix at the end of a period is evaluated by direct numerical integration. For verification, a method based on approximating a continuous function by a series of step functions was used. Unstable solutions were found only over a limited range of wave numbers and have a band type structure. The results obtained are analogous to the behavior observed in systems exhibiting complexity at the edge of order and chaos.

Comment on “Approximate solutions of the Dirac equation for the Rosen-Morse potential including the spin-orbit centrifugal term” [J. Math. Phys. 51, 023525 (2010)

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

Ghoumaid, A.; Benamira, F.; Guechi, L.

2016-02-15

It is shown that the application of the Nikiforov-Uvarov method by Ikhdair for solving the Dirac equation with the radial Rosen-Morse potential plus the spin-orbit centrifugal term is inadequate because the required conditions are not satisfied. The energy spectra given is incorrect and the wave functions are not physically acceptable. We clarify the problem and prove that the spinor wave functions are expressed in terms of the generalized hypergeometric functions {sub 2}F{sub 1}(a, b, c; z). The energy eigenvalues for the bound states are given by the solution of a transcendental equation involving the hypergeometric function.

Properties of atomic pairs produced in the collision of Bose-Einstein condensates

NASA Astrophysics Data System (ADS)

Ziń, Paweł; Wasak, Tomasz

2018-04-01

During a collision of Bose-Einstein condensates correlated pairs of atoms are emitted. The scattered massive particles, in analogy to photon pairs in quantum optics, might be used in the violation of Bell's inequalities, demonstration of Einstein-Podolsky-Rosen correlations, or sub-shot-noise atomic interferometry. Usually, a theoretical description of the collision relies either on stochastic numerical methods or on analytical treatments involving various approximations. Here, we investigate elastic scattering of atoms from colliding elongated Bose-Einstein condensates within the Bogoliubov method, carefully controlling performed approximations at every stage of the analysis. We derive expressions for the one- and two-particle correlation functions. The obtained formulas, which relate the correlation functions to the condensate wave function, are convenient for numerical calculations. We employ the variational approach for condensate wave functions to obtain analytical expressions for the correlation functions, whose properties we analyze in detail. We also present a useful semiclassical model of the process and compare its results with the quantum one. The results are relevant for recent experiments with excited helium atoms, as well as for planned experiments aimed at investigating the nonclassicality of the system.

Pion and kaon valence-quark parton quasidistributions

NASA Astrophysics Data System (ADS)

Xu, Shu-Sheng; Chang, Lei; Roberts, Craig D.; Zong, Hong-Shi

2018-05-01

Algebraic Ansätze for the Poincaré-covariant Bethe-Salpeter wave functions of the pion and kaon are used to calculate their light-front wave functions, parton distribution amplitudes, parton quasidistribution amplitudes, valence parton distribution functions, and parton quasidistribution functions (PqDFs). The light-front wave functions are broad, concave functions, and the scale of flavor-symmetry violation in the kaon is roughly 15%, being set by the ratio of emergent masses in the s - and u -quark sectors. Parton quasidistribution amplitudes computed with longitudinal momentum Pz=1.75 GeV provide a semiquantitatively accurate representation of the objective parton distribution amplitude, but even with Pz=3 GeV , they cannot provide information about this amplitude's end point behavior. On the valence-quark domain, similar outcomes characterize PqDFs. In this connection, however, the ratio of kaon-to-pion u -quark PqDFs is found to provide a good approximation to the true parton distribution function ratio on 0.4 ≲x ≲0.8 , suggesting that with existing resources computations of ratios of parton quasidistributions can yield results that support empirical comparison.

Digital techniques for ULF wave polarization analysis

NASA Technical Reports Server (NTRS)

Arthur, C. W.

1979-01-01

Digital power spectral and wave polarization analysis are powerful techniques for studying ULF waves in the earth's magnetosphere. Four different techniques for using the spectral matrix to perform such an analysis have been presented in the literature. Three of these techniques are similar in that they require transformation of the spectral matrix to the principal axis system prior to performing the polarization analysis. The differences in the three techniques lie in the manner in which determine this transformation. A comparative study of these three techniques using both simulated and real data has shown them to be approximately equal in quality of performance. The fourth technique does not require transformation of the spectral matrix. Rather, it uses the measured spectral matrix and state vectors for a desired wave type to design a polarization detector function in the frequency domain. The design of various detector functions and their application to both simulated and real data will be presented.

Calculation of total electron excitation cross-sections and partial electron ionization cross-sections for the elements. Ph.D. Thesis

NASA Technical Reports Server (NTRS)

Green, T. J.

1973-01-01

Computer programs were used to calculate the total electron excitation cross-section for atoms and the partial ionization cross-section. The approximations to the scattering amplitude used are as follows: (1) Born, Bethe, and Modified Bethe for non-exchange excitation; (2) Ochkur for exchange excitation; and (3) Coulomb-Born of non-exchange ionization. The amplitudes are related to the differential cross-sections which are integrated to give the total excitation (or partial ionization) cross-section for the collision. The atomic wave functions used are Hartree-Fock-Slater functions for bound states and the coulomb wave function for the continuum. The programs are presented and the results are examined.

The Stark Effect on the Wave Function of Tritium in Relativistic Condition

NASA Astrophysics Data System (ADS)

Supriadi, B.; Prastowo, S. H. B.; Bahri, S.; Ridlo, Z. R.; Prihandono, T.

2018-03-01

Tritium Atom is one of the isotopes of Hydrogen that has two Neutrons in the nucleus and an electron that surrounds the nucleus. The Stark Effect is an effect of a shift or polarization of the atomic spectrum caused by the external electrostatic field. The interaction between the electrons and the external electric field can be reviewed using an approximation method of perturbation theory. The perturbation theory used is a time Independent non-degenerate perturbation and reviewed to second order to obtain correction of Tritium Atomic wave function. The condition that used in the system is a relativistic condition by reviewing the movement of electrons within the Atom. The effects of relativity also affect the correction of the wave function of Atom Tritium in the ground state. Tritium is radioactive material that is still relatively safe, and one of the applications of Tritium Atom is on the battery of betavoltaics (Nano Tritium Battery).

The two-electron atomic systems. S-states

NASA Astrophysics Data System (ADS)

Liverts, Evgeny Z.; Barnea, Nir

2010-01-01

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

Elliptical optical solitary waves in a finite nematic liquid crystal cell

NASA Astrophysics Data System (ADS)

Minzoni, Antonmaria A.; Sciberras, Luke W.; Smyth, Noel F.; Worthy, Annette L.

2015-05-01

The addition of orbital angular momentum has been previously shown to stabilise beams of elliptic cross-section. In this article the evolution of such elliptical beams is explored through the use of an approximate methodology based on modulation theory. An approximate method is used as the equations that govern the optical system have no known exact solitary wave solution. This study brings to light two distinct phases in the evolution of a beam carrying orbital angular momentum. The two phases are determined by the shedding of radiation in the form of mass loss and angular momentum loss. The first phase is dominated by the shedding of angular momentum loss through spiral waves. The second phase is dominated by diffractive radiation loss which drives the elliptical solitary wave to a steady state. In addition to modulation theory, the "chirp" variational method is also used to study this evolution. Due to the significant role radiation loss plays in the evolution of an elliptical solitary wave, an attempt is made to couple radiation loss to the chirp variational method. This attempt furthers understanding as to why radiation loss cannot be coupled to the chirp method. The basic reason for this is that there is no consistent manner to match the chirp trial function to the generated radiating waves which is uniformly valid in time. Finally, full numerical solutions of the governing equations are compared with solutions obtained using the various variational approximations, with the best agreement achieved with modulation theory due to its ability to include both mass and angular momentum losses to shed diffractive radiation.

Ultrasonic measurements of the reflection coefficient at a water/polyurethane foam interface.

PubMed

Sagers, Jason D; Haberman, Michael R; Wilson, Preston S

2013-09-01

Measured ultrasonic reflection coefficients as a function of normal incidence angle are reported for several samples of polyurethane foam submerged in a water bath. Three reflection coefficient models are employed as needed in this analysis to approximate the measured data: (1) an infinite plane wave impinging on an elastic halfspace, (2) an infinite plane wave impinging on a single fluid layer overlying a fluid halfspace, and (3) a finite acoustic beam impinging on an elastic halfspace. The compressional wave speed in each sample is calculated by minimizing the sum of squared error (SSE) between the measured and modeled data.

Electromagnetic and scalar diffraction by a right-angled wedge with a uniform surface impedance

NASA Technical Reports Server (NTRS)

Hwang, Y. M.

1974-01-01

The diffraction of an electromagnetic wave by a perfectly-conducting right-angled wedge with one surface covered by a dielectric slab or absorber is considered. The effect of the coated surface is approximated by a uniform surface impedance. The solution of the normally incident electromagnetic problem is facilitated by introducing two scalar fields which satisfy a mixed boundary condition on one surface of the wedge and a Neumann of Dirichlet boundary condition on the other. A functional transformation is employed to simplify the boundary conditions so that eigenfunction expansions can be obtained for the resulting Green's functions. The eigenfunction expansions are transformed into the integral representations which then are evaluated asymptotically by the modified Pauli-Clemmow method of steepest descent. A far zone approximation is made to obtain the scattered field from which the diffraction coefficient is found for scalar plane, cylindrical or sperical wave incident on the edge. With the introduction of a ray-fixed coordinate system, the dyadic diffraction coefficient for plane or cylindrical EM waves normally indicent on the edge is reduced to the sum of two dyads which can be written alternatively as a 2 X 2 diagonal matrix.

Sodium Lidar-observed Strong Inertia-gravity Wave Activities in the Mesopause Region over Fort Collins, Colorado (41 deg N, 105 deg W)

NASA Technical Reports Server (NTRS)

Li, Tao; She, C. -Y.; Liu, Han-Li; Leblanc, Thierry; McDermid, I. Stuart

2007-01-01

In December 2004, the Colorado State University sodium lidar system at Fort Collins, Colorado (41 deg N, 105 deg W), conducted an approximately 80-hour continuous campaign for the simultaneous observations of mesopause region sodium density, temperature, and zonal and meridional winds. This data set reveals the significant inertia-gravity wave activities with a period of approximately 18 hours, which are strong in both wind components since UT day 338 (second day of the campaign), and weak in temperature and sodium density. The considerable variability of wave activities was observed with both wind amplitudes growing up to approximately 40 m/s at 95-100 km in day 339 and then decreasing dramatically in day 340. We also found that the sodium density wave perturbation is correlated in phase with temperature perturbation below 90 km, and approximately 180 deg out of phase above. Applying the linear wave theory, we estimated the wave horizontal propagation direction, horizontal wavelength, and apparent horizontal phase speed to be approximately 25 deg south of west, approximately 1800 +/- 150 km, and approximately 28 +/- 2 m/s, respectively of wave intrinsic period, intrinsic phase speed, and vertical wavelength were also estimated. While the onset of enhanced inertia-gravity wave amplitude in the night of 338 was observed to be in coincidence with short-period gravity wave breaking via convective instability, the decrease of inertia-gravity wave amplitude after noon of day 339 was also observed to coincide with the development of atmospheric dynamical instability layers with downward phase progression clearly correlated with the 18-hour inertia-gravity wave, suggesting likely breaking of this inertia-gravity wave via dynamical (shear) instability.

Asymptotic boundary conditions for dissipative waves: General theory

NASA Technical Reports Server (NTRS)

Hagstrom, Thomas

1990-01-01

An outstanding issue in the computational analysis of time dependent problems is the imposition of appropriate radiation boundary conditions at artificial boundaries. Accurate conditions are developed which are based on the asymptotic analysis of wave propagation over long ranges. Employing the method of steepest descents, dominant wave groups are identified and simple approximations to the dispersion relation are considered in order to derive local boundary operators. The existence of a small number of dominant wave groups may be expected for systems with dissipation. Estimates of the error as a function of domain size are derived under general hypotheses, leading to convergence results. Some practical aspects of the numerical construction of the asymptotic boundary operators are also discussed.

Comparison of techniques for approximating ocean bottom topography in a wave-refraction computer model

NASA Technical Reports Server (NTRS)

Poole, L. R.

1975-01-01

A study of the effects of using different methods for approximating bottom topography in a wave-refraction computer model was conducted. Approximation techniques involving quadratic least squares, cubic least squares, and constrained bicubic polynomial interpolation were compared for computed wave patterns and parameters in the region of Saco Bay, Maine. Although substantial local differences can be attributed to use of the different approximation techniques, results indicated that overall computed wave patterns and parameter distributions were quite similar.

Determination of wave-function functionals: The constrained-search variational method

NASA Astrophysics Data System (ADS)

Pan, Xiao-Yin; Sahni, Viraht; Massa, Lou

2005-09-01

In a recent paper [Phys. Rev. Lett. 93, 130401 (2004)], we proposed the idea of expanding the space of variations in variational calculations of the energy by considering the approximate wave function ψ to be a functional of functions χ , ψ=ψ[χ] , rather than a function. A constrained search is first performed over all functions χ such that the wave-function functional ψ[χ] satisfies a physical constraint or leads to the known value of an observable. A rigorous upper bound to the energy is then obtained via the variational principle. In this paper we generalize the constrained-search variational method, applicable to both ground and excited states, to the determination of arbitrary Hermitian single-particle operators as applied to two-electron atomic and ionic systems. We construct analytical three-parameter ground-state functionals for the H- ion and the He atom through the constraint of normalization. We present the results for the total energy E , the expectations of the single-particle operators W=∑irin , n=-2,-1,1,2 , W=∑iδ(ri) , and W=∑iδ(ri-r) , the structure of the nonlocal Coulomb hole charge ρc(rr') , and the expectations of the two particle operators u2,u,1/u,1/u2 , where u=∣ri-rj∣ . The results for all the expectation values are remarkably accurate when compared with the 1078-parameter wave function of Pekeris, and other wave functions that are not functionals. We conclude by describing our current work on how the constrained-search variational method in conjunction with quantal density-functional theory is being applied to the many-electron case.

Poorer Visual Acuity Is Associated with Declines in Cognitive Performance Across Multiple Cognitive Domains: The Maine-Syracuse Longitudinal Study.

PubMed

Dearborn, Peter J; Elias, Merrill F; Sullivan, Kevin J; Sullivan, Cara E; Robbins, Michael A

2018-06-21

Prior studies have found associations between visual acuity (VA) and cognitive function. However, these studies used a limited range of cognitive measures and did not control for cardiovascular disease risk factors (CVD-RFs) and baseline function. The primary objective of this study was to analyze the associations of VA and cognitive performance using a thorough neuropsychological test battery. This study used community-dwelling sample data across the sixth (2001-2006) and seventh (2006-2010) waves of the Maine-Syracuse Longitudinal Study (n=655). Wave 6 VA as measured by the Snellen Eye Test was the primary predictor of wave 6 and wave 7 Global cognitive performance, Visual-Spatial Organization and Memory, Verbal Episodic Memory, Working Memory, Scanning and Tracking, and Executive Function. Additionally, VA was used to predict longitudinal changes in wave 7 cognitive performance (wave 6 performance adjusted). We analyzed these relationships with multiple linear and logistic regression models adjusted for age, sex, education, ethnicity, depressive symptoms, physical function deficits in addition to CVD-RFs, chronic kidney disease, homocysteine, continuous systolic blood pressure, and hypertension status. Adjusted for demographic covariates and CVD-RFs, poorer VA was associated with concurrent and approximate 5-year declines in Global cognitive function, Visual-Spatial Organization and Memory, and Verbal Episodic Memory. VA may be used in combination with other screening measures to determine risk for cognitive decline. (JINS, 2018, 24, 1-9).

What Density Functional Theory could do for Quantum Information

NASA Astrophysics Data System (ADS)

Mattsson, Ann

2015-03-01

The Hohenberg-Kohn theorem of Density Functional Theory (DFT), and extensions thereof, tells us that all properties of a system of electrons can be determined through their density, which uniquely determines the many-body wave-function. Given access to the appropriate, universal, functionals of the density we would, in theory, be able to determine all observables of any electronic system, without explicit reference to the wave-function. On the other hand, the wave-function is at the core of Quantum Information (QI), with the wave-function of a set of qubits being the central computational resource in a quantum computer. While there is seemingly little overlap between DFT and QI, reliance upon observables form a key connection. Though the time-evolution of the wave-function and associated phase information is fundamental to quantum computation, the initial and final states of a quantum computer are characterized by observables of the system. While observables can be extracted directly from a system's wave-function, DFT tells us that we may be able to intuit a method for extracting them from its density. In this talk, I will review the fundamentals of DFT and how these principles connect to the world of QI. This will range from DFT's utility in the engineering of physical qubits, to the possibility of using it to efficiently (but approximately) simulate Hamiltonians at the logical level. The apparent paradox of describing algorithms based on the quantum mechanical many-body wave-function with a DFT-like theory based on observables will remain a focus throughout. The ultimate goal of this talk is to initiate a dialog about what DFT could do for QI, in theory and in practice. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

Plasma Theory and Simulation Group Annual Progress Report for 1991

DTIC Science & Technology

1991-12-31

beam formation analitically : i) the resistance of the (low-density) to the final, high-density cylindrical wall can be approximated by the regime...model is developed that predicts the ion angular distribution function in a highly collisional sheath. In a previous study2, the normal ion velocity...gets a linear dispersion relation of the form W2 = k 2 (T + Ti/m. + m,), (40) which predicts ion acoustic waves. These waves have the highest frequency

Atomic data for a five-configuration model of Fe XIV

NASA Technical Reports Server (NTRS)

Bhatia, A. K.; Kastner, S. O.

1993-01-01

Collision strengths calculated in the distorted wave approximation are presented for electron excitation of Fe XIV at incident energies of 10, 20 and 30 Rydbergs. Configurations 3s(2)3p, 3s3p(2), 3s(2)3d, 3p(3), and 3s3p3d are included, comprising 40 levels, and wave function mixing coefficients are tabulated. Radiative transition rates are given for the same model using the Superstructure program.

Power Series Approximation for the Correlation Kernel Leading to Kohn-Sham Methods Combining Accuracy, Computational Efficiency, and General Applicability

NASA Astrophysics Data System (ADS)

Erhard, Jannis; Bleiziffer, Patrick; Görling, Andreas

2016-09-01

A power series approximation for the correlation kernel of time-dependent density-functional theory is presented. Using this approximation in the adiabatic-connection fluctuation-dissipation (ACFD) theorem leads to a new family of Kohn-Sham methods. The new methods yield reaction energies and barriers of unprecedented accuracy and enable a treatment of static (strong) correlation with an accuracy of high-level multireference configuration interaction methods but are single-reference methods allowing for a black-box-like handling of static correlation. The new methods exhibit a better scaling of the computational effort with the system size than rivaling wave-function-based electronic structure methods. Moreover, the new methods do not suffer from the problem of singularities in response functions plaguing previous ACFD methods and therefore are applicable to any type of electronic system.

Unimolecular diffusion-mediated reactions with a nonrandom time-modulated absorbing barrier

NASA Technical Reports Server (NTRS)

Bashford, D.; Weaver, D. L.

1986-01-01

A diffusion-reaction model with time-dependent reactivity is formulated and applied to unimolecular reactions. The model is solved exactly numerically and approximately analytically for the unreacted fraction as a function of time. It is shown that the approximate analytical solution is valid even when the system is far from equilibrium, and when the reactivity probability is more complicated than a square-wave function of time. A discussion is also given of an approach to problems of this type using a stochastically fluctuating reactivity, and the first-passage time for a particular example is derived.

Cancellation of spurious arrivals in Green's function extraction and the generalized optical theorem

USGS Publications Warehouse

Snieder, R.; Van Wijk, K.; Haney, M.; Calvert, R.

2008-01-01

The extraction of the Green's function by cross correlation of waves recorded at two receivers nowadays finds much application. We show that for an arbitrary small scatterer, the cross terms of scattered waves give an unphysical wave with an arrival time that is independent of the source position. This constitutes an apparent inconsistency because theory predicts that such spurious arrivals do not arise, after integration over a complete source aperture. This puzzling inconsistency can be resolved for an arbitrary scatterer by integrating the contribution of all sources in the stationary phase approximation to show that the stationary phase contributions to the source integral cancel the spurious arrival by virtue of the generalized optical theorem. This work constitutes an alternative derivation of this theorem. When the source aperture is incomplete, the spurious arrival is not canceled and could be misinterpreted to be part of the Green's function. We give an example of how spurious arrivals provide information about the medium complementary to that given by the direct and scattered waves; the spurious waves can thus potentially be used to better constrain the medium. ?? 2008 The American Physical Society.

Multiconfiguration pair-density functional theory: barrier heights and main group and transition metal energetics.

PubMed

Carlson, Rebecca K; Li Manni, Giovanni; Sonnenberger, Andrew L; Truhlar, Donald G; Gagliardi, Laura

2015-01-13

Kohn-Sham density functional theory, resting on the representation of the electronic density and kinetic energy by a single Slater determinant, has revolutionized chemistry, but for open-shell systems, the Kohn-Sham Slater determinant has the wrong symmetry properties as compared to an accurate wave function. We have recently proposed a theory, called multiconfiguration pair-density functional theory (MC-PDFT), in which the electronic kinetic energy and classical Coulomb energy are calculated from a multiconfiguration wave function with the correct symmetry properties, and the rest of the energy is calculated from a density functional, called the on-top density functional, that depends on the density and the on-top pair density calculated from this wave function. We also proposed a simple way to approximate the on-top density functional by translation of Kohn-Sham exchange-correlation functionals. The method is much less expensive than other post-SCF methods for calculating the dynamical correlation energy starting with a multiconfiguration self-consistent-field wave function as the reference wave function, and initial tests of the theory were quite encouraging. Here, we provide a broader test of the theory by applying it to bond energies of main-group molecules and transition metal complexes, barrier heights and reaction energies for diverse chemical reactions, proton affinities, and the water dimerization energy. Averaged over 56 data points, the mean unsigned error is 3.2 kcal/mol for MC-PDFT, as compared to 6.9 kcal/mol for Kohn-Sham theory with a comparable density functional. MC-PDFT is more accurate on average than complete active space second-order perturbation theory (CASPT2) for main-group small-molecule bond energies, alkyl bond dissociation energies, transition-metal-ligand bond energies, proton affinities, and the water dimerization energy.

Tropical Cyclogenesis in a Tropical Wave Critical Layer: Easterly Waves

NASA Technical Reports Server (NTRS)

Dunkerton, T. J.; Montgomery, M. T.; Wang, Z.

2009-01-01

The development of tropical depressions within tropical waves over the Atlantic and eastern Pacific is usually preceded by a "surface low along the wave" as if to suggest a hybrid wave-vortex structure in which flow streamlines not only undulate with the waves, but form a closed circulation in the lower troposphere surrounding the low. This structure, equatorward of the easterly jet axis, is identified herein as the familiar critical layer of waves in shear flow, a flow configuration which arguably provides the simplest conceptual framework for tropical cyclogenesis resulting from tropical waves, their interaction with the mean flow, and with diabatic processes associated with deep moist convection. The recirculating Kelvin cat's eye within the critical layer represents a sweet spot for tropical cyclogenesis in which a proto-vortex may form and grow within its parent wave. A common location for storm development is given by the intersection of the wave's critical latitude and trough axis at the center of the cat's eye, with analyzed vorticity centroid nearby. The wave and vortex live together for a time, and initially propagate at approximately the same speed. In most cases this coupled propagation continues for a few days after a tropical depression is identified. For easterly waves, as the name suggests, the propagation is westward. It is shown that in order to visualize optimally the associated Lagrangian motions, one should view the flow streamlines, or stream function, in a frame of reference translating horizontally with the phase propagation of the parent wave. In this co-moving frame, streamlines are approximately equivalent to particle trajectories. The closed circulation is quasi-stationary, and a dividing streamline separates air within the cat's eye from air outside.

Linear Water Waves

NASA Astrophysics Data System (ADS)

Kuznetsov, N.; Maz'ya, V.; Vainberg, B.

2002-08-01

This book gives a self-contained and up-to-date account of mathematical results in the linear theory of water waves. The study of waves has many applications, including the prediction of behavior of floating bodies (ships, submarines, tension-leg platforms etc.), the calculation of wave-making resistance in naval architecture, and the description of wave patterns over bottom topography in geophysical hydrodynamics. The first section deals with time-harmonic waves. Three linear boundary value problems serve as the approximate mathematical models for these types of water waves. The next section uses a plethora of mathematical techniques in the investigation of these three problems. The techniques used in the book include integral equations based on Green's functions, various inequalities between the kinetic and potential energy and integral identities which are indispensable for proving the uniqueness theorems. The so-called inverse procedure is applied to constructing examples of non-uniqueness, usually referred to as 'trapped nodes.'

Pseudospin symmetry of the Dirac equation for a Möbius square plus Mie type potential with a Coulomb-like tensor interaction via SUSYQM

NASA Astrophysics Data System (ADS)

Akpan, N. Ikot; Zarrinkamar, S.; Eno, J. Ibanga; Maghsoodi, E.; Hassanabadi, H.

2014-01-01

We investigate the approximate solution of the Dirac equation for a combination of Möbius square and Mie type potentials under the pseudospin symmetry limit by using supersymmetry quantum mechanics. We obtain the bound-state energy equation and the corresponding spinor wave functions in an approximate analytical manner. We comment on the system via various useful figures and tables.

Alternative derivation of an exchange-only density-functional optimized effective potential

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

Joubert, D. P.

2007-10-15

An alternative derivation of the exchange-only density-functional optimized effective potential equation is given. It is shown that the localized Hartree-Fock-common energy denominator Green's function approximation (LHF-CEDA) for the density-functional exchange potential proposed independently by Della Sala and Goerling [J. Chem. Phys. 115, 5718 (2001)] and Gritsenko and Baerends [Phys. Rev. A 64, 42506 (2001)] can be derived as an approximation to the OEP exchange potential in a similar way that the KLI approximation [Phys. Rev. A 45, 5453 (1992)] was derived. An exact expression for the correction term to the LHF-CEDA approximation can thus be found. The correction term canmore » be expressed in terms of the first-order perturbation-theory many-electron wave function shift when the Kohn-Sham Hamiltonian is subjected to a perturbation equal to the difference between the density-functional exchange potential and the Hartree-Fock nonlocal potential, expressed in terms of the Kohn-Sham orbitals. An explicit calculation shows that the density weighted mean of the correction term is zero, confirming that the LHF-CEDA approximation can be interpreted as a mean-field approximation. The corrected LHF-CEDA equation and the optimized effective potential equation are shown to be identical, with information distributed differently between terms in the equations. For a finite system the correction term falls off at least as fast as 1/r{sup 4} for large r.« less

Alternative derivation of an exchange-only density-functional optimized effective potential

NASA Astrophysics Data System (ADS)

Joubert, D. P.

2007-10-01

An alternative derivation of the exchange-only density-functional optimized effective potential equation is given. It is shown that the localized Hartree-Fock common energy denominator Green’s function approximation (LHF-CEDA) for the density-functional exchange potential proposed independently by Della Sala and Görling [J. Chem. Phys. 115, 5718 (2001)] and Gritsenko and Baerends [Phys. Rev. A 64, 42506 (2001)] can be derived as an approximation to the OEP exchange potential in a similar way that the KLI approximation [Phys. Rev. A 45, 5453 (1992)] was derived. An exact expression for the correction term to the LHF-CEDA approximation can thus be found. The correction term can be expressed in terms of the first-order perturbation-theory many-electron wave function shift when the Kohn-Sham Hamiltonian is subjected to a perturbation equal to the difference between the density-functional exchange potential and the Hartree-Fock nonlocal potential, expressed in terms of the Kohn-Sham orbitals. An explicit calculation shows that the density weighted mean of the correction term is zero, confirming that the LHF-CEDA approximation can be interpreted as a mean-field approximation. The corrected LHF-CEDA equation and the optimized effective potential equation are shown to be identical, with information distributed differently between terms in the equations. For a finite system the correction term falls off at least as fast as 1/r4 for large r .

Semiclassical Wheeler-DeWitt equation: Solutions for long-wavelength fields

NASA Astrophysics Data System (ADS)

Salopek, D. S.; Stewart, J. M.; Parry, J.

1993-07-01

In the long-wavelength approximation, a general set of semiclassical wave functionals is given for gravity and matter interacting in 3+1 dimensions. In the long-wavelength theory, one neglects second-order spatial gradients in the energy constraint. These solutions satisfy the Hamilton-Jacobi equation, the momentum constraint, and the equation of continuity. It is essential to introduce inhomogeneities to discuss the role of time. The time hypersurface is chosen to be a homogeneous field in the wave functional. It is shown how to introduce tracer particles through a dust field χ into the dynamical system. The formalism can be used to describe stochastic inflation.

Pair correlations in low-lying T =0 states of odd-odd nuclei with six nucleons

NASA Astrophysics Data System (ADS)

Fu, G. J.; Zhao, Y. M.; Arima, A.

2018-02-01

In this paper, we study pair correlations in low-lying T =0 states for two typical cases of odd-odd N =Z nuclei. The first case is six nucleons in a single j =9 /2 shell, for which we study the S -broken-pair approximation, the isoscalar spin-1 pair condensation, and the isoscalar spin-aligned pair condensation, with schematic interactions. In the second case, we study pair approximations and correlation energies for 22Na, 34Cl, 46V, 62Ga, and 94Ag in multi-j shells with effective interactions. A few T =0 states are found to be well represented by isoscalar nucleon pairs. The isoscalar spin-aligned pairs play an important role for the yrast T =0 states with I ˜2 j and I ˜Imax in 22Na, 46V, and 94Ag. The overlap between the isoscalar J =1 pair wave function and the shell-model wave function is around 0.5 for the I =1 ,3 states of 34Cl and the I =1 state of 94Ag. The I =9 state of 62Ga is very well described by the isoscalar J =3 pair condensation. The broken-pair approximation (which is similar to the 2-quasiparticle excitation of the isovector pair condensation) is appropriate for quite few states, such as the I =1 -3 states of 34Cl and the I =5 state of 62Ga. The correlation energies are presented in this paper. It is noted that the picture based on nucleon-pair wave functions is not always in agreement with the picture based on correlation energies.

Sinc-interpolants in the energy plane for regular solution, Jost function, and its zeros of quantum scattering

NASA Astrophysics Data System (ADS)

Annaby, M. H.; Asharabi, R. M.

2018-01-01

In a remarkable note of Chadan [Il Nuovo Cimento 39, 697-703 (1965)], the author expanded both the regular wave function and the Jost function of the quantum scattering problem using an interpolation theorem of Valiron [Bull. Sci. Math. 49, 181-192 (1925)]. These expansions have a very slow rate of convergence, and applying them to compute the zeros of the Jost function, which lead to the important bound states, gives poor convergence rates. It is our objective in this paper to introduce several efficient interpolation techniques to compute the regular wave solution as well as the Jost function and its zeros approximately. This work continues and improves the results of Chadan and other related studies remarkably. Several worked examples are given with illustrations and comparisons with existing methods.

Born scattering of long-period body waves

NASA Astrophysics Data System (ADS)

Dalkolmo, Jörg; Friederich, Wolfgang

2000-09-01

The Born approximation is applied to the modelling of the propagation of deeply turning long-period body waves through heterogeneities in the lowermost mantle. We use an exact Green's function for a spherically symmetric earth model that also satisfies the appropriate boundary conditions at internal boundaries and the surface of the earth. The scattered displacement field is obtained by a numerical quadrature of the product of the Green's function, the exciting wavefield and structural perturbations. We study three examples: scattering of long-period P waves from a plume rising from the core-mantle boundary (CMB), generation of long-period precursors to PKIKP by strong, localized scatterers at the CMB, and propagation of core-diffracted P waves through large-scale heterogeneities in D''. The main results are as follows: (1) the signals scattered from a realistic plume are small with relative amplitudes of less than 2 per cent at a period of 20s, rendering plume detection a fairly difficult task; (2) strong heterogeneities at the CMB of appropriate size may produce observable long-period precursors to PKIKP in spite of the presence of a diffraction from the PKP-B caustic; (3) core-diffracted P waves (Pdiff) are sensitive to structure in D'' far off the geometrical ray path and also far beyond the entry and exit points of the ray into and out of D'' sensitivity kernels exhibit ring-shaped patterns of alternating sign reminiscent of Fresnel zones; (4) Pdiff also shows a non-negligible sensitivity to shear wave velocity in D'' (5) down to periods of 40s, the Born approximation is sufficiently accurate to allow waveform modelling of Pdiff through large-scale heterogeneities in D'' of up to 5 per cent.

Essential role for Abi1 in embryonic survival and WAVE2 complex integrity.

PubMed

Dubielecka, Patrycja M; Ladwein, Kathrin I; Xiong, Xiaoling; Migeotte, Isabelle; Chorzalska, Anna; Anderson, Kathryn V; Sawicki, Janet A; Rottner, Klemens; Stradal, Theresia E; Kotula, Leszek

2011-04-26

Abl interactor 1 (Abi1) plays a critical function in actin cytoskeleton dynamics through participation in the WAVE2 complex. To gain a better understanding of the specific role of Abi1, we generated a conditional Abi1-KO mouse model and MEFs lacking Abi1 expression. Abi1-KO cells displayed defective regulation of the actin cytoskeleton, and this dysregulation was ascribed to altered activity of the WAVE2 complex. Changes in motility of Abi1-KO cells were manifested by a decreased migration rate and distance but increased directional persistence. Although these phenotypes did not correlate with peripheral ruffling, which was unaffected, Abi1-KO cells exhibited decreased dorsal ruffling. Western blotting analysis of Abi1-KO cell lysates indicated reduced levels of the WAVE complex components WAVE1 and WAVE2, Nap1, and Sra-1/PIR121. Although relative Abi2 levels were more than doubled in Abi1-KO cells, the absolute Abi2 expression in these cells amounted only to a fifth of Abi1 levels in the control cell line. This finding suggests that the presence of Abi1 is critical for the integrity and stability of WAVE complex and that Abi2 levels are not sufficiently increased to compensate fully for the loss of Abi1 in KO cells and to restore the integrity and function of the WAVE complex. The essential function of Abi1 in WAVE complexes and their regulation might explain the observed embryonic lethality of Abi1-deficient embryos, which survived until approximately embryonic day 11.5 and displayed malformations in the developing heart and brain. Cells lacking Abi1 and the conditional Abi1-KO mouse will serve as critical models for defining Abi1 function.

Essential role for Abi1 in embryonic survival and WAVE2 complex integrity

PubMed Central

Dubielecka, Patrycja M.; Ladwein, Kathrin I.; Xiong, Xiaoling; Migeotte, Isabelle; Chorzalska, Anna; Anderson, Kathryn V.; Sawicki, Janet A.; Rottner, Klemens; Stradal, Theresia E.; Kotula, Leszek

2011-01-01

Abl interactor 1 (Abi1) plays a critical function in actin cytoskeleton dynamics through participation in the WAVE2 complex. To gain a better understanding of the specific role of Abi1, we generated a conditional Abi1-KO mouse model and MEFs lacking Abi1 expression. Abi1-KO cells displayed defective regulation of the actin cytoskeleton, and this dysregulation was ascribed to altered activity of the WAVE2 complex. Changes in motility of Abi1-KO cells were manifested by a decreased migration rate and distance but increased directional persistence. Although these phenotypes did not correlate with peripheral ruffling, which was unaffected, Abi1-KO cells exhibited decreased dorsal ruffling. Western blotting analysis of Abi1-KO cell lysates indicated reduced levels of the WAVE complex components WAVE1 and WAVE2, Nap1, and Sra-1/PIR121. Although relative Abi2 levels were more than doubled in Abi1-KO cells, the absolute Abi2 expression in these cells amounted only to a fifth of Abi1 levels in the control cell line. This finding suggests that the presence of Abi1 is critical for the integrity and stability of WAVE complex and that Abi2 levels are not sufficiently increased to compensate fully for the loss of Abi1 in KO cells and to restore the integrity and function of the WAVE complex. The essential function of Abi1 in WAVE complexes and their regulation might explain the observed embryonic lethality of Abi1-deficient embryos, which survived until approximately embryonic day 11.5 and displayed malformations in the developing heart and brain. Cells lacking Abi1 and the conditional Abi1-KO mouse will serve as critical models for defining Abi1 function. PMID:21482783

First targeted search for gravitational-wave bursts from core-collapse supernovae in data of first-generation laser interferometer detectors

NASA Astrophysics Data System (ADS)

Abbott, B. P.; Abbott, R.; Abbott, T. D.; Abernathy, M. R.; Acernese, F.; Ackley, K.; Adams, C.; Adams, T.; Addesso, P.; Adhikari, R. X.; Adya, V. B.; Affeldt, C.; Agathos, M.; Agatsuma, K.; Aggarwal, N.; Aguiar, O. D.; Aiello, L.; Ain, A.; Ajith, P.; Allen, B.; Allocca, A.; Altin, P. A.; Anderson, S. B.; Anderson, W. G.; Arai, K.; Araya, M. C.; Arceneaux, C. C.; Areeda, J. S.; Arnaud, N.; Arun, K. G.; Ascenzi, S.; Ashton, G.; Ast, M.; Aston, S. M.; Astone, P.; Aufmuth, P.; Aulbert, C.; Babak, S.; Bacon, P.; Bader, M. K. M.; Baker, P. T.; Baldaccini, F.; Ballardin, G.; Ballmer, S. W.; Barayoga, J. C.; Barclay, S. E.; Barish, B. C.; Barker, D.; Barone, F.; Barr, B.; Barsotti, L.; Barsuglia, M.; Barta, D.; Bartlett, J.; Bartos, I.; Bassiri, R.; Basti, A.; Batch, J. C.; Baune, C.; Bavigadda, V.; Bazzan, M.; Behnke, B.; Bejger, M.; Bell, A. S.; Bell, C. J.; Berger, B. K.; Bergman, J.; Bergmann, G.; Berry, C. P. L.; Bersanetti, D.; Bertolini, A.; Betzwieser, J.; Bhagwat, S.; Bhandare, R.; Bilenko, I. A.; Billingsley, G.; Birch, J.; Birney, R.; Biscans, S.; Bisht, A.; Bitossi, M.; Biwer, C.; Bizouard, M. A.; Blackburn, J. K.; Blair, C. D.; Blair, D. G.; Blair, R. M.; Bloemen, S.; Bock, O.; Bodiya, T. P.; Boer, M.; Bogaert, G.; Bogan, C.; Bohe, A.; Bojtos, P.; Bond, C.; Bondu, F.; Bonnand, R.; Boom, B. A.; Bork, R.; Boschi, V.; Bose, S.; Bouffanais, Y.; Bozzi, A.; Bradaschia, C.; Brady, P. R.; Braginsky, V. B.; Branchesi, M.; Brau, J. E.; Briant, T.; Brillet, A.; Brinkmann, M.; Brisson, V.; Brockill, P.; Brooks, A. F.; Brown, D. A.; Brown, D. D.; Brown, N. M.; Buchanan, C. C.; Buikema, A.; Bulik, T.; Bulten, H. J.; Buonanno, A.; Buskulic, D.; Buy, C.; Byer, R. L.; Cadonati, L.; Cagnoli, G.; Cahillane, C.; Calderón Bustillo, J.; Callister, T.; Calloni, E.; Camp, J. B.; Cannon, K. C.; Cao, J.; Capano, C. D.; Capocasa, E.; Carbognani, F.; Caride, S.; Casanueva Diaz, J.; Casentini, C.; Caudill, S.; Cavaglià, M.; Cavalier, F.; Cavalieri, R.; Cella, G.; Cepeda, C. B.; Cerboni Baiardi, L.; Cerretani, G.; Cesarini, E.; Chakraborty, R.; Chalermsongsak, T.; Chamberlin, S. J.; Chan, M.; Chao, S.; Charlton, P.; Chassande-Mottin, E.; Chen, H. Y.; Chen, Y.; Cheng, C.; Chincarini, A.; Chiummo, A.; Cho, H. S.; Cho, M.; Chow, J. H.; Christensen, N.; Chu, Q.; Chua, S.; Chung, S.; Ciani, G.; Clara, F.; Clark, J. A.; Cleva, F.; Coccia, E.; Cohadon, P.-F.; Colla, A.; Collette, C. G.; Cominsky, L.; Constancio, M.; Conte, A.; Conti, L.; Cook, D.; Corbitt, T. R.; Cornish, N.; Corpuz, A.; Corsi, A.; Cortese, S.; Costa, C. A.; Coughlin, M. W.; Coughlin, S. B.; Coulon, J.-P.; Countryman, S. T.; Couvares, P.; Coward, D. M.; Cowart, M. J.; Coyne, D. C.; Coyne, R.; Craig, K.; Creighton, J. D. E.; Cripe, J.; Crowder, S. G.; Cumming, A.; Cunningham, L.; Cuoco, E.; Dal Canton, T.; Danilishin, S. L.; D'Antonio, S.; Danzmann, K.; Darman, N. S.; Dattilo, V.; Dave, I.; Daveloza, H. P.; Davier, M.; Davies, G. S.; Daw, E. J.; Day, R.; DeBra, D.; Debreczeni, G.; Degallaix, J.; De Laurentis, M.; Deléglise, S.; Del Pozzo, W.; Denker, T.; Dent, T.; Dergachev, V.; De Rosa, R.; DeRosa, R. T.; DeSalvo, R.; Dhurandhar, S.; Díaz, M. C.; Di Fiore, L.; Di Giovanni, M.; Di Girolamo, T.; Di Lieto, A.; Di Pace, S.; Di Palma, I.; Di Virgilio, A.; Dojcinoski, G.; Dolique, V.; Donovan, F.; Dooley, K. L.; Doravari, S.; Douglas, R.; Downes, T. P.; Drago, M.; Drever, R. W. P.; Driggers, J. C.; Du, Z.; Ducrot, M.; Dwyer, S. E.; Edo, T. B.; Edwards, M. C.; Effler, A.; Eggenstein, H.-B.; Ehrens, P.; Eichholz, J.; Eikenberry, S. S.; Engels, W.; Essick, R. C.; Etzel, T.; Evans, M.; Evans, T. M.; Everett, R.; Factourovich, M.; Fafone, V.; Fair, H.; Fairhurst, S.; Fan, X.; Fang, Q.; Farinon, S.; Farr, B.; Farr, W. M.; Favata, M.; Fays, M.; Fehrmann, H.; Fejer, M. M.; Ferrante, I.; Ferreira, E. C.; Ferrini, F.; Fidecaro, F.; Fiori, I.; Fiorucci, D.; Fisher, R. P.; Flaminio, R.; Fletcher, M.; Fournier, J.-D.; Frasca, S.; Frasconi, F.; Frei, Z.; Freise, A.; Frey, R.; Frey, V.; Fricke, T. T.; Fritschel, P.; Frolov, V. V.; Fulda, P.; Fyffe, M.; Gabbard, H. A. G.; Gair, J. R.; Gammaitoni, L.; Gaonkar, S. G.; Garufi, F.; Gaur, G.; Gehrels, N.; Gemme, G.; Genin, E.; Gennai, A.; George, J.; Gergely, L.; Germain, V.; Ghosh, Archisman; Ghosh, S.; Giaime, J. A.; Giardina, K. D.; Giazotto, A.; Gill, K.; Glaefke, A.; Goetz, E.; Goetz, R.; Gondan, L.; González, G.; Gonzalez Castro, J. M.; Gopakumar, A.; Gordon, N. A.; Gorodetsky, M. L.; Gossan, S. E.; Gosselin, M.; Gouaty, R.; Grado, A.; Graef, C.; Graff, P. B.; Granata, M.; Grant, A.; Gras, S.; Gray, C.; Greco, G.; Green, A. C.; Groot, P.; Grote, H.; Grunewald, S.; Guidi, G. M.; Guo, X.; Gupta, A.; Gupta, M. K.; Gushwa, K. E.; Gustafson, E. K.; Gustafson, R.; Hacker, J. J.; Hall, B. R.; Hall, E. D.; Hammond, G.; Haney, M.; Hanke, M. M.; Hanks, J.; Hanna, C.; Hannam, M. D.; Hanson, J.; Hardwick, T.; Harms, J.; Harry, G. M.; Harry, I. W.; Hart, M. J.; Hartman, M. T.; Haster, C.-J.; Haughian, K.; Heidmann, A.; Heintze, M. C.; Heitmann, H.; Hello, P.; Hemming, G.; Hendry, M.; Heng, I. S.; Hennig, J.; Heptonstall, A. W.; Heurs, M.; Hild, S.; Hoak, D.; Hodge, K. A.; Hofman, D.; Hollitt, S. E.; Holt, K.; Holz, D. E.; Hopkins, P.; Hosken, D. J.; Hough, J.; Houston, E. A.; Howell, E. J.; Hu, Y. M.; Huang, S.; Huerta, E. A.; Huet, D.; Hughey, B.; Husa, S.; Huttner, S. H.; Huynh-Dinh, T.; Idrisy, A.; Indik, N.; Ingram, D. R.; Inta, R.; Isa, H. N.; Isac, J.-M.; Isi, M.; Islas, G.; Isogai, T.; Iyer, B. R.; Izumi, K.; Jacqmin, T.; Jang, H.; Jani, K.; Jaranowski, P.; Jawahar, S.; Jiménez-Forteza, F.; Johnson, W. W.; Jones, D. I.; Jones, R.; Jonker, R. J. G.; Ju, L.; Haris, K.; Kalaghatgi, C. V.; Kalmus, P.; Kalogera, V.; Kamaretsos, I.; Kandhasamy, S.; Kang, G.; Kanner, J. B.; Karki, S.; Kasprzack, M.; Katsavounidis, E.; Katzman, W.; Kaufer, S.; Kaur, T.; Kawabe, K.; Kawazoe, F.; Kéfélian, F.; Kehl, M. S.; Keitel, D.; Kelley, D. B.; Kells, W.; Kennedy, R.; Key, J. S.; Khalaidovski, A.; Khalili, F. Y.; Khan, I.; Khan, S.; Khan, Z.; Khazanov, E. A.; Kijbunchoo, N.; Kim, Chunglee; Kim, J.; Kim, K.; Kim, Nam-Gyu; Kim, Namjun; Kim, Y.-M.; King, E. J.; King, P. J.; Kinzel, D. L.; Kissel, J. S.; Kleybolte, L.; Klimenko, S.; Koehlenbeck, S. M.; Kokeyama, K.; Koley, S.; Kondrashov, V.; Kontos, A.; Korobko, M.; Korth, W. Z.; Kowalska, I.; Kozak, D. B.; Kringel, V.; Krishnan, B.; Królak, A.; Krueger, C.; Kuehn, G.; Kumar, P.; Kuo, L.; Kutynia, A.; Lackey, B. D.; Landry, M.; Lange, J.; Lantz, B.; Lasky, P. D.; Lazzarini, A.; Lazzaro, C.; Leaci, P.; Leavey, S.; Lebigot, E. O.; Lee, C. H.; Lee, H. K.; Lee, H. M.; Lee, K.; Lenon, A.; Leonardi, M.; Leong, J. R.; Leroy, N.; Letendre, N.; Levin, Y.; Levine, B. M.; Li, T. G. F.; Libson, A.; Littenberg, T. B.; Lockerbie, N. A.; Loew, K.; Logue, J.; Lombardi, A. L.; Lord, J. E.; Lorenzini, M.; Loriette, V.; Lormand, M.; Losurdo, G.; Lough, J. D.; Lück, H.; Lundgren, A. P.; Luo, J.; Lynch, R.; Ma, Y.; MacDonald, T.; Machenschalk, B.; MacInnis, M.; Macleod, D. M.; Magaña-Sandoval, F.; Magee, R. M.; Mageswaran, M.; Majorana, E.; Maksimovic, I.; Malvezzi, V.; Man, N.; Mandel, I.; Mandic, V.; Mangano, V.; Mansell, G. L.; Manske, M.; Mantovani, M.; Marchesoni, F.; Marion, F.; Márka, S.; Márka, Z.; Markosyan, A. S.; Maros, E.; Martelli, F.; Martellini, L.; Martin, I. W.; Martin, R. M.; Martynov, D. V.; Marx, J. N.; Mason, K.; Masserot, A.; Massinger, T. J.; Masso-Reid, M.; Mastrogiovanni, S.; Matichard, F.; Matone, L.; Mavalvala, N.; Mazumder, N.; Mazzolo, G.; McCarthy, R.; McClelland, D. E.; McCormick, S.; McGuire, S. C.; McIntyre, G.; McIver, J.; McManus, D. J.; McWilliams, S. T.; Meacher, D.; Meadors, G. D.; Meidam, J.; Melatos, A.; Mendell, G.; Mendoza-Gandara, D.; Mercer, R. A.; Merilh, E. L.; Merzougui, M.; Meshkov, S.; Messenger, C.; Messick, C.; Metzdorff, R.; Meyers, P. M.; Mezzani, F.; Miao, H.; Michel, C.; Middleton, H.; Mikhailov, E. E.; Milano, L.; Miller, A. L.; Miller, J.; Millhouse, M.; Minenkov, Y.; Ming, J.; Mirshekari, S.; Mishra, C.; Mitra, S.; Mitrofanov, V. P.; Mitselmakher, G.; Mittleman, R.; Moggi, A.; Mohan, M.; Mohapatra, S. R. P.; Montani, M.; Moore, B. C.; Moore, C. J.; Moraru, D.; Moreno, G.; Morriss, S. R.; Mossavi, K.; Mours, B.; Mow-Lowry, C. M.; Mueller, C. L.; Mueller, G.; Muir, A. W.; Mukherjee, Arunava; Mukherjee, D.; Mukherjee, S.; Mukund, K. N.; Mullavey, A.; Munch, J.; Murphy, D. J.; Murray, P. G.; Mytidis, A.; Nardecchia, I.; Naticchioni, L.; Nayak, R. K.; Necula, V.; Nedkova, K.; Nelemans, G.; Neri, M.; Neunzert, A.; Newton, G.; Nguyen, T. T.; Nielsen, A. B.; Nissanke, S.; Nitz, A.; Nocera, F.; Nolting, D.; Normandin, M. E. N.; Nuttall, L. K.; Oberling, J.; Ochsner, E.; O'Dell, J.; Oelker, E.; Ogin, G. H.; Oh, J. J.; Oh, S. H.; Ohme, F.; Oliver, M.; Oppermann, P.; Oram, Richard J.; O'Reilly, B.; O'Shaughnessy, R.; Ott, C. D.; Ottaway, D. J.; Ottens, R. S.; Overmier, H.; Owen, B. J.; Pai, A.; Pai, S. A.; Palamos, J. R.; Palashov, O.; Palomba, C.; Pal-Singh, A.; Pan, H.; Pankow, C.; Pannarale, F.; Pant, B. C.; Paoletti, F.; Paoli, A.; Papa, M. A.; Paris, H. R.; Parker, W.; Pascucci, D.; Pasqualetti, A.; Passaquieti, R.; Passuello, D.; Patricelli, B.; Patrick, Z.; Pearlstone, B. L.; Pedraza, M.; Pedurand, R.; Pekowsky, L.; Pele, A.; Penn, S.; Pereira, R.; Perreca, A.; Phelps, M.; Piccinni, O. J.; Pichot, M.; Piergiovanni, F.; Pierro, V.; Pillant, G.; Pinard, L.; Pinto, I. M.; Pitkin, M.; Poggiani, R.; Popolizio, P.; Post, A.; Powell, J.; Prasad, J.; Predoi, V.; Premachandra, S. S.; Prestegard, T.; Price, L. R.; Prijatelj, M.; Principe, M.; Privitera, S.; Prix, R.; Prodi, G. A.; Prokhorov, L.; Puncken, O.; Punturo, M.; Puppo, P.; Pürrer, M.; Qi, H.; Qin, J.; Quetschke, V.; Quintero, E. A.; Quitzow-James, R.; Raab, F. J.; Rabeling, D. S.; Radkins, H.; Raffai, P.; Raja, S.; Rakhmanov, M.; Rapagnani, P.; Raymond, V.; Razzano, M.; Re, V.; Read, J.; Reed, C. M.; Regimbau, T.; Rei, L.; Reid, S.; Reitze, D. H.; Rew, H.; Ricci, F.; Riles, K.; Robertson, N. A.; Robie, R.; Robinet, F.; Rocchi, A.; Rolland, L.; Rollins, J. G.; Roma, V. J.; Romano, J. D.; Romano, R.; Romanov, G.; Romie, J. H.; Rosińska, D.; Rowan, S.; Rüdiger, A.; Ruggi, P.; Ryan, K.; Sachdev, S.; Sadecki, T.; Sadeghian, L.; Salconi, L.; Saleem, M.; Salemi, F.; Samajdar, A.; Sammut, L.; Sanchez, E. J.; Sandberg, V.; Sandeen, B.; Sanders, J. R.; Santamaria, L.; Sassolas, B.; Sathyaprakash, B. S.; Saulson, P. R.; Sauter, O. E. S.; Savage, R. L.; Sawadsky, A.; Schale, P.; Schilling, R.; Schmidt, J.; Schmidt, P.; Schnabel, R.; Schofield, R. M. S.; Schönbeck, A.; Schreiber, E.; Schuette, D.; Schutz, B. F.; Scott, J.; Scott, S. M.; Sellers, D.; Sentenac, D.; Sequino, V.; Sergeev, A.; Serna, G.; Setyawati, Y.; Sevigny, A.; Shaddock, D. A.; Shahriar, M. S.; Shaltev, M.; Shao, Z.; Shapiro, B.; Shawhan, P.; Sheperd, A.; Shoemaker, D. H.; Shoemaker, D. M.; Siellez, K.; Siemens, X.; Sieniawska, M.; Sigg, D.; Silva, A. D.; Simakov, D.; Singer, A.; Singer, L. P.; Singh, A.; Singh, R.; Singhal, A.; Sintes, A. M.; Slagmolen, B. J. J.; Smith, J. R.; Smith, N. D.; Smith, R. J. E.; Son, E. J.; Sorazu, B.; Sorrentino, F.; Souradeep, T.; Srivastava, A. K.; Staley, A.; Steinke, M.; Steinlechner, J.; Steinlechner, S.; Steinmeyer, D.; Stephens, B. C.; Stone, R.; Strain, K. A.; Straniero, N.; Stratta, G.; Strauss, N. A.; Strigin, S.; Sturani, R.; Stuver, A. L.; Summerscales, T. Z.; Sun, L.; Sutton, P. J.; Swinkels, B. L.; Szczepańczyk, M. J.; Tacca, M.; Talukder, D.; Tanner, D. B.; Tápai, M.; Tarabrin, S. P.; Taracchini, A.; Taylor, R.; Theeg, T.; Thirugnanasambandam, M. P.; Thomas, E. G.; Thomas, M.; Thomas, P.; Thorne, K. A.; Thorne, K. S.; Thrane, E.; Tiwari, S.; Tiwari, V.; Tokmakov, K. V.; Tomlinson, C.; Tonelli, M.; Torres, C. V.; Torrie, C. I.; Töyrä, D.; Travasso, F.; Traylor, G.; Trifirò, D.; Tringali, M. C.; Trozzo, L.; Tse, M.; Turconi, M.; Tuyenbayev, D.; Ugolini, D.; Unnikrishnan, C. S.; Urban, A. L.; Usman, S. A.; Vahlbruch, H.; Vajente, G.; Valdes, G.; van Bakel, N.; van Beuzekom, M.; van den Brand, J. F. J.; Van Den Broeck, C.; Vander-Hyde, D. C.; van der Schaaf, L.; van Heijningen, J. V.; van Veggel, A. A.; Vardaro, M.; Vass, S.; Vasúth, M.; Vaulin, R.; Vecchio, A.; Vedovato, G.; Veitch, J.; Veitch, P. J.; Venkateswara, K.; Verkindt, D.; Vetrano, F.; Viceré, A.; Vinciguerra, S.; Vine, D. J.; Vinet, J.-Y.; Vitale, S.; Vo, T.; Vocca, H.; Vorvick, C.; Voss, D. V.; Vousden, W. D.; Vyatchanin, S. P.; Wade, A. R.; Wade, L. E.; Wade, M.; Walker, M.; Wallace, L.; Walsh, S.; Wang, G.; Wang, H.; Wang, M.; Wang, X.; Wang, Y.; Ward, R. L.; Warner, J.; Was, M.; Weaver, B.; Wei, L.-W.; Weinert, M.; Weinstein, A. J.; Weiss, R.; Welborn, T.; Wen, L.; Weßels, P.; Westphal, T.; Wette, K.; Whelan, J. T.; Whitcomb, S. E.; White, D. J.; Whiting, B. F.; Williams, R. D.; Williamson, A. R.; Willis, J. L.; Willke, B.; Wimmer, M. H.; Winkler, W.; Wipf, C. C.; Wittel, H.; Woan, G.; Worden, J.; Wright, J. L.; Wu, G.; Yablon, J.; Yam, W.; Yamamoto, H.; Yancey, C. C.; Yap, M. J.; Yu, H.; Yvert, M.; ZadroŻny, A.; Zangrando, L.; Zanolin, M.; Zendri, J.-P.; Zevin, M.; Zhang, F.; Zhang, L.; Zhang, M.; Zhang, Y.; Zhao, C.; Zhou, M.; Zhou, Z.; Zhu, X. J.; Zucker, M. E.; Zuraw, S. E.; Zweizig, J.; LIGO Scientific Collaboration; Virgo Collaboration

2016-11-01

We present results from a search for gravitational-wave bursts coincident with two core-collapse supernovae observed optically in 2007 and 2011. We employ data from the Laser Interferometer Gravitational-wave Observatory (LIGO), the Virgo gravitational-wave observatory, and the GEO 600 gravitational-wave observatory. The targeted core-collapse supernovae were selected on the basis of (1) proximity (within approximately 15 Mpc), (2) tightness of observational constraints on the time of core collapse that defines the gravitational-wave search window, and (3) coincident operation of at least two interferometers at the time of core collapse. We find no plausible gravitational-wave candidates. We present the probability of detecting signals from both astrophysically well-motivated and more speculative gravitational-wave emission mechanisms as a function of distance from Earth, and discuss the implications for the detection of gravitational waves from core-collapse supernovae by the upgraded Advanced LIGO and Virgo detectors.

Validity of virial theorem in all-electron mixed basis density functional, Hartree–Fock, and GW calculations

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

Kuwahara, Riichi; Accelrys K. K., Kasumigaseki Tokyu Building 17F, 3-7-1 Kasumigaseki, Chiyoda-ku, Tokyo 100-0013; Tadokoro, Yoichi

In this paper, we calculate kinetic and potential energy contributions to the electronic ground-state total energy of several isolated atoms (He, Be, Ne, Mg, Ar, and Ca) by using the local density approximation (LDA) in density functional theory, the Hartree–Fock approximation (HFA), and the self-consistent GW approximation (GWA). To this end, we have implemented self-consistent HFA and GWA routines in our all-electron mixed basis code, TOMBO. We confirm that virial theorem is fairly well satisfied in all of these approximations, although the resulting eigenvalue of the highest occupied molecular orbital level, i.e., the negative of the ionization potential, is inmore » excellent agreement only in the case of the GWA. We find that the wave function of the lowest unoccupied molecular orbital level of noble gas atoms is a resonating virtual bound state, and that of the GWA spreads wider than that of the LDA and thinner than that of the HFA.« less

Sea Surface Scattering of Radar Signals in Ku- and C-Bands: the Role of Breaking Waves

NASA Astrophysics Data System (ADS)

Voronovich, A.; Zavorotny, V.

2001-05-01

A small-slope approximation (SSA) is used for numerical calculations of a radar backscattering cross section of the ocean surface for both Ku- and C-bands for wind speeds ranging from 5 m/s to 15 m/s as a function of an incident angle. Both the lowest order of the SSA and the one that includes the next-order correction to it are considered. The initial calculations were made assuming Gaussian statistics of sea surface and the Elfouhaily et al. surface-height spectrum for fully developed seas (T. Elfouhaily et al., J. Geophys. Res., vol.102, pp.15,781-15,796 (1997)). Empirical scattering models CMOD2-I3 and SASS-II are used for comparison. Theoretical calculations are in good overall agreement with the experiment, being within a 2 dB accuracy on average with a 3 dB maximal discrepancy. The only exception is HH-polarization in the upwind direction where discrepancies reach 5.7 dB for an incidence angle of 60{° }. Note that the SSA allows controlling the accuracy of calculations by comparing the results of the lowest order approximation with corrections originated from higher order terms. The discrepancy between our calculations and empirical data for HH polarization appears to be significantly larger then accuracy of the calculations. Hence, the reason for it should be attributed to the inadequate sea-roughness model. We have checked a hypothesis that steep waves are responsible for this effect. We assumed that the contribution from steep waves could be evaluated in the geometric optics approximation. This allowed us to retrieve the probability density function of large slopes based on comparison of theoretical calculations and experimental data for Ku-band at HH polarization. It was found that in the upwind direction this function could be approximated by a simple relationship: \\[ \\text{Log}_{10}P(a_{x},0) = -2.84 + 0.097ṡ U + 1.33ṡ a_{x}, \\] where U is wind speed in m/s and ax>0.8 is the appropriate slope. Note that such large slopes cannot belong to steady waves and rather correspond to breaking ones. Calculations were performed again for both bands and polarizations with the contribution from breakers included. Corrections to VV-polarization appeared to be relatively small, since the level of backscattering from the background roughness (without breakers) is large as compared to the case of HH-polarization. With the contribution from steep waves included, the backscattering cross section corresponds to experimental results within a 1-2 dB accuracy for winds ranging between 5 m/s and 15 m/s, for both polarizations in both wave bands. Another conclusion drawn from this research is that the Elfouhaily et al. spectrum seems to overestimate the spectral density by 2-4 dB in the case of short, centimeter-range, waves in the cross-wind direction for low winds.

Efficient Calculation of Exact Exchange Within the Quantum Espresso Software Package

NASA Astrophysics Data System (ADS)

Barnes, Taylor; Kurth, Thorsten; Carrier, Pierre; Wichmann, Nathan; Prendergast, David; Kent, Paul; Deslippe, Jack

Accurate simulation of condensed matter at the nanoscale requires careful treatment of the exchange interaction between electrons. In the context of plane-wave DFT, these interactions are typically represented through the use of approximate functionals. Greater accuracy can often be obtained through the use of functionals that incorporate some fraction of exact exchange; however, evaluation of the exact exchange potential is often prohibitively expensive. We present an improved algorithm for the parallel computation of exact exchange in Quantum Espresso, an open-source software package for plane-wave DFT simulation. Through the use of aggressive load balancing and on-the-fly transformation of internal data structures, our code exhibits speedups of approximately an order of magnitude for practical calculations. Additional optimizations are presented targeting the many-core Intel Xeon-Phi ``Knights Landing'' architecture, which largely powers NERSC's new Cori system. We demonstrate the successful application of the code to difficult problems, including simulation of water at a platinum interface and computation of the X-ray absorption spectra of transition metal oxides.

Application of an Extended Parabolic Equation to the Calculation of the Mean Field and the Transverse and Longitudinal Mutual Coherence Functions Within Atmospheric Turbulence

NASA Technical Reports Server (NTRS)

Manning, Robert M.

2005-01-01

Solutions are derived for the generalized mutual coherence function (MCF), i.e., the second order moment, of a random wave field propagating through a random medium within the context of the extended parabolic equation. Here, "generalized" connotes the consideration of both the transverse as well as the longitudinal second order moments (with respect to the direction of propagation). Such solutions will afford a comparison between the results of the parabolic equation within the pararaxial approximation and those of the wide-angle extended theory. To this end, a statistical operator method is developed which gives a general equation for an arbitrary spatial statistical moment of the wave field. The generality of the operator method allows one to obtain an expression for the second order field moment in the direction longitudinal to the direction of propagation. Analytical solutions to these equations are derived for the Kolmogorov and Tatarskii spectra of atmospheric permittivity fluctuations within the Markov approximation.

Spin-Multiplet Components and Energy Splittings by Multistate Density Functional Theory.

PubMed

Grofe, Adam; Chen, Xin; Liu, Wenjian; Gao, Jiali

2017-10-05

Kohn-Sham density functional theory has been tremendously successful in chemistry and physics. Yet, it is unable to describe the energy degeneracy of spin-multiplet components with any approximate functional. This work features two contributions. (1) We present a multistate density functional theory (MSDFT) to represent spin-multiplet components and to determine multiplet energies. MSDFT is a hybrid approach, taking advantage of both wave function theory and density functional theory. Thus, the wave functions, electron densities and energy density-functionals for ground and excited states and for different components are treated on the same footing. The method is illustrated on valence excitations of atoms and molecules. (2) Importantly, a key result is that for cases in which the high-spin components can be determined separately by Kohn-Sham density functional theory, the transition density functional in MSDFT (which describes electronic coupling) can be defined rigorously. The numerical results may be explored to design and optimize transition density functionals for configuration coupling in multiconfigurational DFT.

Basis convergence of range-separated density-functional theory.

PubMed

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

2015-02-21

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

Catastrophe optics of sharp-edge diffraction.

PubMed

Borghi, Riccardo

2016-07-01

A classical problem of diffraction theory, namely plane wave diffraction by sharp-edge apertures, is here reformulated from the viewpoint of the fairly new subject of catastrophe optics. On using purely geometrical arguments, properly embedded into a wave optics context, uniform analytical estimates of the diffracted wavefield at points close to fold caustics are obtained, within paraxial approximation, in terms of the Airy function and its first derivative. Diffraction from parabolic apertures is proposed to test reliability and accuracy of our theoretical predictions.

Modeling RF Fields in Hot Plasmas with Parallel Full Wave Code

NASA Astrophysics Data System (ADS)

Spencer, Andrew; Svidzinski, Vladimir; Zhao, Liangji; Galkin, Sergei; Kim, Jin-Soo

2016-10-01

FAR-TECH, Inc. is developing a suite of full wave RF plasma codes. It is based on a meshless formulation in configuration space with adapted cloud of computational points (CCP) capability and using the hot plasma conductivity kernel to model the nonlocal plasma dielectric response. The conductivity kernel is calculated by numerically integrating the linearized Vlasov equation along unperturbed particle trajectories. Work has been done on the following calculations: 1) the conductivity kernel in hot plasmas, 2) a monitor function based on analytic solutions of the cold-plasma dispersion relation, 3) an adaptive CCP based on the monitor function, 4) stencils to approximate the wave equations on the CCP, 5) the solution to the full wave equations in the cold-plasma model in tokamak geometry for ECRH and ICRH range of frequencies, and 6) the solution to the wave equations using the calculated hot plasma conductivity kernel. We will present results on using a meshless formulation on adaptive CCP to solve the wave equations and on implementing the non-local hot plasma dielectric response to the wave equations. The presentation will include numerical results of wave propagation and absorption in the cold and hot tokamak plasma RF models, using DIII-D geometry and plasma parameters. Work is supported by the U.S. DOE SBIR program.

Optical generation of millimeter-wave pulses using a fiber Bragg grating in a fiber-optics system.

PubMed

Ye, Qing; Qu, Ronghui; Fang, Zujie

2007-04-10

A scheme is proposed to transform an optical pulse into a millimeter-wave frequency modulation pulse by using a weak fiber Bragg grating (FBG) in a fiber-optics system. The Fourier transformation method is used to obtain the required spectrum response function of the FBG for the Gaussian pulse, soliton pulse, and Lorenz shape pulse. On the condition of the first-order Born approximation of the weak fiber grating, the relation of the refractive index distribution and the spectrum response function of the FBG satisfies the Fourier transformation, and the corresponding refractive index distribution forms are obtained for single-frequency modulation and linear-frequency modulation millimeter-wave pulse generation. The performances of the designed fiber gratings are also studied by a numerical simulation method for a supershort pulse transmission.

Calculation of the Full Scattering Amplitude without Partial Wave Decomposition II

NASA Technical Reports Server (NTRS)

Shertzer, J.; Temkin, A.

2003-01-01

As is well known, the full scattering amplitude can be expressed as an integral involving the complete scattering wave function. We have shown that the integral can be simplified and used in a practical way. Initial application to electron-hydrogen scattering without exchange was highly successful. The Schrodinger equation (SE) can be reduced to a 2d partial differential equation (pde), and was solved using the finite element method. We have now included exchange by solving the resultant SE, in the static exchange approximation. The resultant equation can be reduced to a pair of coupled pde's, to which the finite element method can still be applied. The resultant scattering amplitudes, both singlet and triplet, as a function of angle can be calculated for various energies. The results are in excellent agreement with converged partial wave results.

Dielectric permeability tensor and linear waves in spin-1/2 quantum kinetics with non-trivial equilibrium spin-distribution functions

NASA Astrophysics Data System (ADS)

Andreev, Pavel A.; Kuz'menkov, L. S.

2017-11-01

A consideration of waves propagating parallel to the external magnetic field is presented. The dielectric permeability tensor is derived from the quantum kinetic equations with non-trivial equilibrium spin-distribution functions in the linear approximation on the amplitude of wave perturbations. It is possible to consider the equilibrium spin-distribution functions with nonzero z-projection proportional to the difference of the Fermi steps of electrons with the chosen spin direction, while x- and y-projections are equal to zero. It is called the trivial equilibrium spin-distribution functions. In the general case, x- and y-projections of the spin-distribution functions are nonzero which is called the non-trivial regime. A corresponding equilibrium solution is found in Andreev [Phys. Plasmas 23, 062103 (2016)]. The contribution of the nontrivial part of the spin-distribution function appears in the dielectric permeability tensor in the additive form. It is explicitly found here. A corresponding modification in the dispersion equation for the transverse waves is derived. The contribution of the nontrivial part of the spin-distribution function in the spectrum of transverse waves is calculated numerically. It is found that the term caused by the nontrivial part of the spin-distribution function can be comparable with the classic terms for the relatively small wave vectors and frequencies above the cyclotron frequency. In a majority of regimes, the extra spin caused term dominates over the spin term found earlier, except the small frequency regime, where their contributions in the whistler spectrum are comparable. A decrease of the left-hand circularly polarized wave frequency, an increase of the high-frequency right-hand circularly polarized wave frequency, and a decrease of frequency changing by an increase of frequency at the growth of the wave vector for the whistler are found. A considerable decrease of the spin wave frequency is found either. It results in an increase of module of the negative group velocity of the spin wave. The found dispersion equations are used for obtaining of an effective quantum hydrodynamics reproducing these results. This generalization requires the introduction of the corresponding equation of state for the thermal part of the spin current in the spin evolution equation.

Application of a simplified calculation for full-wave microtremor H/ V spectral ratio based on the diffuse field approximation to identify underground velocity structures

NASA Astrophysics Data System (ADS)

Wu, Hao; Masaki, Kazuaki; Irikura, Kojiro; Sánchez-Sesma, Francisco José

2017-12-01

Under the diffuse field approximation, the full-wave (FW) microtremor H/ V spectral ratio ( H/ V) is modeled as the square root of the ratio of the sum of imaginary parts of the Green's function of the horizontal components to that of the vertical one. For a given layered medium, the FW H/ V can be well approximated with only surface waves (SW) H/ V of the "cap-layered" medium which consists of the given layered medium and a new larger velocity half-space (cap layer) at large depth. Because the contribution of surface waves can be simply obtained by the residue theorem, the computation of SW H/ V of cap-layered medium is faster than that of FW H/ V evaluated by discrete wavenumber method and contour integration method. The simplified computation of SW H/ V was then applied to identify the underground velocity structures at six KiK-net strong-motion stations. The inverted underground velocity structures were used to evaluate FW H/ Vs which were consistent with the SW H/ Vs of corresponding cap-layered media. The previous study on surface waves H/ Vs proposed with the distributed surface sources assumption and a fixed Rayleigh-to-Love waves amplitude ratio for horizontal motions showed a good agreement with the SW H/ Vs of our study. The consistency between observed and theoretical spectral ratios, such as the earthquake motions of H/ V spectral ratio and spectral ratio of horizontal motions between surface and bottom of borehole, indicated that the underground velocity structures identified from SW H/ V of cap-layered medium were well resolved by the new method.[Figure not available: see fulltext.

Few-body quark dynamics for doubly heavy baryons and tetraquarks

NASA Astrophysics Data System (ADS)

Richard, Jean-Marc; Valcarce, Alfredo; Vijande, Javier

2018-03-01

We discuss the adequate treatment of the three- and four-body dynamics for the quark model picture of double-charm baryons and tetraquarks. We stress that the variational and Born-Oppenheimer approximations give energies very close to the exact ones, while the diquark approximation might be somewhat misleading. The Hall-Post inequalities also provide very useful lower bounds that exclude the possibility of stable tetraquarks for some mass ratios and some color wave functions.

Discrete sudden perturbation theory for inelastic scattering. I. Quantum and semiclassical treatment

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

Cross, R.J.

1985-12-01

A double perturbation theory is constructed to treat rotationally and vibrationally inelastic scattering. It uses both the elastic scattering from the spherically averaged potential and the infinite-order sudden (IOS) approximation as the unperturbed solutions. First, a standard perturbation expansion is done to express the radial wave functions in terms of the elastic wave functions. The resulting coupled equations are transformed to the discrete-variable representation where the IOS equations are diagonal. Then, the IOS solutions are removed from the equations which are solved by an exponential perturbation approximation. The results for Ar+N/sub 2/ are very much more accurate than the IOSmore » and somewhat more accurate than a straight first-order exponential perturbation theory. The theory is then converted into a semiclassical, time-dependent form by using the WKB approximation. The result is an integral of the potential times a slowly oscillating factor over the classical trajectory. A method of interpolating the result is given so that the calculation is done at the average velocity for a given transition. With this procedure, the semiclassical version of the theory is more accurate than the quantum version and very much faster. Calculations on Ar+N/sub 2/ show the theory to be much more accurate than the infinite-order sudden (IOS) approximation and the exponential time-dependent perturbation theory.« less

Time-Harmonic Gaussian Beams: Exact Solutions of the Helmhotz Equation in Free Space

NASA Astrophysics Data System (ADS)

Kiselev, A. P.

2017-12-01

An exact solution of the Helmholtz equation u xx + u yy + u zz + k 2 u = 0 is presented, which describes propagation of monochromatic waves in the free space. The solution has the form of a superposition of plane waves with a specific weight function dependent on a certain free parameter a. If ka→∞, the solution is localized in the Gaussian manner in a vicinity of a certain straight line and asymptotically coincides with the famous approximate solution known as the fundamental mode of a paraxial Gaussian beam. The asymptotics of the aforementioned exact solution does not include a backward wave.

A physical model study of scattering of waves by aligned cracks: Comparison between experiment and theory

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

Ass'ad, J.M.; McDonald, J.A.; Kusky, T.M.

1993-04-01

An approximation to plane-wave propagation through a composite material is examined using a physical model with oriented but randomly distributed penny-shaped rubber inclusions within an isotropic epoxy resin matrix. A pulse transmission method is used to determine velocities of shear and compressional waves as a function of angle of incidence and crack density. The experimental and theoretical results of Hudson were compared and limitations within the crack parameters used in this study have been determined. Results from both polarized shear waves (S1, S2) compare favorably with the theory for a composite with up to 7% crack density, but theory andmore » experiment diverge at higher crack densities. On the other hand, compressional-wave velocities at low crack densities (1% and 3%) compare favorably with the theory. It is also shown that the velocity ratio V[sub p]/V[sub s] for two extreme cases, i.e. propagation normal and parallel to the cracks, as a function of crack density and porosity, has a strong directional dependence.« less

Fully nonlocal inelastic scattering computations for spectroscopical transmission electron microscopy methods

NASA Astrophysics Data System (ADS)

Rusz, Ján; Lubk, Axel; Spiegelberg, Jakob; Tyutyunnikov, Dmitry

2017-12-01

The complex interplay of elastic and inelastic scattering amenable to different levels of approximation constitutes the major challenge for the computation and hence interpretation of TEM-based spectroscopical methods. The two major approaches to calculate inelastic scattering cross sections of fast electrons on crystals—Yoshioka-equations-based forward propagation and the reciprocal wave method—are founded in two conceptually differing schemes—a numerical forward integration of each inelastically scattered wave function, yielding the exit density matrix, and a computation of inelastic scattering matrix elements using elastically scattered initial and final states (double channeling). Here, we compare both approaches and show that the latter is computationally competitive to the former by exploiting analytical integration schemes over multiple excited states. Moreover, we show how to include full nonlocality of the inelastic scattering event, neglected in the forward propagation approaches, at no additional computing costs in the reciprocal wave method. Detailed simulations show in some cases significant errors due to the z -locality approximation and hence pitfalls in the interpretation of spectroscopical TEM results.

Highly Efficient Wave-Front Reshaping of Surface Waves with Dielectric Metawalls

NASA Astrophysics Data System (ADS)

Dong, Shaohua; Zhang, Yu; Guo, Huijie; Duan, Jingwen; Guan, Fuxin; He, Qiong; Zhao, Haibin; Zhou, Lei; Sun, Shulin

2018-01-01

Controlling the wave fronts of surface waves (including surface-plamon polaritons and their equivalent counterparts) at will is highly important in photonics research, but the available mechanisms suffer from the issues of low efficiency, bulky size, and/or limited functionalities. Inspired by recent studies of metasurfaces that can freely control the wave fronts of propagating waves, we propose to use metawalls placed on a plasmonic surface to efficiently reshape the wave fronts of incident surface waves (SWs). Here, the metawall is constructed by specifically designed meta-atoms that can reflect SWs with desired phases and nearly unit amplitudes. As a proof of concept, we design and fabricate a metawall in the microwave regime (around 12 GHz) that can anomalously reflect the SWs following the generalized Snell's law with high efficiency (approximately 70%). Our results, in excellent agreement with full-wave simulations, provide an alternative yet efficient way to control the wave fronts of SWs in different frequency domains. We finally employ full-wave simulations to demonstrate a surface-plasmon-polariton focusing effect at telecom wavelength based on our scheme.

Matter-wave diffraction approaching limits predicted by Feynman path integrals for multipath interference

NASA Astrophysics Data System (ADS)

Barnea, A. Ronny; Cheshnovsky, Ori; Even, Uzi

2018-02-01

Interference experiments have been paramount in our understanding of quantum mechanics and are frequently the basis of testing the superposition principle in the framework of quantum theory. In recent years, several studies have challenged the nature of wave-function interference from the perspective of Born's rule—namely, the manifestation of so-called high-order interference terms in a superposition generated by diffraction of the wave functions. Here we present an experimental test of multipath interference in the diffraction of metastable helium atoms, with large-number counting statistics, comparable to photon-based experiments. We use a variation of the original triple-slit experiment and accurate single-event counting techniques to provide a new experimental bound of 2.9 ×10-5 on the statistical deviation from the commonly approximated null third-order interference term in Born's rule for matter waves. Our value is on the order of the maximal contribution predicted for multipath trajectories by Feynman path integrals.

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.;

Complex space monofilar approximation of diffraction currents on a conducting half plane

NASA Technical Reports Server (NTRS)

Lindell, I. V.

1987-01-01

Simple approximation of diffraction surface currents on a conducting half plane, due to an incoming plane wave, is obtained with a line current (monofile) in complex space. When compared to an approximating current at the edge, the diffraction pattern is seen to improve by an order of magnitude for a minimal increase of computation effort. Thus, the inconvient Fresnel integral functions can be avoided for quick calculations of diffracted fields and the accuracy is good in other directions than along the half plane. The method can be applied to general problems involving planar metal edges.

Symmetric rotating-wave approximation for the generalized single-mode spin-boson system

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

Albert, Victor V.; Scholes, Gregory D.; Brumer, Paul

2011-10-15

The single-mode spin-boson model exhibits behavior not included in the rotating-wave approximation (RWA) in the ultra and deep-strong coupling regimes, where counter-rotating contributions become important. We introduce a symmetric rotating-wave approximation that treats rotating and counter-rotating terms equally, preserves the invariances of the Hamiltonian with respect to its parameters, and reproduces several qualitative features of the spin-boson spectrum not present in the original rotating-wave approximation both off-resonance and at deep-strong coupling. The symmetric rotating-wave approximation allows for the treatment of certain ultra- and deep-strong coupling regimes with similar accuracy and mathematical simplicity as does the RWA in the weak-coupling regime.more » Additionally, we symmetrize the generalized form of the rotating-wave approximation to obtain the same qualitative correspondence with the addition of improved quantitative agreement with the exact numerical results. The method is readily extended to higher accuracy if needed. Finally, we introduce the two-photon parity operator for the two-photon Rabi Hamiltonian and obtain its generalized symmetric rotating-wave approximation. The existence of this operator reveals a parity symmetry similar to that in the Rabi Hamiltonian as well as another symmetry that is unique to the two-photon case, providing insight into the mathematical structure of the two-photon spectrum, significantly simplifying the numerics, and revealing some interesting dynamical properties.« less

Estimation of spin contamination error in dissociative adsorption of Au2 onto MgO(0 0 1) surface: First application of approximate spin projection (AP) method to plane wave basis

NASA Astrophysics Data System (ADS)

Tada, Kohei; Koga, Hiroaki; Okumura, Mitsutaka; Tanaka, Shingo

2018-06-01

Spin contamination error in the total energy of the Au2/MgO system was estimated using the density functional theory/plane-wave scheme and approximate spin projection methods. This is the first investigation in which the errors in chemical phenomena on a periodic surface are estimated. The spin contamination error of the system was 0.06 eV. This value is smaller than that of the dissociation of Au2 in the gas phase (0.10 eV). This is because of the destabilization of the singlet spin state due to the weakening of the Au-Au interaction caused by the Au-MgO interaction.

Determination of rock-sample anisotropy from P- and S-wave traveltime inversion

NASA Astrophysics Data System (ADS)

Pšenčík, Ivan; Růžek, Bohuslav; Lokajíček, Tomáš; Svitek, Tomáš

2018-04-01

We determine anisotropy of a rock sample from laboratory measurements of P- and S-wave traveltimes using weak-anisotropy approximation and parametri-zation of the medium by a special set of anisotropy parameters. For the traveltime inversion we use first-order velocity expressions in the weak-anisotropy approximation, which allow to deal with P and S waves separately. Each wave is described by 15 anisotropy parameters, 9 of which are common for both waves. The parameters allow an approximate construction of separate P- or common S-wave phase-velocity surfaces. Common S wave concept is used to simplify the treatment of S waves. In order to obtain all 21 anisotropy parameters, P- and S-wave traveltimes must be inverted jointly. The proposed inversion scheme has several advantages. As a consequence of the use of weak-anisotropy approximation and assumed homogeneity of the rock sample, equations used for the inversion are linear. Thus the inversion procedure is non-iterative. In the approximation used, phase and ray velocities are equal in their magnitude and direction. Thus analysis whether the measured velocity is the ray or phase velocity is unnecessary. Another advantage of the proposed inversion scheme is that, thanks to the use of the common S-wave concept, it does not require identification of S-wave modes. It is sufficient to know the two S-wave traveltimes without specification, to which S-wave mode they belong. The inversion procedure is tested first on synthetic traveltimes and then used for the inversion of traveltimes measured in laboratory. In both cases, we perform first the inversion of P-wave traveltimes alone and then joint inversion of P- and S-wave traveltimes, and compare the results.

Analytic approximation for random muffin-tin alloys

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

Mills, R.; Gray, L.J.; Kaplan, T.

1983-03-15

The methods introduced in a previous paper under the name of ''traveling-cluster approximation'' (TCA) are applied, in a multiple-scattering approach, to the case of a random muffin-tin substitutional alloy. This permits the iterative part of a self-consistent calculation to be carried out entirely in terms of on-the-energy-shell scattering amplitudes. Off-shell components of the mean resolvent, needed for the calculation of spectral functions, are obtained by standard methods involving single-site scattering wave functions. The single-site TCA is just the usual coherent-potential approximation, expressed in a form particularly suited for iteration. A fixed-point theorem is proved for the general t-matrix TCA, ensuringmore » convergence upon iteration to a unique self-consistent solution with the physically essential Herglotz properties.« less

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

NASA Astrophysics Data System (ADS)

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

2017-08-01

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

[The mechanism and function of hippocampal neural oscillation].

PubMed

Lu, Ning; Xing, Dan-Qin; Sheng, Tao; Lu, Wei

2017-10-25

Neural oscillation is rhythmic or repetitive neural activity in the central nervous system that is usually generated by oscillatory activity of neuronal ensembles, reflecting regular and synchronized activities within these cell populations. According to several oscillatory bands covering frequencies from approximately 0.5 Hz to >100 Hz, neural oscillations are usually classified as delta oscillation (0.5-3 Hz), theta oscillation (4-12 Hz), beta oscillation (12-30 Hz), gamma oscillation (30-100 Hz) and sharp-wave ripples (>100 Hz ripples superimposed on 0.01-3 Hz sharp waves). Neural oscillation in different frequencies can be detected in different brain regions of human and animal during perception, motion and sleep, and plays an essential role in cognition, learning and memory process. In this review, we summarize recent findings on neural oscillations in hippocampus, as well as the mechanism and function of hippocampal theta oscillation, gamma oscillation and sharp-wave ripples. This review may yield new insights into the functions of neural oscillation in general.

Wave field synthesis of a virtual source located in proximity to a loudspeaker array.

PubMed

Lee, Jung-Min; Choi, Jung-Woo; Kim, Yang-Hann

2013-09-01

For the derivation of 2.5-dimensional operator in wave field synthesis, a virtual source is assumed to be positioned far from a loudspeaker array. However, such far-field approximation inevitably results in a reproduction error when the virtual source is placed adjacent to an array. In this paper, a method is proposed to generate a virtual source close to and behind a continuous line array of loudspeakers. A driving function is derived by reducing a surface integral (Rayleigh integral) to a line integral based on the near-field assumption. The solution is then combined with the far-field formula of wave field synthesis by introducing a weighting function that can adjust the near- and far-field contribution of each driving function. This enables production of a virtual source anywhere in relation to the array. Simulations show the proposed method can reduce the reproduction error to below -18 dB, regardless of the virtual source position.

Theoretical model for scattering of radar signals in Ku- and C-bands from a rough sea surface with breaking waves

NASA Astrophysics Data System (ADS)

Voronovich, A. G.; Zavorotny, V. U.

2001-07-01

A small-slope approximation (SSA) is used for numerical calculations of a radar backscattering cross section of the ocean surface for both Ku- and C-bands for various wind speeds and incident angles. Both the lowest order of the SSA and the one that includes the next-order correction to it are considered. The calculations were made by assuming the surface-height spectrum of Elfouhaily et al for fully developed seas. Empirical scattering models CMOD2-I3 and SASS-II are used for comparison. Theoretical calculations are in good overall agreement with the experimental data represented by the empirical models, with the exception of HH-polarization in the upwind direction. It was assumed that steep breaking waves are responsible for this effect, and the probability density function of large slopes was calculated based on this assumption. The logarithm of this function in the upwind direction can be approximated by a linear combination of wind speed and the appropriate slope. The resulting backscattering cross section for upwind, downwind and cross-wind directions, for winds ranging between 5 and 15 m s-1, and for both polarizations in both wave bands corresponds to experimental results within 1-2 dB accuracy.

Density functional theory calculations of the water interactions with ZrO2 nanoparticles Y2O3 doped

NASA Astrophysics Data System (ADS)

Subhoni, Mekhrdod; Kholmurodov, Kholmirzo; Doroshkevich, Aleksandr; Asgerov, Elmar; Yamamoto, Tomoyuki; Lyubchyk, Andrei; Almasan, Valer; Madadzada, Afag

2018-03-01

Development of a new electricity generation techniques is one of the most relevant tasks, especially nowadays under conditions of extreme growth in energy consumption. The exothermic heterogeneous electrochemical energy conversion to the electric energy through interaction of the ZrO2 based nanopowder system with atmospheric moisture is one of the ways of electric energy obtaining. The questions of conversion into the electric form of the energy of water molecules adsorption in 3 mol% Y2O3 doped ZrO2 nanopowder systems were investigated using the density functional theory calculations. The density functional theory calculations has been realized as in the Kohn-Sham formulation, where the exchange-correlation potential is approximated by a functional of the electronic density. The electronic density, total energy and band structure calculations are carried out using the all-electron, full potential, linear augmented plane wave method of the electronic density and related approximations, i.e. the local density, the generalized gradient and their hybrid approximations.

Improvement of retinal functions after ischemia with L-arginine and its derivatives.

PubMed

Liu, S X; Chiou, G C; Varma, R S

1995-01-01

Retinal ischemia was created by occlusion of rat central retinal artery for 30 minutes. The loss of retinal function was indicated by the loss of b-wave of electroretinogram. The recovery of retinal function after reperfusion of central retinal artery was observed with the gradual recovery of b-wave amplitude to approximately 20% of original b-wave amplitude. When L-arginine (RVC-579) was administered at the time of retina ischemia, the b-wave amplitudes recovered up to 64% of original height and were significantly higher than corresponding controls at 120, 180, and 240 min after ischemia. When the derivative of L-arginine, N alpha-benzoyl-L-arginine ethyl ester (RVC-578), was administered, the b-wave recovery was significantly higher than corresponding controls at 90, 120, 180, and 240 min after ischemia; the recovery reached 51% of the original b-wave value. These results indicate that the L-arginine and its lipophilic derivatives could be used for the treatment of ischemic retinopathy. Since L-arginine is a natural amino acid, it is not expected to produce major side effects, if any, and could pave the way for the development of a safer drug to be used in the clinics. Compounds which increase the formation of NO in vivo, dilate blood vessels. Both L-arginine and RVC-578 can be placed in this category. They may improve effects of retinal ischemia by increasing NO production.

Multibunch solutions of the differential-difference equation for traffic flow

PubMed

Nakanishi

2000-09-01

The Newell-Whitham type of car-following model, with a hyperbolic tangent as the optimal velocity function, has a finite number of exact steady traveling wave solutions that can be expressed in terms of elliptic theta functions. Each such solution describes a density wave with a definite number of car bunches on a circuit. In our numerical simulations, we observe a transition process from uniform flow to congested flow described by a one-bunch analytic solution, which appears to be an attractor of the system. In this process, the system exhibits a series of transitions through which it comes to assume configurations closely approximating multibunch solutions with successively fewer bunches.

On the physical interpretation of the nuclear molecular orbital energy.

PubMed

Charry, Jorge; Pedraza-González, Laura; Reyes, Andrés

2017-06-07

Recently, several groups have extended and implemented molecular orbital (MO) schemes to simultaneously obtain wave functions for electrons and selected nuclei. Many of these schemes employ an extended Hartree-Fock approach as a first step to find approximate electron-nuclear wave functions and energies. Numerous studies conducted with these extended MO methodologies have explored various effects of quantum nuclei on physical and chemical properties. However, to the best of our knowledge no physical interpretation has been assigned to the nuclear molecular orbital energy (NMOE) resulting after solving extended Hartree-Fock equations. This study confirms that the NMOE is directly related to the molecular electrostatic potential at the position of the nucleus.

A first-order statistical smoothing approximation for the coherent wave field in random porous random media

NASA Astrophysics Data System (ADS)

Müller, Tobias M.; Gurevich, Boris

2005-04-01

An important dissipation mechanism for waves in randomly inhomogeneous poroelastic media is the effect of wave-induced fluid flow. In the framework of Biot's theory of poroelasticity, this mechanism can be understood as scattering from fast into slow compressional waves. To describe this conversion scattering effect in poroelastic random media, the dynamic characteristics of the coherent wavefield using the theory of statistical wave propagation are analyzed. In particular, the method of statistical smoothing is applied to Biot's equations of poroelasticity. Within the accuracy of the first-order statistical smoothing an effective wave number of the coherent field, which accounts for the effect of wave-induced flow, is derived. This wave number is complex and involves an integral over the correlation function of the medium's fluctuations. It is shown that the known one-dimensional (1-D) result can be obtained as a special case of the present 3-D theory. The expression for the effective wave number allows to derive a model for elastic attenuation and dispersion due to wave-induced fluid flow. These wavefield attributes are analyzed in a companion paper. .

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

PubMed

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

2012-05-07

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

Design of Beneficial Wave Dynamics for Engine Life and Operability Enhancement

DTIC Science & Technology

2010-07-30

ST^(A), where S is the Dirac delta measure. Stochastic transition 9 function can be used to define two linear transfer operators called as Perron ... Frobenius and Koopman operators. Here we consider the finite dimensional approximation of the P-F operator. To do this we consider the finite

The Capricorn Orogen Passive source Array (COPA) in Western Australia

NASA Astrophysics Data System (ADS)

Gessner, K.; Yuan, H.; Murdie, R.; Dentith, M. C.; Johnson, S.; Brett, J.

2015-12-01

COPA is the passive source component of a multi-method geophysical program aimed at assessing the mineral deposits potential of the Proterozoic Capricorn Orogen. Previous results from the active source surveys, receiver functions and magnetotelluric studies show reworked orogenic crust in the orogen that contrasts with more simple crust in the neighbouring Archean cratons, suggesting progressive and punctuated collisional processes during the final amalgamation of the Western Australian craton. Previous seismic studies are all based on line deployment or single station analyses; therefore it is essential to develop 3D seismic images to test whether these observations are representative for the whole orogen. With a careful design that takes advantage of previous passive source surveys, the current long-term and short-term deployments span an area of approximately 500 x 500 km. The 36-month total deployment can guarantee enough data recording for 3D structure imaging using body wave tomography, ambient noise surface wave tomography and P- and S-wave receiver function Common Conversion Point (CCP) stacking techniques. A successive instrument loan from the ANSIR national instrument pool, provided 34 broadband seismometers that have been deployed in the western half of the orogen since March 2014. We expect approximately 40-km lateral resolution near the surface for the techniques we propose, which due to low frequency nature of earthquake waves will degrade to about 100 km near the base of the cratonic lithosphere, which is expected at depths between 200 to 250 km. Preliminary results from the first half of the COPA deployment will be presented in the light of the hypotheses that 1) distinct crustal blocks can be detected continuously throughout the orogen (using ambient noise/body wave tomography); 2) distinct lithologies are present in the crust and upper mantle across the orogen (using receiver function CCP images); and 3) crustal and lithosphere deformation along craton margins in general follows the "wedge" tectonic model (e.g. subduction of Juvenile blocks under the craton mantle as represented by craton-ward dipping sutures.

Approximate bound-state solutions of the Dirac equation for the generalized yukawa potential plus the generalized tensor interaction

NASA Astrophysics Data System (ADS)

Ikot, Akpan N.; Maghsoodi, Elham; Hassanabadi, Hassan; Obu, Joseph A.

2014-05-01

In this paper, we obtain the approximate analytical bound-state solutions of the Dirac particle with the generalized Yukawa potential within the framework of spin and pseudospin symmetries for the arbitrary к state with a generalized tensor interaction. The generalized parametric Nikiforov-Uvarov method is used to obtain the energy eigenvalues and the corresponding wave functions in closed form. We also report some numerical results and present figures to show the effect of the tensor interaction.

Positronium formation in e+ plus H- collisions

NASA Technical Reports Server (NTRS)

Straton, Jack C.; Drachman, Richard J.

1990-01-01

Cross sections for positronium formation by capture from the negative hydrogen ion are given. Orthogonalization corrections to the Coulomb (First) Born Approximation (CBA) differential and total cross sections are calculated using approximate H- wave functions of both Lowdin and Chandrasekhar. Various methods of orthogonalizing the unbound projectile to the possible bound states are considered. It is found that treating the atomic nuclei as if they were isotopic spin projections of a single type of nucleon gives cross sections that are an improvement over the CBA.

On propagation of axisymmetric waves in pressurized functionally graded elastomeric hollow cylinders

NASA Astrophysics Data System (ADS)

Wu, Bin; Su, Yipin; Liu, Dongying; Chen, Weiqiu; Zhang, Chuanzeng

2018-05-01

Soft materials can be designed with a functionally graded (FG) property for specific applications. Such material inhomogeneity can also be found in many soft biological tissues whose functionality is only partly understood to date. In this paper, we analyze the axisymmetric guided wave propagation in a pressurized FG elastomeric hollow cylinder. The cylinder is subjected to a combined action of axial pre-stretch and pressure difference applied to the inner and outer cylindrical surfaces. We consider both torsional waves and longitudinal waves propagating in the FG cylinder made of incompressible isotropic elastomer, which is characterized by the Mooney-Rivlin strain energy function but with the material parameters varying with the radial coordinate in an affine way. The pressure difference generates an inhomogeneous deformation field in the FG cylinder, which dramatically complicates the superimposed wave problem described by the small-on-large theory. A particularly efficient approach is hence employed which combines the state-space formalism for the incremental wave motion with the approximate laminate or multi-layer technique. Dispersion relations for the two types of axisymmetric guided waves are then derived analytically. The accuracy and convergence of the proposed approach is validated numerically. The effects of the pressure difference, material gradient, and axial pre-stretch on both the torsional and the longitudinal wave propagation characteristics are discussed in detail through numerical examples. It is found that the frequency of axisymmetric waves depends nonlinearly on the pressure difference and the material gradient, and an increase in the material gradient enhances the capability of the pressure difference to adjust the wave behavior in the FG cylinder. This work provides a theoretical guidance for characterizing FG soft materials by in-situ ultrasonic nondestructive evaluation and for designing tunable waveguides via material tailoring along with an adjustment of the pre-stretch and pressure difference.

Solitary-wave solutions of the Benjamin equation

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

Albert, J.P.; Bona, J.L.; Restrepo, J.M.

1999-10-01

Considered here is a model equation put forward by Benjamin that governs approximately the evolution of waves on the interface of a two-fluid system in which surface-tension effects cannot be ignored. The principal focus is the traveling-wave solutions called solitary waves, and three aspects will be investigated. A constructive proof of the existence of these waves together with a proof of their stability is developed. Continuation methods are used to generate a scheme capable of numerically approximating these solitary waves. The computer-generated approximations reveal detailed aspects of the structure of these waves. They are symmetric about their crests, but unlikemore » the classical Korteqeg-de Vries solitary waves, they feature a finite number of oscillations. The derivation of the equation is also revisited to get an idea of whether or not these oscillatory waves might actually occur in a natural setting.« less

Pseudopotential plane-wave calculation of the structural properties of yttrium

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

Wang, Y.; Chou, M.Y.

1991-11-01

The structural properties of hexagonal-close-packed yttrium are studied by using the plane-wave basis within the pseudopotential method and local-density-functional approximation. By employing a soft'' pseudopotential proposed by Troullier and Martins, satisfactory convergence is achieved with a plane-wave energy cutoff of 30--40 Ry for this early-transition-metal element. The overall results for the structural properties are in good agreement with experiment. It is found that the charge overlap between core and valence electrons has a substantial effect on the accuracy of the calculated structural properties. Two different calculations are performed with and without the outer-core 4{ital p} orbital included as a valencemore » state. In addition, as found in some other local-density calculations, the uncertainty in the results due to different exchange-correlation energy functionals may not be negligible in transition metals.« less

Physics of Electronic Materials

NASA Astrophysics Data System (ADS)

Rammer, Jørgen

2017-03-01

1. Quantum mechanics; 2. Quantum tunneling; 3. Standard metal model; 4. Standard conductor model; 5. Electric circuit theory; 6. Quantum wells; 7. Particle in a periodic potential; 8. Bloch currents; 9. Crystalline solids; 10. Semiconductor doping; 11. Transistors; 12. Heterostructures; 13. Mesoscopic physics; 14. Arithmetic, logic and machines; Appendix A. Principles of quantum mechanics; Appendix B. Dirac's delta function; Appendix C. Fourier analysis; Appendix D. Classical mechanics; Appendix E. Wave function properties; Appendix F. Transfer matrix properties; Appendix G. Momentum; Appendix H. Confined particles; Appendix I. Spin and quantum statistics; Appendix J. Statistical mechanics; Appendix K. The Fermi-Dirac distribution; Appendix L. Thermal current fluctuations; Appendix M. Gaussian wave packets; Appendix N. Wave packet dynamics; Appendix O. Screening by symmetry method; Appendix P. Commutation and common eigenfunctions; Appendix Q. Interband coupling; Appendix R. Common crystal structures; Appendix S. Effective mass approximation; Appendix T. Integral doubling formula; Bibliography; Index.

Distorted-wave born approximation calculations for turbulence scattering in an upward-refracting atmosphere

NASA Technical Reports Server (NTRS)

Gilbert, Kenneth E.; Di, Xiao; Wang, Lintao

1990-01-01

Weiner and Keast observed that in an upward-refracting atmosphere, the relative sound pressure level versus range follows a characteristic 'step' function. The observed step function has recently been predicted qualitatively and quantitatively by including the effects of small-scale turbulence in a parabolic equation (PE) calculation. (Gilbert et al., J. Acoust. Soc. Am. 87, 2428-2437 (1990)). The PE results to single-scattering calculations based on the distorted-wave Born approximation (DWBA) are compared. The purpose is to obtain a better understanding of the physical mechanisms that produce the step-function. The PE calculations and DWBA calculations are compared to each other and to the data of Weiner and Keast for upwind propagation (strong upward refraction) and crosswind propagation (weak upward refraction) at frequencies of 424 Hz and 848 Hz. The DWBA calculations, which include only single scattering from turbulence, agree with the PE calculations and with the data in all cases except for upwind propagation at 848 Hz. Consequently, it appears that in all cases except one, the observed step function can be understood in terms of single scattering from an upward-refracted 'skywave' into the refractive shadow zone. For upwind propagation at 848 Hz, the DWBA calculation gives levels in the shadow zone that are much below both the PE and the data.

Ion cyclotron waves at Saturn: Implications of latitudinal distribution for the neutral water torus

NASA Astrophysics Data System (ADS)

Crary, F. J.; Dols, V. J.

2016-12-01

Ion cyclotron waves in Saturn's magnetosphere, produced by freshly produced pickup ions, are an indication of plasma production and constrain the distribution of the parent neutrals. Cassini spacecraft observations have shown that these waves are generally present between 4 and 6 Saturn radii, are generated near the equator and propagate to higher latitudes. Wave amplitudes peak at approximately 2 degrees off the equator, where the amplitude is roughly twice its equatorial value. At higher latitudes, the wave amplitudes decrease, dropping by over an order of magnitude by 5 degrees latitude. This has been interpreted as advective growth, from due to equatorially confined pickup ions. Away from this source population, the waves are damped by the thermal background ions. Here, we present an analysis of this growth and damping. Using both analytic theory and hybrid simulations, calculate ion cyclotron wave amplitudes as a function of latitude. These results allow us to estimate the vertical extent of the neutral cloud.

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

Dechant, Lawrence J.

Wave packet analysis provides a connection between linear small disturbance theory and subsequent nonlinear turbulent spot flow behavior. The traditional association between linear stability analysis and nonlinear wave form is developed via the method of stationary phase whereby asymptotic (simplified) mean flow solutions are used to estimate dispersion behavior and stationary phase approximation are used to invert the associated Fourier transform. The resulting process typically requires nonlinear algebraic equations inversions that can be best performed numerically, which partially mitigates the value of the approximation as compared to a more complete, e.g. DNS or linear/nonlinear adjoint methods. To obtain a simpler,more » closed-form analytical result, the complete packet solution is modeled via approximate amplitude (linear convected kinematic wave initial value problem) and local sinusoidal (wave equation) expressions. Significantly, the initial value for the kinematic wave transport expression follows from a separable variable coefficient approximation to the linearized pressure fluctuation Poisson expression. The resulting amplitude solution, while approximate in nature, nonetheless, appears to mimic many of the global features, e.g. transitional flow intermittency and pressure fluctuation magnitude behavior. A low wave number wave packet models also recover meaningful auto-correlation and low frequency spectral behaviors.« less

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

NASA Astrophysics Data System (ADS)

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

2012-07-01

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

Basis convergence of range-separated density-functional theory

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

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

2015-02-21

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

Quantitative analysis of seismic fault zone waves in the rupture zone of the 1992 Landers, California, earthquake: Evidence for a shallow trapping structure

USGS Publications Warehouse

Peng, Z.; Ben-Zion, Y.; Michael, A.J.; Zhu, L.

2003-01-01

We analyse quantitatively a waveform data set of 238 earthquakes recorded by a dense seismic array across and along the rupture zone of the 1992 Landers earthquake. A grid-search method with station delay corrections is used to locate events that do not have catalogue locations. The quality of fault zone trapped waves generated by each event is determined from the ratios of seismic energy in time windows corresponding to trapped waves and direct S waves at stations close to and off the fault zone. Approximately 70 per cent of the events with S-P times of less than 2 s, including many clearly off the fault, produce considerable trapped wave energy. This distribution is in marked contrast with previous claims that trapped waves are generated only by sources close to or inside the Landers rupture zone. The time difference between the S arrival and trapped waves group does not grow systematically with increasing hypocentral distance and depth. The dispersion measured from the trapped waves is weak. These results imply that the seismic trapping structure at the Landers rupture zone is shallow and does not extend continuously along-strike by more than a few kilometres. Synthetic waveform modelling indicates that the fault zone waveguide has depth of approximately 2-4 km, a width of approximately 200 m, an S-wave velocity reduction relative to the host rock of approximately 30-40 per cent and an S-wave attenuation coefficient of approximately 20-30. The fault zone waveguide north of the array appears to be shallower and weaker than that south of the array. The waveform modelling also indicates that the seismic trapping structure below the array is centred approximately 100 m east of the surface break.

Modeling Wind Wave Evolution from Deep to Shallow Water

DTIC Science & Technology

2012-09-30

WORK COMPLETED Development of a Lumped Quadruplet Approximation ( LQA ) A scalable parameterization of non-linear four-wave interactions is being...what we refer to as the Lumped Quadruplet Approximation ( LQA ), in which discrete contributions on the locus are treated as individual wave number...includes inhomogeneous wave fields, but is compatible with the action balance generally used in operational wave models. RESULTS Development LQA

Early-onset, slow progression of cone photoreceptor dysfunction and degeneration in CNG channel subunit CNGB3 deficiency.

PubMed

Xu, Jianhua; Morris, Lynsie; Fliesler, Steven J; Sherry, David M; Ding, Xi-Qin

2011-06-01

To investigate the progression of cone dysfunction and degeneration in CNG channel subunit CNGB3 deficiency. Retinal structure and function in CNGB3(-/-) and wild-type (WT) mice were evaluated by electroretinography (ERG), lectin cytochemistry, and correlative Western blot analysis of cone-specific proteins. Cone and rod terminal integrity was assessed by electron microscopy and synaptic protein immunohistochemical distribution. Cone ERG amplitudes (photopic b-wave) in CNGB3(-/-) mice were reduced to approximately 50% of WT levels by postnatal day 15, decreasing further to approximately 30% of WT levels by 1 month and to approximately 20% by 12 months of age. Rod ERG responses (scotopic a-wave) were not affected in CNGB3(-/-) mice. Average CNGB3(-/-) cone densities were approximately 80% of WT levels at 1 month and declined slowly thereafter to only approximately 50% of WT levels by 12 months. Expression levels of M-opsin, cone transducin α-subunit, and cone arrestin in CNGB3(-/-) mice were reduced by 50% to 60% by 1 month and declined to 35% to 45% of WT levels by 9 months. In addition, cone opsin mislocalized to the outer nuclear layer and the outer plexiform layer in the CNGB3(-/-) retina. Cone and rod synaptic marker expression and terminal ultrastructure were normal in the CNGB3(-/-) retina. These findings are consistent with an early-onset, slow progression of cone functional defects and cone loss in CNGB3(-/-) mice, with the cone signaling deficits arising from disrupted phototransduction and cone loss rather than from synaptic defects.

Estimation of fast and slow wave properties in cancellous bone using Prony's method and curve fitting.

PubMed

Wear, Keith A

2013-04-01

The presence of two longitudinal waves in poroelastic media is predicted by Biot's theory and has been confirmed experimentally in through-transmission measurements in cancellous bone. Estimation of attenuation coefficients and velocities of the two waves is challenging when the two waves overlap in time. The modified least squares Prony's (MLSP) method in conjuction with curve-fitting (MLSP + CF) is tested using simulations based on published values for fast and slow wave attenuation coefficients and velocities in cancellous bone from several studies in bovine femur, human femur, and human calcaneus. The search algorithm is accelerated by exploiting correlations among search parameters. The performance of the algorithm is evaluated as a function of signal-to-noise ratio (SNR). For a typical experimental SNR (40 dB), the root-mean-square errors (RMSEs) for one example (human femur) with fast and slow waves separated by approximately half of a pulse duration were 1 m/s (slow wave velocity), 4 m/s (fast wave velocity), 0.4 dB/cm MHz (slow wave attenuation slope), and 1.7 dB/cm MHz (fast wave attenuation slope). The MLSP + CF method is fast (requiring less than 2 s at SNR = 40 dB on a consumer-grade notebook computer) and is flexible with respect to the functional form of the parametric model for the transmission coefficient. The MLSP + CF method provides sufficient accuracy and precision for many applications such that experimental error is a greater limiting factor than estimation error.

Correlated scattering states of N-body Coulomb systems

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

Berakdar, J.

1997-03-01

For N charged particles of equal masses moving in the field of a heavy residual charge, an approximate analytical solution of the many-body time-independent Schr{umlt o}dinger equation is derived at a total energy above the complete fragmentation threshold. All continuum particles are treated on equal footing. The proposed correlated wave function represents, to leading order, an exact solution of the many-body Schr{umlt o}dinger equation in the asymptotic region defined by large interparticle separations. Thus, in this asymptotic region the N-body Coulomb modifications to the plane-wave motion of free particles are rigorously estimated. It is shown that the Kato cusp conditionsmore » are satisfied by the derived wave function at all two-body coalescence points. An expression of the normalization of this wave function is also given. To render possible the calculations of scattering amplitudes for transitions leading to a four-body scattering state, an effective-charge method is suggested in which the correlations between the continuum particles are completely subsumed into effective interactions with the residual charge. Analytical expressions for these effective interactions are derived and discussed for physical situations. {copyright} {ital 1997} {ital The American Physical Society}« less

In situ geophysical investigation at Proposed Chemical Demilitarization Facility, Lexington Bluegrass Army Depot, Lexington, Kentucky. Final report

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

Llopis, J.L.; Lee, L.T.

1996-02-01

Current computerized seismic wave propagation analysis procedures for building foundations require that values of shear-wave (S-wave) propagation velocities as a function of depth be determined. The S-wave velocities are used in conjunction with conventional field sampling and laboratory testing to provide soil property information for a dynamic analysis of buildings and their foundations. The Lexington Bluegrass Army Depot, Bluegrass Activity, is located approximately 20 miles south of Lexington, KY in the city of Richmond, in east central Kentucky as shown in Figure 1. A chemical demilitarization (Chem- Demil) facility is planned to be built at the depot. The Chem-Demil facilitymore » will be used to incinerate nerve gas presently stockpiled at the site.« less

The effect of small-wave modulation on the electromagnetic bias

NASA Technical Reports Server (NTRS)

Rodriguez, Ernesto; Kim, Yunjin; Martin, Jan M.

1992-01-01

The effect of the modulation of small ocean waves by large waves on the physical mechanism of the EM bias is examined by conducting a numerical scattering experiment which does not assume the applicability of geometric optics. The modulation effect of the large waves on the small waves is modeled using the principle of conservation of wave action and includes the modulation of gravity-capillary waves. The frequency dependence and magnitude of the EM bias is examined for a simplified ocean spectral model as a function of wind speed. These calculations make it possible to assess the validity of previous assumptions made in the theory of the EM bias, with respect to both scattering and hydrodynamic effects. It is found that the geometric optics approximation is inadequate for predictions of the EM bias at typical radar altimeter frequencies, while the improved scattering calculations provide a frequency dependence of the EM bias which is in qualitative agreement with observation. For typical wind speeds, the EM bias contribution due to small-wave modulation is of the same order as that due to modulation by the nonlinearities of the large-scale waves.

Mean dyadic Green's function for a two layer random medium

NASA Technical Reports Server (NTRS)

Zuniga, M. A.

1981-01-01

The mean dyadic Green's function for a two-layer random medium with arbitrary three-dimensional correlation functions has been obtained with the zeroth-order solution to the Dyson equation by applying the nonlinear approximation. The propagation of the coherent wave in the random medium is similar to that in an anisotropic medium with different propagation constants for the characteristic transverse electric and transverse magnetic polarizations. In the limit of a laminar structure, two propagation constants for each polarization are found to exist.

Triple differential cross sections of magnesium in doubly symmetric geometry

NASA Astrophysics Data System (ADS)

S, Y. Sun; X, Y. Miao; Xiang-Fu, Jia

2016-01-01

A dynamically screened three-Coulomb-wave (DS3C) method is applied to study the single ionization of magnesium by electron impact. Triple differential cross sections (TDCS) are calculated in doubly symmetric geometry at incident energies of 13.65, 17.65, 22.65, 27.65, 37.65, 47.65, 57.65, and 67.65 eV. Comparisons are made with experimental data and theoretical predictions from a three-Coulomb-wave function (3C) approach and distorted-wave Born approximation (DWBA). The overall agreement between the predictions of the DS3C model and the DWBA approach with the experimental data is satisfactory. Project supported by the National Natural Science Foundation of China (Grant No. 11274215).

Reducing injection loss in drill strings

DOEpatents

Drumheller, Douglas S.

2004-09-14

A system and method for transferring wave energy into or out of a periodic structure having a characteristic wave impedance profile at a prime frequency, the characteristic wave impedance profile comprising a real portion and an imaginary portion, comprising: locating one or more energy transfer elements each having a wave impedance at the prime frequency approximately equal to the real portion of the characteristic wave impedance at one or more points on the periodic structure with the imaginary portion approximately equaling zero; and employing the one or more energy transfer elements to transfer wave energy into or out of the periodic structure. The energy transfer may be repeaters. Quarter-wave transformers can be provided at one or more points on the periodic structure with the imaginary portion approximately equaling zero to transmit waves across one or more discontinuities. A terminator can be employed for cancellation of waves. The invention substantially eliminates reflections of the wave energy at the prime frequency by joints between sections of the periodic structure.

Design principles for wave plate metasurfaces using plasmonic L-shaped nanoantennas

NASA Astrophysics Data System (ADS)

Tahir, Asad A.; Schulz, Sebastian A.; De Leon, Israel; Boyd, Robert W.

2017-03-01

Plasmonic L-shaped antennas are an important building block of metasurfaces and have been used to fabricate ultra-thin wave plates. In this work we present principles that can be used to design wave plates at a wavelength of choice and for diverse application requirements using arrays of L-shaped plasmonic antennas. We derive these design principles by studying the behavior of the vast parameter space of these antenna arrays. We show that there are two distinct regimes: a weak inter-particle coupling and a strong inter-particle coupling regime. We describe the behavior of the antenna array in each regime with regards to wave plate functionality, without resorting to approximate theoretical models. Our work is the first to explain these design principles and serves as a guide for designing wave plates for specific application requirements using plasmonic L-shaped antenna arrays.

On the Mathematical Modeling of Single and Multiple Scattering of Ultrasonic Guided Waves by Small Scatterers: A Structural Health Monitoring Measurement Model

NASA Astrophysics Data System (ADS)

Strom, Brandon William

In an effort to assist in the paradigm shift from schedule based maintenance to conditioned based maintenance, we derive measurement models to be used within structural health monitoring algorithms. Our models are physics based, and use scattered Lamb waves to detect and quantify pitting corrosion. After covering the basics of Lamb waves and the reciprocity theorem, we develop a technique for the scattered wave solution. The first application is two-dimensional, and is employed in two different ways. The first approach integrates a traction distribution and replaces it by an equivalent force. The second approach is higher order and uses the actual traction distribution. We find that the equivalent force version of the solution technique holds well for small pits at low frequencies. The second application is three-dimensional. The equivalent force caused by the scattered wave of an arbitrary equivalent force is calculated. We obtain functions for the scattered wave displacements as a function of equivalent forces, equivalent forces as a function of incident wave, and scattered wave amplitudes as a function of incident amplitude. The third application uses self-consistency to derive governing equations for the scattered waves due to multiple corrosion pits. We decouple the implicit set of equations and solve explicitly by using a recursive series solution. Alternatively, we solve via an undetermined coefficient method which results in an interaction operator and solution via matrix inversion. The general solution is given for N pits including mode conversion. We show that the two approaches are equivalent, and give a solution for three pits. Various approximations are advanced to simplify the problem while retaining the leading order physics. As a final application, we use the multiple scattering model to investigate resonance of Lamb waves. We begin with a one-dimensional problem and progress to a three-dimensional problem. A directed graph enables interpretation of the interaction operator, and we show that a series solution converges due to loss of energy in the system. We see that there are four causes of resonance and plot the modulation depth as a function of spacing between the pits.

Shear wave velocities in the upper mantle of the Western Alps: new constraints using array analysis of seismic surface waves

NASA Astrophysics Data System (ADS)

Lyu, Chao; Pedersen, Helle A.; Paul, Anne; Zhao, Liang; Solarino, Stefano

2017-07-01

It remains challenging to obtain absolute shear wave velocities of heterogeneities of small lateral extension in the uppermost mantle. This study presents a cross-section of Vs across the strongly heterogeneous 3-D structure of the western European Alps, based on array analysis of data from 92 broad-band seismic stations from the CIFALPS experiment and from permanent networks in France and Italy. Half of the stations were located along a dense sublinear array. Using a combination of these stations and off-profile stations, fundamental-mode Rayleigh wave dispersion curves were calculated using a combined frequency-time beamforming approach. We calculated dispersion curves for seven arrays of approximately 100 km aperture and 14 arrays of approximately 50 km aperture, the latter with the aim of obtaining a 2-D vertical cross-section of Vs beneath the western Alps. The dispersion curves were inverted for Vs(z), with crustal interfaces imposed from a previous receiver function study. The array approach proved feasible, as Vs(z) from independent arrays vary smoothly across the profile length. Results from the seven large arrays show that the shear velocity of the upper mantle beneath the European plate is overall low compared to AK135 with the lowest velocities in the internal part of the western Alps, and higher velocities east of the Alps beneath the Po plain. The 2-D Vs model is coherent with (i) a ∼100 km thick eastward-dipping European lithosphere west of the Alps, (ii) very high velocities beneath the Po plain, coherent with the presence of the Alpine (European) slab and (iii) a narrow low-velocity anomaly beneath the core of the western Alps (from the Briançonnais to the Dora Maira massif), and approximately colocated with a similar anomaly observed in a recent teleseismic P-wave tomography. This intriguing anomaly is also supported by traveltime variations of subvertically propagating body waves from two teleseismic events that are approximately located on the profile great circle.

A formulation of directivity for earthquake sources using isochrone theory

USGS Publications Warehouse

Spudich, Paul; Chiou, Brian S.J.; Graves, Robert; Collins, Nancy; Somerville, Paul

2004-01-01

A functional form for directivity effects can be derived from isochrone theory, in which the measure of the directivity-induced amplification of an S body wave is c, the isochrone velocity. Ground displacement of the near-, intermediate-, and far-field terms of P and S waves is linear in isochrone velocity for a finite source in a whole space. We have developed an approximation c-tilde-prime of isochrone velocity that can easily be implemented as a predictor of directivity effects in empirical ground motion prediction relations. Typically, for a given fault surface, hypocenter, and site geometry, c-tilde-prime is a simple function of the hypocentral distance, the rupture distance, the crustal shear wave speed in the seismogenic zone, and the rupture velocity. c-tilde-prime typically ranges in the interval 0.44, for rupture away from the station, to about 4, for rupture toward the station. In this version of the theory directivity is independent of period. Additionally, we have created another functional form which is c-tilde-prime modified to include the approximate radiation pattern of a finite fault having a given rake. This functional form can be used to model the spatial variations of fault-parallel and fault-normal horizontal ground motions. The strengths of this formulation are 1) the proposed functional form is based on theory, 2) the predictor is unambiguously defined for all possible site locations and source rakes, and 3) it can easily be implemented for well-studied important previous earthquakes. We compare predictions of our functional form with synthetic ground motions calculated for finite strike-slip and dip-slip faults in the magnitude range 6.5 - 7.5. In general our functional form correlates best with computed fault-normal and fault-parallel motions in the synthetic motions calculated for events with M6.5. Correlation degrades but is still useful for larger events and for the geometric average horizontal motions. We have had limited success applying it to geometrically complicated faults.

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

NASA Astrophysics Data System (ADS)

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

2017-10-01

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

Statistical study of ULF wave occurrence in the dayside magnetosphere

NASA Technical Reports Server (NTRS)

Cao, M.; Mcpherron, R. L.; Russell, C. T.

1994-01-01

Ultralow-frequency (ULF) waves are observed almost everywhere in the dayside magnetosphere. The mechanism by which these waves are generated and transformed in the dayside magnetosphere is still not understood. Here we report a statistical study of these waves based on magnetic field data from the International Sun-Earth Explorer 1 (ISEE 1) spacecraft. Data from the first traversal of the spacecraft through the entire dayside magnetosphere have been examined to determine the spatial distribution of wave occurrence. Successive 20-min segments of data were transformed to a field-aligned coordinate system. The parallel component was detrended and all three components of the field spectrally analyzed. Wave occurrence was defined by the presence of significant peaks in the power spectra. Wave events were categorized by three wave frequency bands: Pc 3 with T approximately 10-45 s; Pc 4 with T approximately 45-150 s; the short-period part of the Pc 5 wave band with T approximately 150-324 s. Properties of the spectral peaks were then entered into a data base. The data base was next sorted to determine the spatial occurrence pattern for the waves. Our results show that Pc 3 waves most frequently occur just outside synchronous orbit and are approximately centered on local noon. Pc 4 waves have a similar distribution with its peak further out. Pc 5 waves have high occurrence rate at the two flanks of the magnetosphere. Peaks in spectra obtained near the magnetopause are less clearly defined than those deeper in the magnetosphere.

Emissivity of half-space random media. [in passive remote sensing

NASA Technical Reports Server (NTRS)

Tsang, L.; Kong, J. A.

1976-01-01

Scattering of electromagnetic waves by a half-space random medium with three-dimensional correlation functions is studied with the Born approximation. The emissivity is calculated from a simple integral and is illustrated for various cases. The results are valid over a wavelength range smaller or larger than the correlation lengths.

Application of the N-quantum approximation to the proton radius problem

NASA Astrophysics Data System (ADS)

Cowen, Steven

This thesis is organized into three parts: 1. Introduction and bound state calculations of electronic and muonic hydrogen, 2. Bound states in motion, and 3.Treatment of soft photons. In the first part, we apply the N-Quantum Approximation (NQA) to electronic and muonic hydrogen and search for any new corrections to energy levels that could account for the 0.31 meV discrepancy of the proton radius problem. We derive a bound state equation and compare our numerical solutions and wave functions to those of the Dirac equation. We find NQA Lamb shift diagrams and calculate the associated energy shift contributions. We do not find any new corrections large enough to account for the discrepancy. In part 2, we discuss the effects of motion on bound states using the NQA. We find classical Lorentz contraction of the lowest order NQA wave function. Finally, in part 3, we develop a clothing transformation for interacting fields in order to produce the correct asymptotic limits. We find the clothing eliminates a trilinear interacting Hamiltonian term and produces a quadrilinear soft photon interaction term.

Applications of Laplace transform methods to airfoil motion and stability calculations

NASA Technical Reports Server (NTRS)

Edwards, J. W.

1979-01-01

This paper reviews the development of generalized unsteady aerodynamic theory and presents a derivation of the generalized Possio integral equation. Numerical calculations resolve questions concerning subsonic indicial lift functions and demonstrate the generation of Kutta waves at high values of reduced frequency, subsonic Mach number, or both. The use of rational function approximations of unsteady aerodynamic loads in aeroelastic stability calculations is reviewed, and a reformulation of the matrix Pade approximation technique is given. Numerical examples of flutter boundary calculations for a wing which is to be flight tested are given. Finally, a simplified aerodynamic model of transonic flow is used to study the stability of an airfoil exposed to supersonic and subsonic flow regions.

Limitations of the method of complex basis functions

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

Baumel, R.T.; Crocker, M.C.; Nuttall, J.

1975-08-01

The method of complex basis functions proposed by Rescigno and Reinhardt is applied to the calculation of the amplitude in a model problem which can be treated analytically. It is found for an important class of potentials, including some of infinite range and also the square well, that the method does not provide a converging sequence of approximations. However, in some cases, approximations of relatively low order might be close to the correct result. The method is also applied to S-wave e-H elastic scattering above the ionization threshold, and spurious ''convergence'' to the wrong result is found. A procedure whichmore » might overcome the difficulties of the method is proposed.« less

Direct Measurement of Wave Kernels in Time-Distance Helioseismology

NASA Technical Reports Server (NTRS)

Duvall, T. L., Jr.

2006-01-01

Solar f-mode waves are surface-gravity waves which propagate horizontally in a thin layer near the photosphere with a dispersion relation approximately that of deep water waves. At the power maximum near 3 mHz, the wavelength of 5 Mm is large enough for various wave scattering properties to be observable. Gizon and Birch (2002,ApJ,571,966)h ave calculated kernels, in the Born approximation, for the sensitivity of wave travel times to local changes in damping rate and source strength. In this work, using isolated small magnetic features as approximate point-sourc'e scatterers, such a kernel has been measured. The observed kernel contains similar features to a theoretical damping kernel but not for a source kernel. A full understanding of the effect of small magnetic features on the waves will require more detailed modeling.

Breathers and rogue waves in a Heisenberg ferromagnetic spin chain or an alpha helical protein

NASA Astrophysics Data System (ADS)

Yang, Jin-Wei; Gao, Yi-Tian; Su, Chuan-Qi; Wang, Qi-Min; Lan, Zhong-Zhou

2017-07-01

In this paper, a fourth-order variable-coefficient nonlinear Schrödinger equation for a one-dimensional continuum anisotropic Heisenberg ferromagnetic spin chain or an alpha helical protein has been investigated. Breathers and rogue waves are constructed via the Darboux transformation and generalized Darboux transformation, respectively. Results of the breathers and rogue waves are presented: (1) The first- and second-order Akhmediev breathers and Kuznetsov-Ma solitons are presented with different values of variable coefficients which are related to the energy transfer or higher-order excitations and interactions in the helical protein, or related to the spin excitations resulting from the lowest order continuum approximation and octupole-dipole interaction in a Heisenberg ferromagnetic spin chain, and the nonlinear periodic breathers resulting from the Akhmediev breathers are studied as well; (2) For the first- and second-order rogue waves, we find that they can be split into many similar components when the variable coefficients are polynomial functions of time; (3) Rogue waves can also be split when the variable coefficients are hyperbolic secant functions of time, but the profile of each component in such a case is different.

On singlet s-wave electron-hydrogen scattering.

NASA Technical Reports Server (NTRS)

Madan, R. N.

1973-01-01

Discussion of various zeroth-order approximations to s-wave scattering of electrons by hydrogen atoms below the first excitation threshold. The formalism previously developed by the author (1967, 1968) is applied to Feshbach operators to derive integro-differential equations, with the optical-potential set equal to zero, for the singlet and triplet cases. Phase shifts of s-wave scattering are computed in the zeroth-order approximation of the Feshbach operator method and in the static-exchange approximation. It is found that the convergence of numerical computations is faster in the former approximation than in the latter.

Application of finite element approach to transonic flow problems

NASA Technical Reports Server (NTRS)

Hafez, M. M.; Murman, E. M.; Wellford, L. C., Jr.

1976-01-01

A variational finite element model for transonic small disturbance calculations is described. Different strategy is adopted in subsonic and supersonic regions, and blending elements are introduced between different regions. In the supersonic region, no upstream effect is allowed. If rectangular elements with linear shape functions are used, the model is similar to Murman's finite difference operators. Higher order shape functions, nonrectangular elements, and discontinuous approximation of shock waves are also discussed.

On the nature of fast sausage waves in coronal loops

NASA Astrophysics Data System (ADS)

Bahari, Karam

2018-05-01

The effect of the parameters of coronal loops on the nature of fast sausage waves are investigated. To do this three models of the coronal loop considered, a simple loop model, a current-carrying loop model and a model with radially structured density called "Inner μ" profile. For all the models the Magnetohydrodynamic (MHD) equations solved analytically in the linear approximation and the restoring forces of oscillations obtained. The ratio of the magnetic tension force to the pressure gradient force obtained as a function of the distance from the axis of the loop. In the simple loop model for all values of the loop parameters the fast sausages wave have a mixed nature of Alfvénic and fast MHD waves, in the current-carrying loop model with thick annulus and low density contrast the fast sausage waves can be considered as purely Alfvénic wave in the core region of the loop, and in the "Inner μ" profile for each set of the parameters of the loop the wave can be considered as a purely Alfvénic wave in some regions of the loop.

Distorted-wave methods for electron capture in ion-atom collisions

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

Burgdoerfer, J.; Taulbjerg, K.

1986-05-01

Distorted-wave methods for electron capture are discussed with emphasis on the surface term in the T matrix and on the properties of the associated integral equations. The surface term is generally nonvanishing if the distorted waves are sufficiently accurate to include parts of the considered physical process. Two examples are considered in detail. If distorted waves of the strong-potential Born-approximation (SPB) type are employed the surface term supplies the first-Born-approximation part of the T matrix. The surface term is shown to vanish in the continuum-distorted-wave (CDW) method. The integral kernel is in either case free of the dangerous disconnected termsmore » discussed by Greider and Dodd but the CDW theory is peculiar in the sense that its first-order approximation (CDW1) excludes a specific on-shell portion of the double-scattering term that is closely connected with the classical Thomas process. The latter is described by the second-order term in the CDW series. The distorted-wave Born approximation with SPB waves is shown to be free of divergences. In the limit of asymmetric collisions the DWB suggests a modification of the SPB approximation to avoid the divergence problem recently identified by Dewangan and Eichler.« less

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

NASA Astrophysics Data System (ADS)

Starrett, C. E.

2018-05-01

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

Theory of inhomogeneous quantum systems. III. Variational wave functions for Fermi fluids

NASA Astrophysics Data System (ADS)

Krotscheck, E.

1985-04-01

We develop a general variational theory for inhomogeneous Fermi systems such as the electron gas in a metal surface, the surface of liquid 3He, or simple models of heavy nuclei. The ground-state wave function is expressed in terms of two-body correlations, a one-body attenuation factor, and a model-system Slater determinant. Massive partial summations of cluster expansions are performed by means of Born-Green-Yvon and hypernetted-chain techniques. An optimal single-particle basis is generated by a generalized Hartree-Fock equation in which the two-body correlations screen the bare interparticle interaction. The optimization of the pair correlations leads to a state-averaged random-phase-approximation equation and a strictly microscopic determination of the particle-hole interaction.

Semileptonic decays of B and D mesons in the light-front formalism

NASA Astrophysics Data System (ADS)

Jaus, W.

1990-06-01

The light-front formalism is used to present a relativistic calculation of form factors for semileptonic D and B decays in the constituent quark model. The quark-antiquark wave functions of the mesons can be obtained, in principle, from an analysis of the meson spectrum, but are approximated in this work by harmonic-oscillator wave functions. The predictions of the model are consistent with the experimental data for B decays. The Kobayashi-Maskawa (KM) matrix element ||Vcs|| is determined by a comparison of the experimental and theoretical rates for D0-->K-e+ν, and is consistent with a unitary KM matrix for three families. The predictions for D-->K* transitions are in conflict with the data.

Coherence and dimensionality of intense spatiospectral twin beams

NASA Astrophysics Data System (ADS)

Peřina, Jan

2015-07-01

Spatiospectral properties of twin beams at their transition from low to high intensities are analyzed in parametric and paraxial approximations using decomposition into paired spatial and spectral modes. Intensity auto- and cross-correlation functions are determined and compared in the spectral and temporal domains as well as the transverse wave-vector and crystal output planes. Whereas the spectral, temporal, and transverse wave-vector coherence increases with the increasing pump intensity, coherence in the crystal output plane is almost independent of the pump intensity owing to the mode structure in this plane. The corresponding auto- and cross-correlation functions approach each other for larger pump intensities. The entanglement dimensionality of a twin beam is determined with a comparison of several approaches.

Chiral topological phases from artificial neural networks

NASA Astrophysics Data System (ADS)

Kaubruegger, Raphael; Pastori, Lorenzo; Budich, Jan Carl

2018-05-01

Motivated by recent progress in applying techniques from the field of artificial neural networks (ANNs) to quantum many-body physics, we investigate to what extent the flexibility of ANNs can be used to efficiently study systems that host chiral topological phases such as fractional quantum Hall (FQH) phases. With benchmark examples, we demonstrate that training ANNs of restricted Boltzmann machine type in the framework of variational Monte Carlo can numerically solve FQH problems to good approximation. Furthermore, we show by explicit construction how n -body correlations can be kept at an exact level with ANN wave functions exhibiting polynomial scaling with power n in system size. Using this construction, we analytically represent the paradigmatic Laughlin wave function as an ANN state.

Analytic Interatomic Forces in the Random Phase Approximation

NASA Astrophysics Data System (ADS)

Ramberger, Benjamin; Schäfer, Tobias; Kresse, Georg

2017-03-01

We discuss that in the random phase approximation (RPA) the first derivative of the energy with respect to the Green's function is the self-energy in the G W approximation. This relationship allows us to derive compact equations for the RPA interatomic forces. We also show that position dependent overlap operators are elegantly incorporated in the present framework. The RPA force equations have been implemented in the projector augmented wave formalism, and we present illustrative applications, including ab initio molecular dynamics simulations, the calculation of phonon dispersion relations for diamond and graphite, as well as structural relaxations for water on boron nitride. The present derivation establishes a concise framework for forces within perturbative approaches and is also applicable to more involved approximations for the correlation energy.

Counterstreaming beams and flat-top electron distributions observed with Langmuir, Whistler, and compressional Alfvén waves in earth's magnetic tail.

PubMed

Teste, Alexandra; Parks, George K

2009-02-20

Relevant new clues to wave-particle interactions have been obtained in Earth's plasma sheet (PS). The plasma measurements made on Cluster spacecraft show that broadband (approximately 2-6 kHz) electrostatic emissions, in the PS boundary layer, are associated with cold counterstreaming electrons flowing at 5-12x10(3) km s(-1) through hot Maxwellian plasma. In the current sheet (CS), electromagnetic whistler mode waves (approximately 10-80 Hz) and compressional Alfvén waves (<2 Hz) are detected with flat-topped electron distributions whose cutoff speeds are approximately 15-17x10(3) km s(-1). These waves are damped in the central CS where |B|

Novel modeling technique for the stator of traveling wave ultrasonic motors.

PubMed

Pons, José L; Rodríguez, Humberto; Ceres, Ramón; Calderón, Leopoldo

2003-11-01

Traveling wave ultrasonic motors (TWUM) are a promising type of piezoelectric transducers, which are based on the friction transmission of mechanical propagating waves. These waves are excited on the stator by using high Q piezoelectric ceramics. This article presents a modeling strategy, which allows for a quick and precise modal and forced analysis of the stator of TWUM. First-order shear deformation laminated plate theory is applied to annular subdomains (super-elements) of the stator. In addition to shear deformations, the model takes into account the effect of rotary inertia, the stiffness contribution of the teeth, and the linear varying thickness of the stator. Moreover, the formulation considers a more realistic function for the electric field inside the piezoelectric ceramic, i.e., a linear function, instead of the generally assumed constant electric field. The Ritz method is used to find an approximated solution for the dynamic equations. Finally, the modal response is obtained and compared against the results from classical simplified models and the finite element method. Thus, the high accuracy and short computation times of the novel strategy were demonstrated.

Predator prey oscillations in a simple cascade model of drift wave turbulence

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

Berionni, V.; Guercan, Oe. D.

2011-11-15

A reduced three shell limit of a simple cascade model of drift wave turbulence, which emphasizes nonlocal interactions with a large scale mode, is considered. It is shown to describe both the well known predator prey dynamics between the drift waves and zonal flows and to reduce to the standard three wave interaction equations. Here, this model is considered as a dynamical system whose characteristics are investigated. The analytical solutions for the purely nonlinear limit are given in terms of the Jacobi elliptic functions. An approximate analytical solution involving Jacobi elliptic functions and exponential growth is computed using scale separationmore » for the case of unstable solutions that are observed when the energy injection rate is high. The fixed points of the system are determined, and the behavior around these fixed points is studied. The system is shown to display periodic solutions corresponding to limit cycle oscillations, apparently chaotic phase space orbits, as well as unstable solutions that grow slowly while oscillating rapidly. The period doubling route to transition to chaos is examined.« less

Effect of phase and orbital wave parameter choices on CS and IOS degeneracy averaged differential cross sections

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

Khare, V.; Fitz, D.E.; Kouri, D.J.

1980-09-15

The effect of phase choice and partial wave parameter choice on CS and IOS inelastic degeneracy averaged differential cross sections is studied. An approximate simplified CS scattering amplitude for l-bar=1/2(l'+l) is derived and is shown to have a form which closely resembles the McGuire--Kouri scattering amplitude for odd ..delta..j transitions and reduces to it for even ..delta..j transitions. The choice of phase in the CS wave function is shown to result in different approximations which yield significantly different shapes for the degeneracy averaged differential cross section. Time reversal symmetry arguments are employed to select the proper phase choice. IOS calculationsmore » of the degeneracy averaged differential cross sections of He--CO, He--Cl and Ne--HD using l-bar=1/2(l+l') and the phase choice which ensures proper time reversal symmetry are found to correct the phase disagreement which was previously noted for odd ..delta..j transitions using l-bar=l or l' and either the time reversal phase or other phase choices.« less

Preserving the Helmholtz dispersion relation: One-way acoustic wave propagation using matrix square roots

NASA Astrophysics Data System (ADS)

Keefe, Laurence

2016-11-01

Parabolized acoustic propagation in transversely inhomogeneous media is described by the operator update equation U (x , y , z + Δz) =eik0 (- 1 +√{ 1 + Z }) U (x , y , z) for evolution of the envelope of a wavetrain solution to the original Helmholtz equation. Here the operator, Z =∇T2 + (n2 - 1) , involves the transverse Laplacian and the refractive index distribution. Standard expansion techniques (on the assumption Z << 1)) produce pdes that approximate, to greater or lesser extent, the full dispersion relation of the original Helmholtz equation, except that none of them describe evanescent/damped waves without special modifications to the expansion coefficients. Alternatively, a discretization of both the envelope and the operator converts the operator update equation into a matrix multiply, and existing theorems on matrix functions demonstrate that the complete (discrete) Helmholtz dispersion relation, including evanescent/damped waves, is preserved by this discretization. Propagation-constant/damping-rates contour comparisons for the operator equation and various approximations demonstrate this point, and how poorly the lowest-order, textbook, parabolized equation describes propagation in lined ducts.

Long range guided wave defect monitoring in rail track

NASA Astrophysics Data System (ADS)

Loveday, Philip W.; Long, Craig S.

2014-02-01

A guided wave ultrasound system was previously developed for monitoring rail track used on heavy duty freight lines. This system operates by transmitting guided waves between permanently installed transmit and receive transducers spaced approximately 1km apart. The system has been proven to reliably detect rail breaks without false alarms. While cracks are sometimes detected there is a trade - off between detecting cracks and the possibility of false alarms. Adding a pulse-echo mode of operation to the system could provide increased functionality by detecting, locating and possibly monitoring cracks. This would require an array of transducers to control the direction and mode of propagation and it would be necessary to detect cracks up to a range of approximately 500 m in either direction along the rail. A four transducer array was designed and full matrix capture was used for field measurements. Post processing of the signals showed that a thermite weld could be detected at a range of 790m from the transducer array. It was concluded that the required range can be achieved in new rail while it would be extremely difficult in very old rail.

Raman Optical Activity Spectra from Density Functional Perturbation Theory and Density-Functional-Theory-Based Molecular Dynamics.

PubMed

Luber, Sandra

2017-03-14

We describe the calculation of Raman optical activity (ROA) tensors from density functional perturbation theory, which has been implemented into the CP2K software package. Using the mixed Gaussian and plane waves method, ROA spectra are evaluated in the double-harmonic approximation. Moreover, an approach for the calculation of ROA spectra by means of density functional theory-based molecular dynamics is derived and used to obtain an ROA spectrum via time correlation functions, which paves the way for the calculation of ROA spectra taking into account anharmonicities and dynamic effects at ambient conditions.

Analysis shear wave velocity structure obtained from surface wave methods in Bornova, Izmir

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

Pamuk, Eren, E-mail: eren.pamuk@deu.edu.tr; Akgün, Mustafa, E-mail: mustafa.akgun@deu.edu.tr; Özdağ, Özkan Cevdet, E-mail: cevdet.ozdag@deu.edu.tr

2016-04-18

Properties of the soil from the bedrock is necessary to describe accurately and reliably for the reduction of earthquake damage. Because seismic waves change their amplitude and frequency content owing to acoustic impedance difference between soil and bedrock. Firstly, shear wave velocity and depth information of layers on bedrock is needed to detect this changing. Shear wave velocity can be obtained using inversion of Rayleigh wave dispersion curves obtained from surface wave methods (MASW- the Multichannel Analysis of Surface Waves, ReMi-Refraction Microtremor, SPAC-Spatial Autocorrelation). While research depth is limeted in active source study, a passive source methods are utilized formore » deep depth which is not reached using active source methods. ReMi method is used to determine layer thickness and velocity up to 100 m using seismic refraction measurement systems.The research carried out up to desired depth depending on radius using SPAC which is utilized easily in conditions that district using of seismic studies in the city. Vs profiles which are required to calculate deformations in under static and dynamic loads can be obtained with high resolution using combining rayleigh wave dispersion curve obtained from active and passive source methods. In the this study, Surface waves data were collected using the measurements of MASW, ReMi and SPAC at the İzmir Bornova region. Dispersion curves obtained from surface wave methods were combined in wide frequency band and Vs-depth profiles were obtained using inversion. Reliability of the resulting soil profiles were provided by comparison with theoretical transfer function obtained from soil paremeters and observed soil transfer function from Nakamura technique and by examination of fitting between these functions. Vs values are changed between 200-830 m/s and engineering bedrock (Vs>760 m/s) depth is approximately 150 m.« less

A numerical wave-optical approach for the simulation of analyzer-based x-ray imaging

NASA Astrophysics Data System (ADS)

Bravin, A.; Mocella, V.; Coan, P.; Astolfo, A.; Ferrero, C.

2007-04-01

An advanced wave-optical approach for simulating a monochromator-analyzer set-up in Bragg geometry with high accuracy is presented. The polychromaticity of the incident wave on the monochromator is accounted for by using a distribution of incoherent point sources along the surface of the crystal. The resulting diffracted amplitude is modified by the sample and can be well represented by a scalar representation of the optical field where the limitations of the usual ‘weak object’ approximation are removed. The subsequent diffraction mechanism on the analyzer is described by the convolution of the incoming wave with the Green-Riemann function of the analyzer. The free space propagation up to the detector position is well reproduced by a classical Fresnel-Kirchhoff integral. The preliminary results of this innovative approach show an excellent agreement with experimental data.

Crustal Structure of Iraq from Receiver Functions and Surface Wave Dispersion

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

Gok, R; Mahdi, H; Al-Shukri, H

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 atmore » 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.« less

Extension of the HAL QCD approach to inelastic and multi-particle scatterings in lattice QCD

NASA Astrophysics Data System (ADS)

Aoki, S.

We extend the HAL QCD approach, with which potentials between two hadrons can be obtained in QCD at energy below inelastic thresholds, to inelastic and multi-particle scatterings. We first derive asymptotic behaviors of the Nambu-Bethe-Salpeter (NBS) wave function at large space separations for systems with more than 2 particles, in terms of the one-shell $T$-matrix consrainted by the unitarity of quantum field theories. We show that its asymptotic behavior contains phase shifts and mixing angles of $n$ particle scatterings. This property is one of the essential ingredients of the HAL QCD scheme to define "potential" from the NBS wave function in quantum field theories such as QCD. We next construct energy independent but non-local potentials above inelastic thresholds, in terms of these NBS wave functions. We demonstrate an existence of energy-independent coupled channel potentials with a non-relativistic approximation, where momenta of all particles are small compared with their own masses. Combining these two results, we can employ the HAL QCD approach also to investigate inelastic and multi-particle scatterings.

Geometric Mechanics for Continuous Swimmers on Granular Material

NASA Astrophysics Data System (ADS)

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

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

Pseudospin symmetry for modified Rosen-Morse potential including a Pekeris-type approximation to the pseudo-centrifugal term

NASA Astrophysics Data System (ADS)

Wei, Gao-Feng; Dong, Shi-Hai

2010-11-01

By applying a Pekeris-type approximation to the pseudo-centrifugal term, we study the pseudospin symmetry of a Dirac nucleon subjected to scalar and vector modified Rosen-Morse (MRM) potentials. A complicated quartic energy equation and spinor wave functions with arbitrary spin-orbit coupling quantum number k are presented. The pseudospin degeneracy is checked numerically. Pseudospin symmetry is discussed theoretically and numerically in the limit case α rightarrow 0 . It is found that the relativistic MRM potential cannot trap a Dirac nucleon in this limit.

RFSQUID-Mediated Coherent Tunable Coupling Between a Superconducting Phase Qubit and a Lumped Element Resonator

DTIC Science & Technology

2010-02-02

b). We approximate the Hamiltonian of our system using the Jaynes - Cummings model in the rotating - wave approxima- tion, Ĥ = Ĥq + Ĥr + ĤI(Φx) + Ĥ...when the coupler circulating cur- rent is at the critical current. It is also worth noting that in the limit that c → 1, (Meff )max increases without ...probability is approximately 10%, we can deter- mine the circulating current in the coupler as a function of Φx. Figure 2(a) shows the measured coupler

Analysis of the Hessian for Inverse Scattering Problems. Part 3. Inverse Medium Scattering of Electromagnetic Waves in Three Dimensions

DTIC Science & Technology

2012-08-01

small data noise and model error, the discrete Hessian can be approximated by a low-rank matrix. This in turn enables fast solution of an appropriately...implication of the compactness of the Hessian is that for small data noise and model error, the discrete Hessian can be approximated by a low-rank matrix. This...probability distribution is given by the inverse of the Hessian of the negative log likelihood function. For Gaussian data noise and model error, this

Rotational-vibrational coupling in the theory of electron-molecule scattering

NASA Technical Reports Server (NTRS)

Temkin, A.; Sullivan, E. C.

1974-01-01

The adiabatic-nuclei approximation of vibrational-rotational excitation of homonuclear diatomic molecules can be simply augmented to describe the vibrational-rotational coupling by including the dependence of the vibrational wave function on j. Appropriate formulas are given, and the theory, is applied to e-H2 excitation, whereby it is shown that deviations from the simple Born-Oppenheimer approximation measured by Wong and Schultz can be explained. More important, it can be seen that the inclusion of the j-dependent centrifugal term is essential for transitions involving high-rotational quantum numbers.

Approximate non-linear multiparameter inversion for multicomponent single and double P-wave scattering in isotropic elastic media

NASA Astrophysics Data System (ADS)

Ouyang, Wei; Mao, Weijian

2018-03-01

An asymptotic quadratic true-amplitude inversion method for isotropic elastic P waves is proposed to invert medium parameters. The multicomponent P-wave scattered wavefield is computed based on a forward relationship using second-order Born approximation and corresponding high-frequency ray theoretical methods. Within the local double scattering mechanism, the P-wave transmission factors are elaborately calculated, which results in the radiation pattern for P-waves scattering being a quadratic combination of the density and Lamé's moduli perturbation parameters. We further express the elastic P-wave scattered wavefield in a form of generalized Radon transform (GRT). After introducing classical backprojection operators, we obtain an approximate solution of the inverse problem by solving a quadratic non-linear system. Numerical tests with synthetic data computed by finite-differences scheme demonstrate that our quadratic inversion can accurately invert perturbation parameters for strong perturbations, compared with the P-wave single-scattering linear inversion method. Although our inversion strategy here is only syncretized with P-wave scattering, it can be extended to invert multicomponent elastic data containing both P-wave and S-wave information.

Evolution of the orbitals Dy-4f in the DyB2 compound using the LDA, PBE approximations, and the PBE0 hybrid functional

NASA Astrophysics Data System (ADS)

Rasero Causil, Diego; Ortega López, César; Espitia Rico, Miguel

2018-04-01

Computational calculations of total energy based on density functional theory were used to investigate the structural, electronic, and magnetic properties of the DyB2 compounds in the hexagonal structure. The calculations were carried out by means of the full-potential linearized augmented plane wave (FP-LAPW) method, employing the computational Wien2k package. The local density approximation (LDA) and the generalized gradient approximation (GGA) were used for the electron-electron interactions. Additionally, we used the functional hybrid PBE0 for a better description the electronic and magnetic properties, because the DyB2 compound is a strongly-correlated system. We found that the calculated lattice constant agrees well with the values reported theoretically and experimentally. The density of states (DOS) calculation shows that the compound exhibits a metallic behavior and has magnetic properties, with a total magnetic moment of 5.47 μ0/cell determined mainly by the 4f states of the rare earth elements. The functional PBE0 shows a strong localization of the Dy-4f orbitals.

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.

Possibility to Probe Negative Values of a Wigner Function in Scattering of a Coherent Superposition of Electronic Wave Packets by Atoms.

PubMed

Karlovets, Dmitry V; Serbo, Valeriy G

2017-10-27

Within a plane-wave approximation in scattering, an incoming wave packet's Wigner function stays positive everywhere, which obscures such purely quantum phenomena as nonlocality and entanglement. With the advent of the electron microscopes with subnanometer-sized beams, one can enter a genuinely quantum regime where the latter effects become only moderately attenuated. Here we show how to probe negative values of the Wigner function in scattering of a coherent superposition of two Gaussian packets with a nonvanishing impact parameter between them (a Schrödinger's cat state) by atomic targets. For hydrogen in the ground 1s state, a small parameter of the problem, a ratio a/σ_{⊥} of the Bohr radius a to the beam width σ_{⊥}, is no longer vanishing. We predict an azimuthal asymmetry of the scattered electrons, which is found to be up to 10%, and argue that it can be reliably detected. The production of beams with the not-everywhere-positive Wigner functions and the probing of such quantum effects can open new perspectives for noninvasive electron microscopy, quantum tomography, particle physics, and so forth.

Density functional calculations of multiphonon capture cross sections at defects in semiconductors

NASA Astrophysics Data System (ADS)

Barmparis, Georgios D.; Puzyrev, Yevgeniy S.; Zhang, X.-G.; Pantelides, Sokrates T.

2014-03-01

The theory of electron capture cross sections by multiphonon processes in semiconductors has a long and controversial history. Here we present a comprehensive theory and describe its implementation for realistic calculations. The Born-Oppenheimer and the Frank-Condon approximations are employed. The transition probability of an incoming electron is written as a product of an instantaneous electronic transition in the initial defect configuration and the line shape function (LSF) that describes the multiphonon processes that lead to lattice relaxation. The electronic matrix elements are calculated using the Projector Augmented Wave (PAW) method which yields the true wave functions while still employing a plane-wave basis. The LSF is calculated by employing a Monte Carlo method and the real phonon modes of the defect, calculated using density functional theory in the PAW scheme. Initial results of the capture cross section for a prototype system, namely a triply hydrogenated vacancy in Si are presented. The results are relevant for modeling device degradation by hot electron effects. This work is supported in part by the Samsung Advanced Institute of Technology (SAIT)'s Global Research Outreach (GRO) Program and by the LDRD program at ORNL.

Low-Symmetry Gap Functions of Organic Superconductors

NASA Astrophysics Data System (ADS)

Mori, Takehiko

2018-04-01

Superconducting gap functions of various low-symmetry organic superconductors are investigated starting from the tight-binding energy band and the random phase approximation by numerically solving Eliashberg's equation. The obtained singlet gap function is approximately represented by an asymmetrical dx2 - y2 form, where two cosine functions are mixed in an appropriate ratio. This is usually called d + s wave, where the ratio of the two cosine functions varies from 1:1 in the two-dimensional limit to 1:0 in the one-dimensional limit. A single cosine function does not make a superconducting gap in an ideal one-dimensional conductor, but works as a relevant gap function in quasi-one-dimensional conductors with slight interchain transfer integrals. Even when the Fermi surface is composed of small pockets, the gap function is obtained supposing a globally connected elliptical Fermi surface. In such a case, we have to connect the second energy band in the second Brillouin zone. The periodicity of the resulting gap function is larger than the first Brillouin zone. This is because the susceptibility has peaks at 2kF, where the periodicity has to be twice the size of the global Fermi surface. In general, periodicity of gap function corresponds to one electron or two molecules in the real space. In the κ-phase, two axes are nonequivalent, but the exact dx2 - y2 symmetry is maintained because the diagonal transfer integral introduced to a square lattice is oriented to the node direction of the dx2 - y2 wave. By contrast, the θ-phase gap function shows considerable anisotropy because a quarter-filled square lattice has a different dxy symmetry.

Early-Onset, Slow Progression of Cone Photoreceptor Dysfunction and Degeneration in CNG Channel Subunit CNGB3 Deficiency

PubMed Central

Xu, Jianhua; Morris, Lynsie; Fliesler, Steven J.; Sherry, David M.

2011-01-01

Purpose. To investigate the progression of cone dysfunction and degeneration in CNG channel subunit CNGB3 deficiency. Methods. Retinal structure and function in CNGB3−/− and wild-type (WT) mice were evaluated by electroretinography (ERG), lectin cytochemistry, and correlative Western blot analysis of cone-specific proteins. Cone and rod terminal integrity was assessed by electron microscopy and synaptic protein immunohistochemical distribution. Results. Cone ERG amplitudes (photopic b-wave) in CNGB3−/− mice were reduced to approximately 50% of WT levels by postnatal day 15, decreasing further to approximately 30% of WT levels by 1 month and to approximately 20% by 12 months of age. Rod ERG responses (scotopic a-wave) were not affected in CNGB3−/− mice. Average CNGB3−/− cone densities were approximately 80% of WT levels at 1 month and declined slowly thereafter to only approximately 50% of WT levels by 12 months. Expression levels of M-opsin, cone transducin α-subunit, and cone arrestin in CNGB3−/− mice were reduced by 50% to 60% by 1 month and declined to 35% to 45% of WT levels by 9 months. In addition, cone opsin mislocalized to the outer nuclear layer and the outer plexiform layer in the CNGB3−/− retina. Cone and rod synaptic marker expression and terminal ultrastructure were normal in the CNGB3−/− retina. Conclusions. These findings are consistent with an early-onset, slow progression of cone functional defects and cone loss in CNGB3−/− mice, with the cone signaling deficits arising from disrupted phototransduction and cone loss rather than from synaptic defects. PMID:21273547

On the validity of the use of a localized approximation for helical beams. I. Formal aspects

NASA Astrophysics Data System (ADS)

Gouesbet, Gérard; André Ambrosio, Leonardo

2018-03-01

The description of an electromagnetic beam for use in light scattering theories may be carried out by using an expansion over vector spherical wave functions with expansion coefficients expressed in terms of Beam Shape Coefficients (BSCs). A celebrated method to evaluate these BSCs has been the use of localized approximations (with several existing variants). We recently established that the use of any existing localized approximation is of limited validity in the case of Bessel and Mathieu beams. In the present paper, we address a warning against the use of any existing localized approximation in the case of helical beams. More specifically, we demonstrate that a procedure used to validate any existing localized approximation fails in the case of helical beams. Numerical computations in a companion paper will confirm that existing localized approximations are of limited validity in the case of helical beams.

Density waves in Saturn's rings

NASA Technical Reports Server (NTRS)

Cuzzi, J. N.; Lissauer, J. J.; Shu, F. H.

1981-01-01

Certain radial brightness variations in the outer Cassini division of Saturn's rings may be spiral density waves driven by Saturn's large moon Iapetus, in which case a value of approximately 16 g/sq cm for the surface density is calculated in the region where the waves are seen. The kinematic viscosity in the same region is approximately 170 sq cm/s and the vertical scale height of the ring is estimated to be a maximum of approximately 40 m.

ERS-1 and Seasat scatterometer measurements of ocean winds: Model functions and the directional distribution of short waves

NASA Technical Reports Server (NTRS)

Freilich, Michael H.; Dunbar, R. Scott

1993-01-01

Calculation of accurate vector winds from scatterometers requires knowledge of the relationship between backscatter cross-section and the geophysical variable of interest. As the detailed dynamics of wind generation of centimetric waves and radar-sea surface scattering at moderate incidence angles are not well known, empirical scatterometer model functions relating backscatter to winds must be developed. Less well appreciated is the fact that, given an accurate model function and some knowledge of the dominant scattering mechanisms, significant information on the amplitudes and directional distributions of centimetric roughness elements on the sea surface can be inferred. accurate scatterometer model functions can thus be used to investigate wind generation of short waves under realistic conditions. The present investigation involves developing an empirical model function for the C-band (5.3 GHz) ERS-1 scatterometer and comparing Ku-band model functions with the C-band model to infer information on the two-dimensional spectrum of centimetric roughness elements in the ocean. The C-band model function development is based on collocations of global backscatter measurements with operational surface analyses produced by meteorological agencies. Strengths and limitations of the method are discussed, and the resulting model function is validated in part through comparison with the actual distributions of backscatter cross-section triplets. Details of the directional modulation as well as the wind speed sensitivity at C-band are investigated. Analysis of persistent outliers in the data is used to infer the magnitudes of non-wind effects (such as atmospheric stratification, swell, etc.). The ERS-1 C-band instrument and the Seasat Ku-band (14.6 GHz) scatterometer both imaged waves of approximately 3.4 cm wavelength assuming that Bragg scattering is the dominant mechanism. Comparisons of the C-band and Ku-band model functions are used both to test the validity of the postulated Bragg mechanism and to investigate the directional distribution of the imaged waves under a variety of conditions where Bragg scatter is dominant.

Optimal Tikhonov Regularization in Finite-Frequency Tomography

NASA Astrophysics Data System (ADS)

Fang, Y.; Yao, Z.; Zhou, Y.

2017-12-01

The last decade has witnessed a progressive transition in seismic tomography from ray theory to finite-frequency theory which overcomes the resolution limit of the high-frequency approximation in ray theory. In addition to approximations in wave propagation physics, a main difference between ray-theoretical tomography and finite-frequency tomography is the sparseness of the associated sensitivity matrix. It is well known that seismic tomographic problems are ill-posed and regularizations such as damping and smoothing are often applied to analyze the tradeoff between data misfit and model uncertainty. The regularizations depend on the structure of the matrix as well as noise level of the data. Cross-validation has been used to constrain data uncertainties in body-wave finite-frequency inversions when measurements at multiple frequencies are available to invert for a common structure. In this study, we explore an optimal Tikhonov regularization in surface-wave phase-velocity tomography based on minimization of an empirical Bayes risk function using theoretical training datasets. We exploit the structure of the sensitivity matrix in the framework of singular value decomposition (SVD) which also allows for the calculation of complete resolution matrix. We compare the optimal Tikhonov regularization in finite-frequency tomography with traditional tradeo-off analysis using surface wave dispersion measurements from global as well as regional studies.

Density functional theory of electron transfer beyond the Born-Oppenheimer approximation: Case study of LiF.

PubMed

Li, Chen; Requist, Ryan; Gross, E K U

2018-02-28

We perform model calculations for a stretched LiF molecule, demonstrating that nonadiabatic charge transfer effects can be accurately and seamlessly described within a density functional framework. In alkali halides like LiF, there is an abrupt change in the ground state electronic distribution due to an electron transfer at a critical bond length R = R c , where an avoided crossing of the lowest adiabatic potential energy surfaces calls the validity of the Born-Oppenheimer approximation into doubt. Modeling the R-dependent electronic structure of LiF within a two-site Hubbard model, we find that nonadiabatic electron-nuclear coupling produces a sizable elongation of the critical R c by 0.5 bohr. This effect is very accurately captured by a simple and rigorously derived correction, with an M -1 prefactor, to the exchange-correlation potential in density functional theory, M = reduced nuclear mass. Since this nonadiabatic term depends on gradients of the nuclear wave function and conditional electronic density, ∇ R χ(R) and ∇ R n(r, R), it couples the Kohn-Sham equations at neighboring R points. Motivated by an observed localization of nonadiabatic effects in nuclear configuration space, we propose a local conditional density approximation-an approximation that reduces the search for nonadiabatic density functionals to the search for a single function y(n).

The He+H¯→He p¯+e+ rearrangement

NASA Astrophysics Data System (ADS)

Todd, Allan C.; Armour, Edward A. G.

2006-06-01

In this paper, we present a summary of our work in progress on calculating cross sections for the He+H¯→He p¯+e+ rearrangement process in He H¯ scattering. This has involved a study of the system He p¯ within the Born-Oppenheimer (BO) approximation using the Rayleigh-Ritz variational method. This work has been reported in [A.C. Todd, E.A.G. Armour, J. Phys. B 38 (2005) 3367] and is summarised here. Similar calculations are in progress for the He+H¯ entrance channel. We intend to use the entrance channel and rearrangement channel wave functions to obtain the cross sections for the rearrangement using the distorted wave Born approximation T-matrix method described elsewhere in these proceedings [E.A.G. Armour, S. Jonsell, Y. Liu, A.C. Todd, these Proceedings, doi:10.1016/j.nimb.2006.01.049].

A Gaussian Wave Packet Propagation Approach to Vibrationally Resolved Optical Spectra at Non-Zero Temperatures.

PubMed

Reddy, Ch Sridhar; Prasad, M Durga

2016-04-28

An effective time dependent approach based on a method that is similar to the Gaussian wave packet propagation (GWP) technique of Heller is developed for the computation of vibrationally resolved electronic spectra at finite temperatures in the harmonic, Franck-Condon/Hertzberg-Teller approximations. Since the vibrational thermal density matrix of the ground electronic surface and the time evolution operator on that surface commute, it is possible to write the spectrum generating correlation function as a trace of the time evolved doorway state. In the stated approximations, the doorway state is a superposition of the harmonic oscillator zero and one quantum eigenfunctions and thus can be propagated by the GWP. The algorithm has an O(N(3)) dependence on the number of vibrational modes. An application to pyrene absorption spectrum at two temperatures is presented as a proof of the concept.

Power spectral measurements of clear-air turbulence to long wavelengths for altitudes up to 14,000 meters

NASA Technical Reports Server (NTRS)

Murrow, H. N.; Mccain, W. E.; Rhyne, R. H.

1982-01-01

Measurements of three components of clear air atmospheric turbulence were made with an airplane incorporating a special instrumentation system to provide accurate data resolution to wavelengths of approximately 12,500 m (40,000 ft). Flight samplings covered an altitude range from approximately 500 to 14,000 m (1500 to 46,000 ft) in various meteorological conditions. Individual autocorrelation functions and power spectra for the three turbulence components from 43 data runs taken primarily from mountain wave and jet stream encounters are presented. The flight location (Eastern or Western United States), date, time, run length, intensity level (standard deviation), and values of statistical degrees of freedom for each run are provided in tabular form. The data presented should provide adequate information for detailed meteorological correlations. Some time histories which contain predominant low frequency wave motion are also presented.

Approximating quantum many-body wave functions using artificial neural networks

NASA Astrophysics Data System (ADS)

Cai, Zi; Liu, Jinguo

2018-01-01

In this paper, we demonstrate the expressibility of artificial neural networks (ANNs) in quantum many-body physics by showing that a feed-forward neural network with a small number of hidden layers can be trained to approximate with high precision the ground states of some notable quantum many-body systems. We consider the one-dimensional free bosons and fermions, spinless fermions on a square lattice away from half-filling, as well as frustrated quantum magnetism with a rapidly oscillating ground-state characteristic function. In the latter case, an ANN with a standard architecture fails, while that with a slightly modified one successfully learns the frustration-induced complex sign rule in the ground state and approximates the ground states with high precisions. As an example of practical use of our method, we also perform the variational method to explore the ground state of an antiferromagnetic J1-J2 Heisenberg model.

Achieving accuracy in first-principles calculations at extreme temperature and pressure

NASA Astrophysics Data System (ADS)

Mattsson, Ann; Wills, John

2013-06-01

First-principles calculations are increasingly used to provide EOS data at pressures and temperatures where experimental data is difficult or impossible to obtain. The lack of experimental data, however, also precludes validation of the calculations in those regimes. Factors influencing the accuracy of first-principles data include theoretical approximations, and computational approximations used in implementing and solving the underlying equations. The first category includes approximate exchange-correlation functionals and wave equations simplifying the Dirac equation. In the second category are, e.g., basis completeness and pseudo-potentials. While the first category is extremely hard to assess without experimental data, inaccuracies of the second type should be well controlled. We are using two rather different electronic structure methods (VASP and RSPt) to make explicit the requirements for accuracy of the second type. We will discuss the VASP Projector Augmented Wave potentials, with examples for Li and Mo. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000.

A theoretical formulation of wave-vortex interactions

NASA Technical Reports Server (NTRS)

Wu, J. Z.; Wu, J. M.

1989-01-01

A unified theoretical formulation for wave-vortex interaction, designated the '(omega, Pi) framework,' is presented. Based on the orthogonal decomposition of fluid dynamic interactions, the formulation can be used to study a variety of problems, including the interaction of a longitudinal (acoustic) wave and/or transverse (vortical) wave with a main vortex flow. Moreover, the formulation permits a unified treatment of wave-vortex interaction at various approximate levels, where the normal 'piston' process and tangential 'rubbing' process can be approximated dfferently.

Characterization of Viscoelastic Materials Using Group Shear Wave Speeds.

PubMed

Rouze, Ned C; Deng, Yufeng; Trutna, Courtney A; Palmeri, Mark L; Nightingale, Kathryn R

2018-05-01

Recent investigations of viscoelastic properties of materials have been performed by observing shear wave propagation following localized, impulsive excitations, and Fourier decomposing the shear wave signal to parameterize the frequency-dependent phase velocity using a material model. This paper describes a new method to characterize viscoelastic materials using group shear wave speeds , , and determined from the shear wave displacement, velocity, and acceleration signals, respectively. Materials are modeled using a two-parameter linear attenuation model with phase velocity and dispersion slope at a reference frequency of 200 Hz. Analytically calculated lookup tables are used to determine the two material parameters from pairs of measured group shear wave speeds. Green's function calculations are used to validate the analytic model. Results are reported for measurements in viscoelastic and approximately elastic phantoms and demonstrate good agreement with phase velocities measured using Fourier analysis of the measured shear wave signals. The calculated lookup tables are relatively insensitive to the excitation configuration. While many commercial shear wave elasticity imaging systems report group shear wave speeds as the measures of material stiffness, this paper demonstrates that differences , , and of group speeds are first-order measures of the viscous properties of materials.

Transition probability functions for applications of inelastic electron scattering

PubMed Central

Löffler, Stefan; Schattschneider, Peter

2012-01-01

In this work, the transition matrix elements for inelastic electron scattering are investigated which are the central quantity for interpreting experiments. The angular part is given by spherical harmonics. For the weighted radial wave function overlap, analytic expressions are derived in the Slater-type and the hydrogen-like orbital models. These expressions are shown to be composed of a finite sum of polynomials and elementary trigonometric functions. Hence, they are easy to use, require little computation time, and are significantly more accurate than commonly used approximations. PMID:22560709

Application of the Parabolic Approximation to Predict Acoustical Propagation in the Ocean.

ERIC Educational Resources Information Center

McDaniel, Suzanne T.

1979-01-01

A simplified derivation of the parabolic approximation to the acoustical wave equation is presented. Exact solutions to this approximate equation are compared with solutions to the wave equation to demonstrate the applicability of this method to the study of underwater sound propagation. (Author/BB)

Coupled-mode theory and Fano resonances in guided-mode resonant gratings: the conical diffraction mounting.

PubMed

Bykov, Dmitry A; Doskolovich, Leonid L; Soifer, Victor A

2017-01-23

We study resonances of guided-mode resonant gratings in conical mounting. By developing 2D time-dependent coupled-mode theory we obtain simple approximations of the transmission and reflection coefficients. Being functions of the incident light's frequency and in-plane wave vector components, the obtained approximations can be considered as multi-variable generalizations of the Fano line shape. We show that the approximations are in good agreement with the rigorously calculated transmission and reflection spectra. We use the developed theory to investigate angular tolerances of the considered structures and to obtain mode excitation conditions. In particular, we obtain the cross-polarization mode excitation conditions in the case of conical mounting.

Approximate nonlinear multiparameter inversion for multicomponent single and double P-wave scattering in isotropic elastic media

NASA Astrophysics Data System (ADS)

Ouyang, Wei; Mao, Weijian

2018-07-01

An asymptotic quadratic true-amplitude inversion method for isotropic elastic P waves is proposed to invert medium parameters. The multicomponent P-wave scattered wavefield is computed based on a forward relationship using second-order Born approximation and corresponding high-frequency ray theoretical methods. Within the local double scattering mechanism, the P-wave transmission factors are elaborately calculated, which results in the radiation pattern for P-wave scattering being a quadratic combination of the density and Lamé's moduli perturbation parameters. We further express the elastic P-wave scattered wavefield in a form of generalized Radon transform. After introducing classical backprojection operators, we obtain an approximate solution of the inverse problem by solving a quadratic nonlinear system. Numerical tests with synthetic data computed by finite-differences scheme demonstrate that our quadratic inversion can accurately invert perturbation parameters for strong perturbations, compared with the P-wave single-scattering linear inversion method. Although our inversion strategy here is only syncretized with P-wave scattering, it can be extended to invert multicomponent elastic data containing both P- and S-wave information.

Plane-Wave Implementation and Performance of à-la-Carte Coulomb-Attenuated Exchange-Correlation Functionals for Predicting Optical Excitation Energies in Some Notorious Cases.

PubMed

Bircher, Martin P; Rothlisberger, Ursula

2018-06-12

Linear-response time-dependent density functional theory (LR-TD-DFT) has become a valuable tool in the calculation of excited states of molecules of various sizes. However, standard generalized-gradient approximation and hybrid exchange-correlation (xc) functionals often fail to correctly predict charge-transfer (CT) excitations with low orbital overlap, thus limiting the scope of the method. The Coulomb-attenuation method (CAM) in the form of the CAM-B3LYP functional has been shown to reliably remedy this problem in many CT systems, making accurate predictions possible. However, in spite of a rather consistent performance across different orbital overlap regimes, some pitfalls remain. Here, we present a fully flexible and adaptable implementation of the CAM for Γ-point calculations within the plane-wave pseudopotential molecular dynamics package CPMD and explore how customized xc functionals can improve the optical spectra of some notorious cases. We find that results obtained using plane waves agree well with those from all-electron calculations employing atom-centered bases, and that it is possible to construct a new Coulomb-attenuated xc functional based on simple considerations. We show that such a functional is able to outperform CAM-B3LYP in some cases, while retaining similar accuracy in systems where CAM-B3LYP performs well.

Simulated quantum computation of molecular energies.

PubMed

Aspuru-Guzik, Alán; Dutoi, Anthony D; Love, Peter J; Head-Gordon, Martin

2005-09-09

The calculation time for the energy of atoms and molecules scales exponentially with system size on a classical computer but polynomially using quantum algorithms. We demonstrate that such algorithms can be applied to problems of chemical interest using modest numbers of quantum bits. Calculations of the water and lithium hydride molecular ground-state energies have been carried out on a quantum computer simulator using a recursive phase-estimation algorithm. The recursive algorithm reduces the number of quantum bits required for the readout register from about 20 to 4. Mappings of the molecular wave function to the quantum bits are described. An adiabatic method for the preparation of a good approximate ground-state wave function is described and demonstrated for a stretched hydrogen molecule. The number of quantum bits required scales linearly with the number of basis functions, and the number of gates required grows polynomially with the number of quantum bits.

Critical Role of the Exchange Interaction for the Electronic Structure and Charge-Density-Wave Formation in TiSe2

NASA Astrophysics Data System (ADS)

Hellgren, Maria; Baima, Jacopo; Bianco, Raffaello; Calandra, Matteo; Mauri, Francesco; Wirtz, Ludger

2017-10-01

We show that the inclusion of screened exchange via hybrid functionals provides a unified description of the electronic and vibrational properties of TiSe2 . In contrast to local approximations in density functional theory, the explicit inclusion of exact, nonlocal exchange captures the effects of the electron-electron interaction needed to both separate the Ti -d states from the Se -p states and stabilize the charge-density-wave (CDW) (or low-T ) phase through the formation of a p -d hybridized state. We further show that this leads to an enhanced electron-phonon coupling that can drive the transition even if a small gap opens in the high-T phase. Finally, we demonstrate that the hybrid functionals can generate a CDW phase where the electronic bands, the geometry, and the phonon frequencies are in agreement with experiments.

Diffusion approximation with polarization and resonance effects for the modelling of seismic waves in strongly scattering small-scale media

NASA Astrophysics Data System (ADS)

Margerin, Ludovic

2013-01-01

This paper presents an analytical study of the multiple scattering of seismic waves by a collection of randomly distributed point scatterers. The theory assumes that the energy envelopes are smooth, but does not require perturbations to be small, thereby allowing the modelling of strong, resonant scattering. The correlation tensor of seismic coda waves recorded at a three-component sensor is decomposed into a sum of eigenmodes of the elastodynamic multiple scattering (Bethe-Salpeter) equation. For a general moment tensor excitation, a total number of four modes is necessary to describe the transport of seismic waves polarization. Their spatio-temporal dependence is given in closed analytical form. Two additional modes transporting exclusively shear polarizations may be excited by antisymmetric moment tensor sources only. The general solution converges towards an equipartition mixture of diffusing P and S waves which allows the retrieval of the local Green's function from coda waves. The equipartition time is obtained analytically and the impact of absorption on Green's function reconstruction is discussed. The process of depolarization of multiply scattered waves and the resulting loss of information is illustrated for various seismic sources. It is shown that coda waves may be used to characterize the source mechanism up to lapse times of the order of a few mean free times only. In the case of resonant scatterers, a formula for the diffusivity of seismic waves incorporating the effect of energy entrapment inside the scatterers is obtained. Application of the theory to high-contrast media demonstrates that coda waves are more sensitive to slow rather than fast velocity anomalies by several orders of magnitude. Resonant scattering appears as an attractive physical phenomenon to explain the small values of the diffusion constant of seismic waves reported in volcanic areas.

Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems.

PubMed

Gagliardi, Laura; Truhlar, Donald G; Li Manni, Giovanni; Carlson, Rebecca K; Hoyer, Chad E; Bao, Junwei Lucas

2017-01-17

The electronic energy of a system provides the Born-Oppenheimer potential energy for internuclear motion and thus determines molecular structure and spectra, bond energies, conformational energies, reaction barrier heights, and vibrational frequencies. The development of more efficient and more accurate ways to calculate the electronic energy of systems with inherently multiconfigurational electronic structure is essential for many applications, including transition metal and actinide chemistry, systems with partially broken bonds, many transition states, and most electronically excited states. Inherently multiconfigurational systems are called strongly correlated systems or multireference systems, where the latter name refers to the need for using more than one ("multiple") configuration state function to provide a good zero-order reference wave function. This Account describes multiconfiguration pair-density functional theory (MC-PDFT), which was developed as a way to combine the advantages of wave function theory (WFT) and density functional theory (DFT) to provide a better treatment of strongly correlated systems. First we review background material: the widely used Kohn-Sham DFT (which uses only a single Slater determinant as reference wave function), multiconfiguration WFT methods that treat inherently multiconfigurational systems based on an active space, and previous attempts to combine multiconfiguration WFT with DFT. Then we review the formulation of MC-PDFT. It is a generalization of Kohn-Sham DFT in that the electron kinetic energy and classical electrostatic energy are calculated from a reference wave function, while the rest of the energy is obtained from a density functional. However, there are two main differences with respent to Kohn-Sham DFT: (i) The reference wave function is multiconfigurational rather than being a single Slater determinant. (ii) The density functional is a function of the total density and the on-top pair density rather than being a function of the spin-up and spin-down densities. In work carried out so far, the multiconfigurational wave function is a multiconfiguration self-consistent-field wave function. The new formulation has the advantage that the reference wave function has the correct spatial and spin symmetry and can describe bond dissociation (of both single and multiple bonds) and electronic excitations in a formally and physically correct way. We then review the formulation of density functionals in terms of the on-top pair density. Finally we review successful applications of the theory to bond energies and bond dissociation potential energy curves of main-group and transition metal bonds, to barrier heights (including pericyclic reactions), to proton affinities, to the hydrogen bond energy of water dimer, to ground- and excited-state charge transfer, to valence and Rydberg excitations of molecules, and to singlet-triplet splittings of radicals. We find that that MC-PDFT can give accurate results not only with complete-active-space multiconfiguration wave functions but also with generalized-active-space multiconfiguration wave functions, which are practical for larger numbers of active electrons and active orbitals than are complete-active-space wave functions. The separated-pair approximation, which is a special case of generalized active space self-consistent-field theory, is especially promising. MC-PDFT, because it requires much less computer time and storage than pure WFT methods, has the potential to open larger and more complex strongly correlated systems to accurate simulation.

Performance of different theories for the angular distribution of bremsstrahlung produced by keV electrons incident upon a target

NASA Astrophysics Data System (ADS)

Omar, Artur; Andreo, Pedro; Poludniowski, Gavin

2018-07-01

Different theories of the intrinsic bremsstrahlung angular distribution (i.e., the shape function) have been evaluated using Monte Carlo calculations for various target materials and incident electron energies between 20 keV and 300 keV. The shape functions considered were the plane-wave first Born approximation cross sections (i) 2BS [high-energy result, screened nucleus], (ii) 2BN [general result, bare nucleus], (iii) KM [2BS modified to emulate 2BN], and (iv) SIM [leading term of 2BN]; (v) expression based on partial-waves expansion, KQP; and (vi) a uniform spherical distribution, UNI [a common approximation in certain analytical models]. The shape function was found to have an important impact on the bremsstrahlung emerging from thin foil targets in which the incident electrons undergo few elastic scatterings before exiting the target material. For thick transmission and reflection targets the type of shape function had less importance, as the intrinsic bremsstrahlung angular distribution was masked by the diffuse directional distribution of multiple scattered electrons. Predictions made using the 2BN and KQP theories were generally in good agreement, suggesting that the effect of screening and the constraints of the Born approximation on the intrinsic angular distribution may be acceptable. The KM and SIM shape functions deviated notably from KQP for low electron energies (< 50 keV), while 2BS and UNI performed poorly over most of the energy range considered; the 2BS shape function was found to be too forward-focused in emission, while UNI was not forward-focused enough. The results obtained emphasize the importance of the intrinsic bremsstrahlung angular distribution for theoretical predictions of x-ray emission, which is relevant in various applied disciplines, including x-ray crystallography, electron-probe microanalysis, security and industrial inspection, medical imaging, as well as low- and medium (orthovoltage) energy radiotherapy.

Influence of scattering processes on electron quantum states in nanowires

PubMed Central

Galenchik, Vadim; Borzdov, Andrei; Borzdov, Vladimir; Komarov, Fadei

2007-01-01

In the framework of quantum perturbation theory the self-consistent method of calculation of electron scattering rates in nanowires with the one-dimensional electron gas in the quantum limit is worked out. The developed method allows both the collisional broadening and the quantum correlations between scattering events to be taken into account. It is an alternativeper seto the Fock approximation for the self-energy approach based on Green’s function formalism. However this approach is free of mathematical difficulties typical to the Fock approximation. Moreover, the developed method is simpler than the Fock approximation from the computational point of view. Using the approximation of stable one-particle quantum states it is proved that the electron scattering processes determine the dependence of electron energy versus its wave vector.

Geometry of a naked singularity created by standing waves near a Schwarzschild horizon, and its application to the binary black hole problem

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

Mandel, Ilya

The most promising way to compute the gravitational waves emitted by binary black holes (BBHs) in their last dozen orbits, where post-Newtonian techniques fail, is a quasistationary approximation introduced by Detweiler and being pursued by Price and others. In this approximation the outgoing gravitational waves at infinity and downgoing gravitational waves at the holes' horizons are replaced by standing waves so as to guarantee that the spacetime has a helical Killing vector field. Because the horizon generators will not, in general, be tidally locked to the holes' orbital motion, the standing waves will destroy the horizons, converting the black holesmore » into naked singularities that resemble black holes down to near the horizon radius. This paper uses a spherically symmetric, scalar-field model problem to explore in detail the following BBH issues: (i) The destruction of a horizon by the standing waves. (ii) The accuracy with which the resulting naked singularity resembles a black hole. (iii) The conversion of the standing-wave spacetime (with a destroyed horizon) into a spacetime with downgoing waves by the addition of a 'radiation-reaction field'. (iv) The accuracy with which the resulting downgoing waves agree with the downgoing waves of a true black-hole spacetime (with horizon). The model problem used to study these issues consists of a Schwarzschild black hole endowed with spherical standing waves of a scalar field, whose wave frequency and near-horizon energy density are chosen to match those of the standing gravitational waves of the BBH quasistationary approximation. It is found that the spacetime metric of the singular, standing-wave spacetime, and its radiation-reaction-field-constructed downgoing waves are quite close to those for a Schwarzschild black hole with downgoing waves--sufficiently close to make the BBH quasistationary approximation look promising for non-tidally-locked black holes.« less

Electron Impact Excitation-Ionization of Molecules

NASA Astrophysics Data System (ADS)

Ali, Esam Abobakr A.

In the last few decades, the study of atomic collisions by electron-impact has made significant advances. The most difficult case to study is electron impact ionization of molecules for which many approximations have to be made and the validity of these approximations can only be checked by comparing with experiment. In this thesis, I have examined the Molecular three-body distorted wave (M3DW) or Molecular four-body distorted wave (M4DW) approximations for electron-impact ionization. These models use a fully quantum mechanical approach where all particles are treated quantum mechanically and the post collision interaction (PCI) is treated to all orders of perturbation. These electron impact ionization collisions play central roles in the physics and chemistry of upper atmosphere, biofuel, the operation of discharges and lasers, radiation induced damage in biological material like damage to DNA by secondary electrons, and plasma etching processes. For the M3DW model, I will present results for electron impact single ionization of small molecules such as Water, Ethane, and Carbon Dioxide and the much larger molecules Tetrahydrofuran, phenol, furfural, 1-4 Benzoquinone. I will also present results for the four-body problem in which there are two target electrons involved in the collision. M4DW results will be presented for dissociative excitation-ionization of orientated D2. I will show that M4DW calculations using a variational wave function for the ground state that included s- and p- orbital states give better agreement to the experimental measurements than a ground state approximated as a product of two 1s-type Dyson orbitals.

The velocity of the arterial pulse wave: a viscous-fluid shock wave in an elastic tube.

PubMed

Painter, Page R

2008-07-29

The arterial pulse is a viscous-fluid shock wave that is initiated by blood ejected from the heart. This wave travels away from the heart at a speed termed the pulse wave velocity (PWV). The PWV increases during the course of a number of diseases, and this increase is often attributed to arterial stiffness. As the pulse wave approaches a point in an artery, the pressure rises as does the pressure gradient. This pressure gradient increases the rate of blood flow ahead of the wave. The rate of blood flow ahead of the wave decreases with distance because the pressure gradient also decreases with distance ahead of the wave. Consequently, the amount of blood per unit length in a segment of an artery increases ahead of the wave, and this increase stretches the wall of the artery. As a result, the tension in the wall increases, and this results in an increase in the pressure of blood in the artery. An expression for the PWV is derived from an equation describing the flow-pressure coupling (FPC) for a pulse wave in an incompressible, viscous fluid in an elastic tube. The initial increase in force of the fluid in the tube is described by an increasing exponential function of time. The relationship between force gradient and fluid flow is approximated by an expression known to hold for a rigid tube. For large arteries, the PWV derived by this method agrees with the Korteweg-Moens equation for the PWV in a non-viscous fluid. For small arteries, the PWV is approximately proportional to the Korteweg-Moens velocity divided by the radius of the artery. The PWV in small arteries is also predicted to increase when the specific rate of increase in pressure as a function of time decreases. This rate decreases with increasing myocardial ischemia, suggesting an explanation for the observation that an increase in the PWV is a predictor of future myocardial infarction. The derivation of the equation for the PWV that has been used for more than fifty years is analyzed and shown to yield predictions that do not appear to be correct. Contrary to the theory used for more than fifty years to predict the PWV, it speeds up as arteries become smaller and smaller. Furthermore, an increase in the PWV in some cases may be due to decreasing force of myocardial contraction rather than arterial stiffness.

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

Scherrer, Arne; UMR 8640 ENS-CNRS-UPMC, Département de Chimie, 24 rue Lhomond, École Normale Supérieure, 75005 Paris; UPMC Université Paris 06, 4, Place Jussieu, 75005 Paris

The nuclear velocity perturbation theory (NVPT) for vibrational circular dichroism (VCD) is derived from the exact factorization of the electron-nuclear wave function. This new formalism offers an exact starting point to include correction terms to the Born-Oppenheimer (BO) form of the molecular wave function, similar to the complete-adiabatic approximation. The corrections depend on a small parameter that, in a classical treatment of the nuclei, is identified as the nuclear velocity. Apart from proposing a rigorous basis for the NVPT, we show that the rotational strengths, related to the intensity of the VCD signal, contain a new contribution beyond-BO that canmore » be evaluated with the NVPT and that only arises when the exact factorization approach is employed. Numerical results are presented for chiral and non-chiral systems to test the validity of the approach.« less

Intense laser field effects on a Woods-Saxon potential quantum well

NASA Astrophysics Data System (ADS)

Restrepo, R. L.; Morales, A. L.; Akimov, V.; Tulupenko, V.; Kasapoglu, E.; Ungan, F.; Duque, C. A.

2015-11-01

This paper presents the results of the theoretical study of the effects of non-resonant intense laser field and electric and magnetic fields on the optical properties in an quantum well (QW) make with Woods-Saxon potential profile. The electric field and intense laser field are applied along the growth direction of the Woods-Saxon quantum well and the magnetic field is oriented perpendicularly. To calculate the energy and the wave functions of the electron in the Woods-Saxon quantum well, the effective mass approximation and the method of envelope wave function are used. The confinement in the Woods-Saxon quantum well is changed drastically by the application of intense laser field or either the effect of electric and magnetic fields. The optical properties are calculated using the compact density matrix.

Wave Field Synthesis of moving sources with arbitrary trajectory and velocity profile.

PubMed

Firtha, Gergely; Fiala, Péter

2017-08-01

The sound field synthesis of moving sound sources is of great importance when dynamic virtual sound scenes are to be reconstructed. Previous solutions considered only virtual sources moving uniformly along a straight trajectory, synthesized employing a linear loudspeaker array. This article presents the synthesis of point sources following an arbitrary trajectory. Under high-frequency assumptions 2.5D Wave Field Synthesis driving functions are derived for arbitrary shaped secondary source contours by adapting the stationary phase approximation to the dynamic description of sources in motion. It is explained how a referencing function should be chosen in order to optimize the amplitude of synthesis on an arbitrary receiver curve. Finally, a finite difference implementation scheme is considered, making the presented approach suitable for real-time applications.

Ion Acoustic Waves Observed at Comet 67P/Churyumov-Gerasimenko

NASA Astrophysics Data System (ADS)

Gunell, H.; Nilsson, H.; Hamrin, M.; Eriksson, A.; Maggiolo, R.; Pierre, H.; Altwegg, K.; Tzou, C. Y.; Rubin, M.; Glassmeier, K. H.; Stenberg Wieser, G.; Wedlund, C. S.; De Keyser, J.; Dhooghe, F.; Cessateur, G.; Gibbons, A.

2016-12-01

We present observations of ion acoustic waves at Comet 67P/Churyumov-Gerasimenko performed on 20 January 2015 when the Rosetta spacecraft was located near the terminator, 28 km from the nucleus of the comet. At the time of the observations the activity of the comet was still low. We use distribution functions obtained by the Ion Composition Analyser of the Rosetta Plasma Consortium (RPC-ICA) and electron temperature estimatesfrom the Langmuir Probes (RPC-LAP) to compute dispersion relations for waves on the ion timescale, and compare the results to spectra obtained by RPC-LAP. The peaks of the wave spectra appear at frequencies near 500 Hz. We perform cross-calibrations between RPC-ICA, RPC-LAP, and the Mutual Impedance Probe (RPC-MIP). Matching the dispersion relations to the wave observations helps us to form an estimate of the plasma density. At times when there is significant wave activity the water ion distribution is constituted by a cold (0.01 eV) population of locally produced ions and a thin tail of ions that have been accelerated by an electric field. The tail is approximately unidirectional, covering a wide velocity range, and centred at 20km/s in the spacecraft frame. At other times a warm (approximately 1 eV), mainly isotropic, ion population renders the ion acoustic mode heavily damped, and no waves are observed. Observations of the neutral density by the ROSINA COPS instrument indicate that frictional heating by the radial neutral flow contributes to this warm ion population. This work was supported by the Belgian Science Policy Office through the Solar-Terrestrial Centre of Excellence and by PRODEX/ROSETTA/ROSINA PEA 4000107705.

Born approximation for scattering by evanescent waves: Comparison with exact scattering by an infinite fluid cylinder

NASA Astrophysics Data System (ADS)

Marston, Philip L.

2004-05-01

In some situations, evanescent waves can be an important component of the acoustic field within the sea bottom. For this reason (as well as to advance the understanding of scattering processes) it can be helpful to examine the modifications to scattering theory resulting from evanescence. Modifications to ray theory were examined in a prior approximation [P. L. Marston, J. Acoust. Soc. Am. 113, 2320 (2003)]. The new research concerns the modifications to the low-frequency Born approximation and confirmation by comparison with the exact two-dimensional scattering by a fluid cylinder. In the case of a circular cylinder having the same density as the surroundings but having a compressibility contrast with the surroundings, the Born approximation with a nonevanescent incident wave gives only monopole scattering. When the cylinder has a density contrast and the same compressibility as the surroundings the regular Born approximation gives only dipole scattering (with the dipole oriented along to the incident wavevector). In both cases when the Born approximation is modified to include the evanescence of the incident wave, an additional dipole scattering term is evident. In each case the new dipole is oriented along to the decay axis of the evanescent wave. [Research supported by ONR.

On ballooning instability in current sheets

NASA Astrophysics Data System (ADS)

Leonovich, Anatoliy; Kozlov, Daniil

2015-06-01

The problem of instability of the magnetotail current sheet to azimuthally small-scale Alfvén and slow magnetosonic (SMS) waves is solved. The solutions describe unstable oscillations in the presence of a current sheet and correspond to the region of stretched closed field lines of the magnetotail. The spectra of eigen-frequencies of several basic harmonics of standing Alfvén and SMS waves are found in the local and WKB approximation, which are compared. It is shown that the oscillation properties obtained in these approximations differ radically. In the local approximation, the Alfvén waves are stable in the entire range of magnetic shells. SMS waves go into the aperiodic instability regime (the regime of the "ballooning" instability), on magnetic shells crossing the current sheet. In the WKB approximation, both the Alfvén and SMS oscillations go into an unstable regime with a non-zero real part of their eigen-frequency, on magnetic shells crossing the current sheet. The structure of azimuthally small-scale Alfvén waves across magnetic shells is determined.

Gravitational waves from vacuum first-order phase transitions: From the envelope to the lattice

NASA Astrophysics Data System (ADS)

Cutting, Daniel; Hindmarsh, Mark; Weir, David J.

2018-06-01

We conduct large scale numerical simulations of gravitational wave production at a first-order vacuum phase transition. We find a power law for the gravitational wave power spectrum at high wave number which falls off as k-1.5 rather than the k-1 produced by the envelope approximation. The peak of the power spectrum is shifted to slightly lower wave numbers from that of the envelope approximation. The envelope approximation reproduces our results for the peak power less well, agreeing only to within an order of magnitude. After the bubbles finish colliding, the scalar field oscillates around the true vacuum. An additional feature is produced in the UV of the gravitational wave power spectrum, and this continues to grow linearly until the end of our simulation. The additional feature peaks at a length scale close to the bubble wall thickness and is shown to have a negligible contribution to the energy in gravitational waves, providing the scalar field mass is much smaller than the Planck mass.

Automatic software correction of residual aberrations in reconstructed HRTEM exit waves of crystalline samples

DOE PAGES

Ophus, Colin; Rasool, Haider I.; Linck, Martin; ...

2016-11-30

We develop an automatic and objective method to measure and correct residual aberrations in atomic-resolution HRTEM complex exit waves for crystalline samples aligned along a low-index zone axis. Our method uses the approximate rotational point symmetry of a column of atoms or single atom to iteratively calculate a best-fit numerical phase plate for this symmetry condition, and does not require information about the sample thickness or precise structure. We apply our method to two experimental focal series reconstructions, imaging a β-Si 3N 4 wedge with O and N doping, and a single-layer graphene grain boundary. We use peak and latticemore » fitting to evaluate the precision of the corrected exit waves. We also apply our method to the exit wave of a Si wedge retrieved by off-axis electron holography. In all cases, the software correction of the residual aberration function improves the accuracy of the measured exit waves.« less

Ion flux oscillations associated with a radially polarized transverse Pc 5 magnetic pulsation

NASA Technical Reports Server (NTRS)

Takahashi, K.; Mcentire, R. W.; Lui, A. T. Y.; Potemra, T. A.

1990-01-01

The AMPTE CCE spacecraft observed a transverse Pc 5 magnetic pulsation (period of about 200 s) at 2155-2310 UT on November 20, 1985, at a radial distance of 5.7 - 7.0 earth radii, at a magnetic latitude of 1.2 - 19 deg, and near 1300 magnetic local time. The magnetic pulsation exhibits properties consistent with a standing Alfven wave with a second-harmonic standing structure along the ambient magnetic field. The amplitude and the phase of the flux pulsation are found to be a function of the particle detector look direction and the particle energy. The observed energy dependence of the shift is interpreted as the result of a drift-bounce resonance of the ions with the wave. From this interpretation it follows that the wave propagated westward with an azimuthal wave number of approximately 100. Thus the study demonstrates that particle data can be useful for determining the spatial structure of some types of ULF waves.

Automatic software correction of residual aberrations in reconstructed HRTEM exit waves of crystalline samples

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

Ophus, Colin; Rasool, Haider I.; Linck, Martin

We develop an automatic and objective method to measure and correct residual aberrations in atomic-resolution HRTEM complex exit waves for crystalline samples aligned along a low-index zone axis. Our method uses the approximate rotational point symmetry of a column of atoms or single atom to iteratively calculate a best-fit numerical phase plate for this symmetry condition, and does not require information about the sample thickness or precise structure. We apply our method to two experimental focal series reconstructions, imaging a β-Si 3N 4 wedge with O and N doping, and a single-layer graphene grain boundary. We use peak and latticemore » fitting to evaluate the precision of the corrected exit waves. We also apply our method to the exit wave of a Si wedge retrieved by off-axis electron holography. In all cases, the software correction of the residual aberration function improves the accuracy of the measured exit waves.« less

Correction of the near threshold behavior of electron collisional excitation cross-sections in the plane-wave Born approximation

NASA Astrophysics Data System (ADS)

Kilcrease, D. P.; Brookes, S.

2013-12-01

The modeling of NLTE plasmas requires the solution of population rate equations to determine the populations of the various atomic levels relevant to a particular problem. The equations require many cross sections for excitation, de-excitation, ionization and recombination. A simple and computational fast way to calculate electron collisional excitation cross-sections for ions is by using the plane-wave Born approximation. This is essentially a high-energy approximation and the cross section suffers from the unphysical problem of going to zero near threshold. Various remedies for this problem have been employed with varying degrees of success. We present a correction procedure for the Born cross-sections that employs the Elwert-Sommerfeld factor to correct for the use of plane waves instead of Coulomb waves in an attempt to produce a cross-section similar to that from using the more time consuming Coulomb Born approximation. We compare this new approximation with other, often employed correction procedures. We also look at some further modifications to our Born Elwert procedure and its combination with Y.K. Kim's correction of the Coulomb Born approximation for singly charged ions that more accurately approximate convergent close coupling calculations.

Atmospheric-radiation boundary conditions for high-frequency waves in time-distance helioseismology

NASA Astrophysics Data System (ADS)

Fournier, D.; Leguèbe, M.; Hanson, C. S.; Gizon, L.; Barucq, H.; Chabassier, J.; Duruflé, M.

2017-12-01

The temporal covariance between seismic waves measured at two locations on the solar surface is the fundamental observable in time-distance helioseismology. Above the acoustic cut-off frequency ( 5.3 mHz), waves are not trapped in the solar interior and the covariance function can be used to probe the upper atmosphere. We wish to implement appropriate radiative boundary conditions for computing the propagation of high-frequency waves in the solar atmosphere. We consider recently developed and published radiative boundary conditions for atmospheres in which sound-speed is constant and density decreases exponentially with radius. We compute the cross-covariance function using a finite element method in spherical geometry and in the frequency domain. The ratio between first- and second-skip amplitudes in the time-distance diagram is used as a diagnostic to compare boundary conditions and to compare with observations. We find that a boundary condition applied 500 km above the photosphere and derived under the approximation of small angles of incidence accurately reproduces the "infinite atmosphere" solution for high-frequency waves. When the radiative boundary condition is applied 2 Mm above the photosphere, we find that the choice of atmospheric model affects the time-distance diagram. In particular, the time-distance diagram exhibits double-ridge structure when using a Vernazza Avrett Loeser atmospheric model.

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

Verma, U. P.; Nayak, V.

Quantum mechanical first principle calculations have been performed to study the electronic and structural properties of TiN and TiAs in zinc blende (ZB) and rock salt (RS) structures. The full-potential linearized augmented plane wave (FP-LAPW) method has been used within the framework of density functional theory (DFT). The exchange correlation functional has been solved employing generalized gradient approximation (GGA). Our predicted results for lattice constants are in good agreement with the earlier findings. The electronic band structures of TiX are metallic in both the phases.

The journey from forensic to predictive materials science using density functional theory

DOE PAGES

Schultz, Peter A.

2017-09-12

Approximate methods for electronic structure, implemented in sophisticated computer codes and married to ever-more powerful computing platforms, have become invaluable in chemistry and materials science. The maturing and consolidation of quantum chemistry codes since the 1980s, based upon explicitly correlated electronic wave functions, has made them a staple of modern molecular chemistry. Here, the impact of first principles electronic structure in physics and materials science had lagged owing to the extra formal and computational demands of bulk calculations.

The journey from forensic to predictive materials science using density functional theory

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

Schultz, Peter A.

Approximate methods for electronic structure, implemented in sophisticated computer codes and married to ever-more powerful computing platforms, have become invaluable in chemistry and materials science. The maturing and consolidation of quantum chemistry codes since the 1980s, based upon explicitly correlated electronic wave functions, has made them a staple of modern molecular chemistry. Here, the impact of first principles electronic structure in physics and materials science had lagged owing to the extra formal and computational demands of bulk calculations.

Electron-pair-production cross section in the tip region of the positron spectrum

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

Sud, K.K.; Sharma, D.K.

1984-11-01

The radial integrals for electron-pair production in a point Coulomb potential have been expressed by Sud, Sharma, and Sud in terms of the matrix generalization of the GAMMA function. Two new partial differential equations in photon energy satisfied by the matrix GAMMA function are obtained. We have obtained, on integrating the partial differential equations, accurate radial integrals as a function of photon energy for the pair production by intermediate-energy photons. The cross section in the tip region of the spectrum are calculated for photons of energy 5.0 to 10.0 MeV for /sup 92/U. The new technique results in extensive savingmore » in computer time as the basic radial integrals in terms of the hypergeometric function F/sub 2/ are computed at one photon energy for each pair of partial waves. The results of our calculations are compared with plane-wave Born-approximation results and with the calculations of Dugne and of Deck, Moroi, and Alling.« less

Electronic and optical properties of graphene-like InAs: An ab initio study

NASA Astrophysics Data System (ADS)

Sohrabi, Leila; Boochani, Arash; Ali Sebt, S.; Mohammad Elahi, S.

2018-03-01

The present work initially investigates structural, optical, and electronic properties of graphene-like InAs by using the full potential linear augmented plane wave method in the framework of density functional theory and is then compared with the bulk Indium Arsenide in the wurtzite phase. The lattice parameters are optimized with GGA-PBE and LDA approximations for both 2D- and 3D-InAs. In order to study the electronic properties of graphene-like InAs and bulk InAs in the wurtzite phase, the band gap is calculated by GGA-PBG and GGA-EV approximations. Moreover, optical parameters of graphene-like InAs and bulk InAs such as the real and imaginary parts of dielectric function, electron energy loss function, refractivity, extinction and absorption coefficients, and optical conductivity are investigated. Plasmonic frequencies of 2D- and 3D-InAs are also calculated by using maximum electron energy loss function and the roots of the real part of the dielectric function.

Structural, electronic, elastic and thermodynamic properties of Li2ZrO3: A comprehensive study using DFT formalism

NASA Astrophysics Data System (ADS)

Chattaraj, D.

2017-12-01

Lithium zirconate is considered to be potential tritium breeder material for fusion reactors. Here I report a comprehensive study on structural, electronic, elastic, and thermodynamic properties of Li2ZrO3 using plane wave based density functional theory. While the electron-ion interaction term has been described by projected-augmented wave method, the exchange-correlation energy was taken care of through generalized gradient approximation scheme. The optimized lattice and internal parameters of Li2ZrO3 unit cell agree well within ±1-2% from the experimental values. From the electronic structure analysis it is seen that the Fermi energy has significant contribution from the 2s, 2p and 4d orbitals of Li, O and Zr atoms, respectively. Elastic property calculation of Li2ZrO3 showed mechanical stability and anisotropy at ambient pressure. The formation energy (ΔfH) of Li2ZrO3 at 0 K, after zero point energy correction, has been estimated to be -1550 kJ/mol. The temperature dependent thermodynamic functions of Li2ZrO3 have also been calculated from the Debye-Grüneisen quasi-harmonic approximation and reported here.

Approximate Quantum Dynamics using Ab Initio Classical Separable Potentials: Spectroscopic Applications.

PubMed

Hirshberg, Barak; Sagiv, Lior; Gerber, R Benny

2017-03-14

Algorithms for quantum molecular dynamics simulations that directly use ab initio methods have many potential applications. In this article, the ab initio classical separable potentials (AICSP) method is proposed as the basis for approximate algorithms of this type. The AICSP method assumes separability of the total time-dependent wave function of the nuclei and employs mean-field potentials that govern the dynamics of each degree of freedom. In the proposed approach, the mean-field potentials are determined by classical ab initio molecular dynamics simulations. The nuclear wave function can thus be propagated in time using the effective potentials generated "on the fly". As a test of the method for realistic systems, calculations of the stationary anharmonic frequencies of hydrogen stretching modes were carried out for several polyatomic systems, including three amino acids and the guanine-cytosine pair of nucleobases. Good agreement with experiments was found. The method scales very favorably with the number of vibrational modes and should be applicable for very large molecules, e.g., peptides. The method should also be applicable for properties such as vibrational line widths and line shapes. Work in these directions is underway.

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

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

McKechnie, Scott; Booth, George H.; Cohen, Aron J.

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 (HF), second-order Møller-Plesset perturbation theory (MP2) 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 ionizationmore » energies obtained from total energy diff 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.« less

The best of both Reps—Diabatized Gaussians on adiabatic surfaces

NASA Astrophysics Data System (ADS)

Meek, Garrett A.; Levine, Benjamin G.

2016-11-01

When simulating nonadiabatic molecular dynamics, choosing an electronic representation requires consideration of well-known trade-offs. The uniqueness and spatially local couplings of the adiabatic representation come at the expense of an electronic wave function that changes discontinuously with nuclear motion and associated singularities in the nonadiabatic coupling matrix elements. The quasi-diabatic representation offers a smoothly varying wave function and finite couplings, but identification of a globally well-behaved quasi-diabatic representation is a system-specific challenge. In this work, we introduce the diabatized Gaussians on adiabatic surfaces (DGAS) approximation, a variant of the ab initio multiple spawning (AIMS) method that preserves the advantages of both electronic representations while avoiding their respective pitfalls. The DGAS wave function is expanded in a basis of vibronic functions that are continuous in both electronic and nuclear coordinates, but potentially discontinuous in time. Because the time-dependent Schrödinger equation contains only first-order derivatives with respect to time, singularities in the second-derivative nonadiabatic coupling terms (i.e., diagonal Born-Oppenheimer correction; DBOC) at conical intersections are rigorously absent, though singular time-derivative couplings remain. Interpolation of the electronic wave function allows the accurate prediction of population transfer probabilities even in the presence of the remaining singularities. We compare DGAS calculations of the dynamics of photoexcited ethene to AIMS calculations performed in the adiabatic representation, including the DBOC. The 28 fs excited state lifetime observed in DGAS simulations is considerably shorter than the 50 fs lifetime observed in the adiabatic simulations. The slower decay in the adiabatic representation is attributable to the large, repulsive DBOC in the neighborhood of conical intersections. These repulsive DBOC terms are artifacts of the discontinuities in the individual adiabatic vibronic basis functions and therefore cannot reflect the behavior of the exact molecular wave function, which must be continuous.

Control of electromagnetic edge effects in electrically-small rectangular plasma reactors

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

Trampel, Christopher P.; Stieler, Daniel S.; PowerFilm, Inc., 2337 230th Street, Ames, Iowa 50014

Electromagnetic fields supported by rectangular reactors for plasma enhanced chemical vapor deposition are studied theoretically. Expressions for the fields in an electrically-small rectangular reactor with plasma in the chamber are derived. Modal field decompositions are employed under the homogeneous plasma slab approximation. The amplitude of each mode is determined analytically. It is shown that the field can be represented by the standing wave, evanescent waves tied to the edges, and an evanescent wave tied to the corners of the reactor. The impact of boundary conditions at the plasma edge on nonuniformity is quantified. Uniformity may be improved by placing amore » lossy magnetic layer on the reactor sidewalls. It is demonstrated that nonuniformity is a decreasing function of layer thickness.« less

Nonlocal Symmetries, Conservation Laws and Interaction Solutions of the Generalised Dispersive Modified Benjamin-Bona-Mahony Equation

NASA Astrophysics Data System (ADS)

Yan, Xue-Wei; Tian, Shou-Fu; Dong, Min-Jie; Wang, Xiu-Bin; Zhang, Tian-Tian

2018-05-01

We consider the generalised dispersive modified Benjamin-Bona-Mahony equation, which describes an approximation status for long surface wave existed in the non-linear dispersive media. By employing the truncated Painlevé expansion method, we derive its non-local symmetry and Bäcklund transformation. The non-local symmetry is localised by a new variable, which provides the corresponding non-local symmetry group and similarity reductions. Moreover, a direct method can be provided to construct a kind of finite symmetry transformation via the classic Lie point symmetry of the normal prolonged system. Finally, we find that the equation is a consistent Riccati expansion solvable system. With the help of the Jacobi elliptic function, we get its interaction solutions between solitary waves and cnoidal periodic waves.

Multiplane wave imaging increases signal-to-noise ratio in ultrafast ultrasound imaging.

PubMed

Tiran, Elodie; Deffieux, Thomas; Correia, Mafalda; Maresca, David; Osmanski, Bruno-Felix; Sieu, Lim-Anna; Bergel, Antoine; Cohen, Ivan; Pernot, Mathieu; Tanter, Mickael

2015-11-07

Ultrafast imaging using plane or diverging waves has recently enabled new ultrasound imaging modes with improved sensitivity and very high frame rates. Some of these new imaging modalities include shear wave elastography, ultrafast Doppler, ultrafast contrast-enhanced imaging and functional ultrasound imaging. Even though ultrafast imaging already encounters clinical success, increasing even more its penetration depth and signal-to-noise ratio for dedicated applications would be valuable. Ultrafast imaging relies on the coherent compounding of backscattered echoes resulting from successive tilted plane waves emissions; this produces high-resolution ultrasound images with a trade-off between final frame rate, contrast and resolution. In this work, we introduce multiplane wave imaging, a new method that strongly improves ultrafast images signal-to-noise ratio by virtually increasing the emission signal amplitude without compromising the frame rate. This method relies on the successive transmissions of multiple plane waves with differently coded amplitudes and emission angles in a single transmit event. Data from each single plane wave of increased amplitude can then be obtained, by recombining the received data of successive events with the proper coefficients. The benefits of multiplane wave for B-mode, shear wave elastography and ultrafast Doppler imaging are experimentally demonstrated. Multiplane wave with 4 plane waves emissions yields a 5.8  ±  0.5 dB increase in signal-to-noise ratio and approximately 10 mm in penetration in a calibrated ultrasound phantom (0.7 d MHz(-1) cm(-1)). In shear wave elastography, the same multiplane wave configuration yields a 2.07  ±  0.05 fold reduction of the particle velocity standard deviation and a two-fold reduction of the shear wave velocity maps standard deviation. In functional ultrasound imaging, the mapping of cerebral blood volume results in a 3 to 6 dB increase of the contrast-to-noise ratio in deep structures of the rodent brain.

Metastable Bound States of Two-Dimensional Magnetoexcitons in the Lowest Landau Levels Approximation

NASA Astrophysics Data System (ADS)

Moskalenko, S. A.; Khadzhi, P. I.; Podlesny, I. V.; Dumanov, E. V.; Liberman, M. A.; Zubac, I. A.

2017-12-01

The possible existence of the two-dimensional bimagnetoexcitons and metastable bound states formed by two magnetoexcitons with opposite in-plane wave vectors k and -k has been studied. Magnetoexcitons taking part in the formation of molecules look as two electric dipoles with the arms oriented in-plane perpendicular to the respective wave vectors and with the length of the arms d=k(l_0)^2, where l_0 is the magnetic length. Two antiparallel dipoles moving with equal, yet antiparallel, wave vectors have the possibility of moving with equal probability in any direction of the plane, which is determined by the trial wave function of relative motion φ_n(|k|), depending on modulus k. The magnetoexcitons are composed of electrons and holes situated on the lowest Landau levels with the cyclotron energies greater than the binding energy of the 2D Wannier-Mott exciton. The description has been made in Landau gauge. The spin states of two electrons have been chosen in the form of antisymmetric or symmetric combinations with parameter η=+/-1. The effective spins of two heavy holes have been combined in the same resultant spinor states as the spin of the electrons. Because the projections of the both spinor states with η=+/-1 are equal to zero, the influence of the Zeeman splitting effect vanishes. In the case of trial wave function, the maximal density of the magnetoexcitons in the momentum space is concentrated on the in-plane ring. In the approximation of the lowest Landau levels, when the influence of the excited Landau levels is neglected, stable bound states of bimagnetoexcitons do not exist for both spin orientations. Instead, in the case of α=0.5 and η=1, a deep metastable bound state with the activation barrier comparable with two magnetoexciton ionization potentials 2I_l has been revealed. In the case of η=-1 and α=3.4, only a shallow metastable bound state can appear.

Proceedings of the International Conference "Quantum Optics IV" Jaszowiec, Poland, June 17-24, 1997. Volume 93, Number 1

DTIC Science & Technology

1998-01-01

and creation operators of the radiation mode of frequency win. The interaction (in the rotating wave approximation ) is described by Am =• x10)(1llat...based on a series of approx- imations [such as the rotating wave approximation (RWA) and the "pole" approxi- mation (PA)] validity of which is...possibly, the oscillating dependencies ti(eo) and r(eo) arise when and because one does not use the rotating - wave and pole approximations inherently present

Electromagnetic Ion Cyclotron Waves in the Helium Branch Induced by Multiple Electromagnetic Ion Cyclotron Triggered Emissions

NASA Astrophysics Data System (ADS)

Shoji, M.; Omura, Y.; Grison, B.; Pickett, J. S.; Dandouras, I. S.; Engebretson, M. J.

2011-12-01

Electromagnetic ion cyclotron (EMIC) triggered emissions with rising tones between the H+ and He+ cyclotron frequencies were found in the inner magnetosphere by the recent Cluster observations. Another type of EMIC wave with a constant frequency is occasionally observed below the He+ cyclotron frequency after the multiple EMIC triggered emissions. We performed a self-consistent hybrid simulation with a one-dimensional cylindrical magnetic flux model approximating the dipole magnetic field of the Earth's inner magnetosphere. In the presence of energetic protons with a sufficient density and temperature anisotropy, multiple EMIC triggered emissions are reproduced due to the nonlinear wave growth mechanism of rising-tone chorus emissions, and a constant frequency wave in the He+ EMIC branch is subsequently generated. Through interaction with the multiple EMIC rising-tone emissions, the velocity distribution function of the energetic protons is strongly modified. Because of the pitch angle scattering of the protons, the gradient of the distribution in velocity phase space is enhanced along the diffusion curve of the He+ branch wave, resulting in the linear growth of the EMIC wave in the He+ branch.

Electromagnetic ion cyclotron waves in the helium branch induced by multiple electromagnetic ion cyclotron triggered emissions

NASA Astrophysics Data System (ADS)

Shoji, Masafumi; Omura, Yoshiharu; Grison, Benjamin; Pickett, Jolene; Dandouras, Iannis; Engebretson, Mark

2011-09-01

Electromagnetic ion cyclotron (EMIC) triggered emissions with rising tones between the H+ and He+ cyclotron frequencies were found in the inner magnetosphere by the recent Cluster observations. Another type of EMIC wave with a constant frequency is occasionally observed below the He+ cyclotron frequency after the multiple EMIC triggered emissions. We performed a self-consistent hybrid simulation with a one-dimensional cylindrical magnetic flux model approximating the dipole magnetic field of the Earth's inner magnetosphere. In the presence of energetic protons with a sufficient density and temperature anisotropy, multiple EMIC triggered emissions are reproduced due to the nonlinear wave growth mechanism of rising-tone chorus emissions, and a constant frequency wave in the He+ EMIC branch is subsequently generated. Through interaction with the multiple EMIC rising-tone emissions, the velocity distribution function of the energetic protons is strongly modified. Because of the pitch angle scattering of the protons, the gradient of the distribution in velocity phase space is enhanced along the diffusion curve of the He+ branch wave, resulting in the linear growth of the EMIC wave in the He+ branch.

The D-dimensional non-relativistic particle in the Scarf Trigonometry plus Non-Central Rosen-Morse Potentials

NASA Astrophysics Data System (ADS)

Deta, U. A.; Lestari, N. A.; Yantidewi, M.; Suparmi, A.; Cari, C.

2018-03-01

The D-Dimensional Non-Relativistic Particle Properties in the Scarf Trigonometry plus Non-Central Rosen-Morse Potentials was investigated using an analytical method. The bound state energy is given approximately in the closed form. The approximate wave function for arbitrary l-state in D-dimensions are expressed in the form of generalised Jacobi Polynomials. The energy spectra of the particle are increased when the dimensions are higher. The relationship between the orbital number in each dimension is recursive. The special case in 3 dimensions is given to the ground state.

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

NASA Astrophysics Data System (ADS)

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

2018-04-01

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

Approximate arbitrary κ-state solutions of Dirac equation with Schiöberg and Manning-Rosen potentials within the coulomb-like Yukawa-like and generalized tensor interactions

NASA Astrophysics Data System (ADS)

Ikot, Akpan N.; Hassanabadi, Hassan; Obong, Hillary Patrick; Mehraban, H.; Yazarloo, Bentol Hoda

2015-07-01

The effects of Coulomb-like tensor (CLT), Yukawa-like tensor (YLT) and generalized tensor (GLT) interactions are investigated in the Dirac theory with Schiöberg and Manning-Rosen potentials within the framework of spin and pseudospin symmetries using the Nikiforov-Uvarov method. The bound state energy spectra and the radial wave functions have been approximately obtained in the case of spin and pseudospin symmetries. We have also reported some numerical results and figures to show the effects these tensor interactions.

Density functional theory of electron transfer beyond the Born-Oppenheimer approximation: Case study of LiF

NASA Astrophysics Data System (ADS)

Li, Chen; Requist, Ryan; Gross, E. K. U.

2018-02-01

We perform model calculations for a stretched LiF molecule, demonstrating that nonadiabatic charge transfer effects can be accurately and seamlessly described within a density functional framework. In alkali halides like LiF, there is an abrupt change in the ground state electronic distribution due to an electron transfer at a critical bond length R = Rc, where an avoided crossing of the lowest adiabatic potential energy surfaces calls the validity of the Born-Oppenheimer approximation into doubt. Modeling the R-dependent electronic structure of LiF within a two-site Hubbard model, we find that nonadiabatic electron-nuclear coupling produces a sizable elongation of the critical Rc by 0.5 bohr. This effect is very accurately captured by a simple and rigorously derived correction, with an M-1 prefactor, to the exchange-correlation potential in density functional theory, M = reduced nuclear mass. Since this nonadiabatic term depends on gradients of the nuclear wave function and conditional electronic density, ∇Rχ(R) and ∇Rn(r, R), it couples the Kohn-Sham equations at neighboring R points. Motivated by an observed localization of nonadiabatic effects in nuclear configuration space, we propose a local conditional density approximation—an approximation that reduces the search for nonadiabatic density functionals to the search for a single function y(n).

Variational approach to studying solitary waves in the nonlinear Schrödinger equation with complex potentials

DOE PAGES

Mertens, Franz G.; Cooper, Fred; Arevalo, Edward; ...

2016-09-15

Here in this paper, we discuss the behavior of solitary wave solutions of the nonlinear Schrödinger equation (NLSE) as they interact with complex potentials, using a four-parameter variational approximation based on a dissipation functional formulation of the dynamics. We concentrate on spatially periodic potentials with the periods of the real and imaginary part being either the same or different. Our results for the time evolution of the collective coordinates of our variational ansatz are in good agreement with direct numerical simulation of the NLSE. We compare our method with a collective coordinate approach of Kominis and give examples where themore » two methods give qualitatively different answers. In our variational approach, we are able to give analytic results for the small oscillation frequency of the solitary wave oscillating parameters which agree with the numerical solution of the collective coordinate equations. We also verify that instabilities set in when the slope dp(t)/dv(t) becomes negative when plotted parametrically as a function of time, where p(t) is the momentum of the solitary wave and v(t) the velocity.« less

Variational approach to studying solitary waves in the nonlinear Schrödinger equation with complex potentials

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

Mertens, Franz G.; Cooper, Fred; Arevalo, Edward

Here in this paper, we discuss the behavior of solitary wave solutions of the nonlinear Schrödinger equation (NLSE) as they interact with complex potentials, using a four-parameter variational approximation based on a dissipation functional formulation of the dynamics. We concentrate on spatially periodic potentials with the periods of the real and imaginary part being either the same or different. Our results for the time evolution of the collective coordinates of our variational ansatz are in good agreement with direct numerical simulation of the NLSE. We compare our method with a collective coordinate approach of Kominis and give examples where themore » two methods give qualitatively different answers. In our variational approach, we are able to give analytic results for the small oscillation frequency of the solitary wave oscillating parameters which agree with the numerical solution of the collective coordinate equations. We also verify that instabilities set in when the slope dp(t)/dv(t) becomes negative when plotted parametrically as a function of time, where p(t) is the momentum of the solitary wave and v(t) the velocity.« less

Wavespace-Based Coherent Deconvolution

NASA Technical Reports Server (NTRS)

Bahr, Christopher J.; Cattafesta, Louis N., III

2012-01-01

Array deconvolution is commonly used in aeroacoustic analysis to remove the influence of a microphone array's point spread function from a conventional beamforming map. Unfortunately, the majority of deconvolution algorithms assume that the acoustic sources in a measurement are incoherent, which can be problematic for some aeroacoustic phenomena with coherent, spatially-distributed characteristics. While several algorithms have been proposed to handle coherent sources, some are computationally intractable for many problems while others require restrictive assumptions about the source field. Newer generalized inverse techniques hold promise, but are still under investigation for general use. An alternate coherent deconvolution method is proposed based on a wavespace transformation of the array data. Wavespace analysis offers advantages over curved-wave array processing, such as providing an explicit shift-invariance in the convolution of the array sampling function with the acoustic wave field. However, usage of the wavespace transformation assumes the acoustic wave field is accurately approximated as a superposition of plane wave fields, regardless of true wavefront curvature. The wavespace technique leverages Fourier transforms to quickly evaluate a shift-invariant convolution. The method is derived for and applied to ideal incoherent and coherent plane wave fields to demonstrate its ability to determine magnitude and relative phase of multiple coherent sources. Multi-scale processing is explored as a means of accelerating solution convergence. A case with a spherical wave front is evaluated. Finally, a trailing edge noise experiment case is considered. Results show the method successfully deconvolves incoherent, partially-coherent, and coherent plane wave fields to a degree necessary for quantitative evaluation. Curved wave front cases warrant further investigation. A potential extension to nearfield beamforming is proposed.

Aeroacoustic directivity via wave-packet analysis of mean or base flows

NASA Astrophysics Data System (ADS)

Edstrand, Adam; Schmid, Peter; Cattafesta, Louis

2017-11-01

Noise pollution is an ever-increasing problem in society, and knowledge of the directivity patterns of the sound radiation is required for prediction and control. Directivity is frequently determined through costly numerical simulations of the flow field combined with an acoustic analogy. We introduce a new computationally efficient method of finding directivity for a given mean or base flow field using wave-packet analysis (Trefethen, PRSA 2005). Wave-packet analysis approximates the eigenvalue spectrum with spectral accuracy by modeling the eigenfunctions as wave packets. With the wave packets determined, we then follow the method of Obrist (JFM, 2009), which uses Lighthill's acoustic analogy to determine the far-field sound radiation and directivity of wave-packet modes. We apply this method to a canonical jet flow (Gudmundsson and Colonius, JFM 2011) and determine the directivity of potentially unstable wave packets. Furthermore, we generalize the method to consider a three-dimensional flow field of a trailing vortex wake. In summary, we approximate the disturbances as wave packets and extract the directivity from the wave-packet approximation in a fraction of the time of standard aeroacoustic solvers. ONR Grant N00014-15-1-2403.

A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory.

PubMed

Saitow, Masaaki; Becker, Ute; Riplinger, Christoph; Valeev, Edward F; Neese, Frank

2017-04-28

The Coupled-Cluster expansion, truncated after single and double excitations (CCSD), provides accurate and reliable molecular electronic wave functions and energies for many molecular systems around their equilibrium geometries. However, the high computational cost, which is well-known to scale as O(N 6 ) with system size N, has limited its practical application to small systems consisting of not more than approximately 20-30 atoms. To overcome these limitations, low-order scaling approximations to CCSD have been intensively investigated over the past few years. In our previous work, we have shown that by combining the pair natural orbital (PNO) approach and the concept of orbital domains it is possible to achieve fully linear scaling CC implementations (DLPNO-CCSD and DLPNO-CCSD(T)) that recover around 99.9% of the total correlation energy [C. Riplinger et al., J. Chem. Phys. 144, 024109 (2016)]. The production level implementations of the DLPNO-CCSD and DLPNO-CCSD(T) methods were shown to be applicable to realistic systems composed of a few hundred atoms in a routine, black-box fashion on relatively modest hardware. In 2011, a reduced-scaling CCSD approach for high-spin open-shell unrestricted Hartree-Fock reference wave functions was proposed (UHF-LPNO-CCSD) [A. Hansen et al., J. Chem. Phys. 135, 214102 (2011)]. After a few years of experience with this method, a few shortcomings of UHF-LPNO-CCSD were noticed that required a redesign of the method, which is the subject of this paper. To this end, we employ the high-spin open-shell variant of the N-electron valence perturbation theory formalism to define the initial guess wave function, and consequently also the open-shell PNOs. The new PNO ansatz properly converges to the closed-shell limit since all truncations and approximations have been made in strict analogy to the closed-shell case. Furthermore, given the fact that the formalism uses a single set of orbitals, only a single PNO integral transformation is necessary, which offers large computational savings. We show that, with the default PNO truncation parameters, approximately 99.9% of the total CCSD correlation energy is recovered for open-shell species, which is comparable to the performance of the method for closed-shells. UHF-DLPNO-CCSD shows a linear scaling behavior for closed-shell systems, while linear to quadratic scaling is obtained for open-shell systems. The largest systems we have considered contain more than 500 atoms and feature more than 10 000 basis functions with a triple-ζ quality basis set.

A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory

NASA Astrophysics Data System (ADS)

Saitow, Masaaki; Becker, Ute; Riplinger, Christoph; Valeev, Edward F.; Neese, Frank

2017-04-01

The Coupled-Cluster expansion, truncated after single and double excitations (CCSD), provides accurate and reliable molecular electronic wave functions and energies for many molecular systems around their equilibrium geometries. However, the high computational cost, which is well-known to scale as O(N6) with system size N, has limited its practical application to small systems consisting of not more than approximately 20-30 atoms. To overcome these limitations, low-order scaling approximations to CCSD have been intensively investigated over the past few years. In our previous work, we have shown that by combining the pair natural orbital (PNO) approach and the concept of orbital domains it is possible to achieve fully linear scaling CC implementations (DLPNO-CCSD and DLPNO-CCSD(T)) that recover around 99.9% of the total correlation energy [C. Riplinger et al., J. Chem. Phys. 144, 024109 (2016)]. The production level implementations of the DLPNO-CCSD and DLPNO-CCSD(T) methods were shown to be applicable to realistic systems composed of a few hundred atoms in a routine, black-box fashion on relatively modest hardware. In 2011, a reduced-scaling CCSD approach for high-spin open-shell unrestricted Hartree-Fock reference wave functions was proposed (UHF-LPNO-CCSD) [A. Hansen et al., J. Chem. Phys. 135, 214102 (2011)]. After a few years of experience with this method, a few shortcomings of UHF-LPNO-CCSD were noticed that required a redesign of the method, which is the subject of this paper. To this end, we employ the high-spin open-shell variant of the N-electron valence perturbation theory formalism to define the initial guess wave function, and consequently also the open-shell PNOs. The new PNO ansatz properly converges to the closed-shell limit since all truncations and approximations have been made in strict analogy to the closed-shell case. Furthermore, given the fact that the formalism uses a single set of orbitals, only a single PNO integral transformation is necessary, which offers large computational savings. We show that, with the default PNO truncation parameters, approximately 99.9% of the total CCSD correlation energy is recovered for open-shell species, which is comparable to the performance of the method for closed-shells. UHF-DLPNO-CCSD shows a linear scaling behavior for closed-shell systems, while linear to quadratic scaling is obtained for open-shell systems. The largest systems we have considered contain more than 500 atoms and feature more than 10 000 basis functions with a triple-ζ quality basis set.

Higher Order Modulation Intersymbol Interference Caused by Traveling-wave Tube Amplifiers

NASA Technical Reports Server (NTRS)

Kory, Carol L.; Andro, Monty; Williams, W. D. (Technical Monitor)

2002-01-01

For the first time, a time-dependent, physics-based computational model has been used to provide a direct description of the effects of the traveling wave tube amplifier (TWTA) on modulated digital signals. The TWT model comprehensively takes into account the effects of frequency dependent AM/AM and AM/PM conversion; gain and phase ripple; drive-induced oscillations; harmonic generation; intermodulation products; and backward waves, Thus, signal integrity can be investigated in the presence of these sources of potential distortion as a function of the physical geometry and operating characteristics of the high power amplifier and the operational digital signal. This method promises superior predictive fidelity compared to methods using TWT models based on swept-amplitude and/or swept-frequency data. First, the TWT model using the three dimensional (3D) electromagnetic code MAFIA is presented. Then, this comprehensive model is used to investigate approximations made in conventional TWT black-box models used in communication system level simulations, To quantitatively demonstrate the effects these approximations have on digital signal performance predictions, including intersymbol interference (ISI), the MAFIA results are compared to the system level analysis tool, Signal Processing, Workstation (SPW), using high order modulation schemes including 16 and 64-QAM.

Intersymbol Interference Investigations Using a 3D Time-Dependent Traveling Wave Tube Model

NASA Technical Reports Server (NTRS)

Kory, Carol L.; Andro, Monty

2002-01-01

For the first time, a time-dependent, physics-based computational model has been used to provide a direct description of the effects of the traveling wave tube amplifier (TWTA) on modulated digital signals. The TWT model comprehensively takes into account the effects of frequency dependent AM/AM and AM/PM conversion; gain and phase ripple; drive-induced oscillations; harmonic generation; intermodulation products; and backward waves. Thus, signal integrity can be investigated in the presence of these sources of potential distortion as a function of the physical geometry and operating characteristics of the high power amplifier and the operational digital signal. This method promises superior predictive fidelity compared to methods using TWT models based on swept- amplitude and/or swept-frequency data. First, the TWT model using the three dimensional (3D) electromagnetic code MAFIA is presented. Then, this comprehensive model is used to investigate approximations made in conventional TWT black-box models used in communication system level simulations. To quantitatively demonstrate the effects these approximations have on digital signal performance predictions, including intersymbol interference (ISI), the MAFIA results are compared to the system level analysis tool, Signal Processing Workstation (SPW), using high order modulation schemes including 16 and 64-QAM.

Perturbations of the seismic reflectivity of a fluid-saturated depth-dependent poroelastic medium.

PubMed

de Barros, Louis; Dietrich, Michel

2008-03-01

Analytical formulas are derived to compute the first-order effects produced by plane inhomogeneities on the point source seismic response of a fluid-filled stratified porous medium. The derivation is achieved by a perturbation analysis of the poroelastic wave equations in the plane-wave domain using the Born approximation. This approach yields the Frechet derivatives of the P-SV- and SH-wave responses in terms of the Green's functions of the unperturbed medium. The accuracy and stability of the derived operators are checked by comparing, in the time-distance domain, differential seismograms computed from these analytical expressions with complete solutions obtained by introducing discrete perturbations into the model properties. For vertical and horizontal point forces, it is found that the Frechet derivative approach is remarkably accurate for small and localized perturbations of the medium properties which are consistent with the Born approximation requirements. Furthermore, the first-order formulation appears to be stable at all source-receiver offsets. The porosity, consolidation parameter, solid density, and mineral shear modulus emerge as the most sensitive parameters in forward and inverse modeling problems. Finally, the amplitude-versus-angle response of a thin layer shows strong coupling effects between several model parameters.

Numerical and analytic models of spontaneous frequency sweeping for energetic particle-driven Alfven eigenmodes

NASA Astrophysics Data System (ADS)

Wang, Ge; Berk, H. L.

2011-10-01

The frequency chirping signal arising from spontaneous a toroidial Alfven eigenmode (TAE) excited by energetic particles is studied for both numerical and analytic models. The time-dependent numerical model is based on the 1D Vlasov equation. We use a sophisticated tracking method to lock onto the resonant structure to enable the chirping frequency to be nearly constant in the calculation frame. The accuracy of the adiabatic approximation is tested during the simulation which justifies the appropriateness of our analytic model. The analytic model uses the adiabatic approximation which allows us to solve the wave evolution equation in frequency space. Then, the resonant interactions between energetic particles and TAE yield predictions for the chirping rate, wave frequency and amplitudes vs. time. Here, an adiabatic invariant J is defined on the separatrix of a chirping mode to determine the region of confinement of the wave trapped distribution function. We examine the asymptotic behavior of the chirping signal for its long time evolution and find agreement in essential features with the results of the simulation. Work supported by Department of Energy contract DE-FC02-08ER54988.

STEADY-STATE MODEL OF SOLAR WIND ELECTRONS REVISITED

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

Yoon, Peter H.; Kim, Sunjung; Choe, G. S., E-mail: yoonp@umd.edu

2015-10-20

In a recent paper, Kim et al. put forth a steady-state model for the solar wind electrons. The model assumed local equilibrium between the halo electrons, characterized by an intermediate energy range, and the whistler-range fluctuations. The basic wave–particle interaction is assumed to be the cyclotron resonance. Similarly, it was assumed that a dynamical steady state is established between the highly energetic superhalo electrons and high-frequency Langmuir fluctuations. Comparisons with the measured solar wind electron velocity distribution function (VDF) during quiet times were also made, and reasonable agreements were obtained. In such a model, however, only the steady-state solution for themore » Fokker–Planck type of electron particle kinetic equation was considered. The present paper complements the previous analysis by considering both the steady-state particle and wave kinetic equations. It is shown that the model halo and superhalo electron VDFs, as well as the assumed wave intensity spectra for the whistler and Langmuir fluctuations, approximately satisfy the quasi-linear wave kinetic equations in an approximate sense, thus further validating the local equilibrium model constructed in the paper by Kim et al.« less

Electromagnetic scattering by a straight thin wire

NASA Technical Reports Server (NTRS)

Shamansky, Harry T.; Dominek, Allen K.; Peters, Leon, Jr.

1989-01-01

The traveling-wave energy, which multiply diffracts on a straight thin wire, is represented as a sum of terms, each with a distinct physical meaning, that can be individually examined in the time domain. Expressions for each scattering mechanism on a straight thin wire are cast in the form of four basic electromagnetic wave concepts: diffraction, attachment, launch, and reflection. Using the basic mechanisms from P. Ya. Ufimtsev (1962), each of the scattering mechanisms is included into the total scattered field for the straight thin wire. Scattering as a function of angle and frequency is then compared to the moment-method solution. These analytic expressions are then extended to a lossy wire with a simple approximate modification using the propagation velocity on the wire as derived from the Sommerfeld wave on a straight lossy wire. Both the perfectly conducting and lossy wire solutions are compared to moment-method results, and excellent agreement is found. As is common with asymptotic solutions, when the electrical length of wire is smaller than 0.2 lambda the results lose accuracy. The expressions modified to approximate the scattering for the lossy thin wire yield excellent agreement even for lossy wires where the wire radius is on the order of skin depth.

Properties of internal solitary waves in a symmetric three-layer fluid

NASA Astrophysics Data System (ADS)

Vladykina, E. A.; Polukhina, O. E.; Kurkin, A. A.

2009-04-01

Though all the natural media have smooth density stratifications (with the exception of special cases such as sea surface, inversion layer in the atmosphere), the scales of density variations can be different, and some of them can be considered as very sharp. Therefore for the description of internal wave propagation and interaction in the ocean and atmosphere the n-layer models are often used. In these models density profile is usually approximated by a piecewise-constant function. The advantage of the layered models is the finite number of parameters and relatively simple solutions of linear and weakly nonlinear problems. Layered models are also very popular in the laboratory experiments with stratified fluid. In this study we consider symmetric, continuously stratified, smoothed three-layer fluid bounded by rigid horizontal surface and bottom. Three-layer stratification is proved to be a proper approximation of sea water density profile in some basins in the World Ocean with specific hydrological conditions. Such a medium is interesting from the point of view of internal gravity wave dynamics, because in the symmetric case it leads to disappearing of quadratic nonlinearity when described in the framework of weakly nonlinear evolutionary models, that are derived through the asymptotic expansion in small parameters of nonlinearity and dispersion. The goal of our study is to determine the properties of localized stationary internal gravity waveforms (solitary waves) in this symmetric three-layer fluid. The investigation is carried out in the framework of improved mathematical model describing the transformation of internal wave fields generated by an initial disturbance. The model is based on the program complex for the numerical simulation of the two-dimensional (vertical plane) fully nonlinear Euler equations for incompressible stratified fluid under the Boussinesq approximation. Initial disturbances of both polarities evolve into stationary, solitary-like waves of corresponding polarity, for which we found the amplitude-width, amplitude-velocity, mass-amplitude, and energy-amplitude relations. Small-amplitude impulses to a good approximation can be described by the modified Korteweg-de Vries equation, but larger waves tend to become wide, and absolute value of their amplitude is bounded by the upper limit. Authors thank prof. K.G. Lamb for the opportunity to use the program code for numerical simulations of Euler equations. The research was supported by RFBR (09-05-00447, 09-05-00204) and by President of RF (MD-3024.2008.5 for young doctors of science).

The scotopic threshold response of the dark-adapted electroretinogram of the mouse.

PubMed

Saszik, Shannon M; Robson, John G; Frishman, Laura J

2002-09-15

The most sensitive response in the dark-adapted electroretinogram (ERG), the scotopic threshold response (STR) which originates from the proximal retina, has been identified in several mammals including humans, but previously not in the mouse. The current study established the presence and assessed the nature of the mouse STR. ERGs were recorded from adult wild-type C57/BL6 mice anaesthetized with ketamine (70 mg kg(-1)) and xylazine (7 mg kg(-1)). Recordings were between DTL fibres placed under contact lenses on the two eyes. Monocular test stimuli were brief flashes (lambda(max) 462 nm; -6.1 to +1.8 log scotopic Troland seconds(sc td s)) under fully dark-adapted conditions and in the presence of steady adapting backgrounds (-3.2 to -1.7 log sc td). For the weakest test stimuli, ERGs consisted of a slow negative potential maximal approximately 200 ms after the flash, with a small positive potential preceding it. The negative wave resembled the STR of other species. As intensity was increased, the negative potential saturated but the positive potential (maximal approximately 110 ms) continued to grow as the b-wave. For stimuli that saturated the b-wave, the a-wave emerged. For stimulus strengths up to those at which the a-wave emerged, ERG amplitudes measured at fixed times after the flash (110 and 200 ms) were fitted with a model assuming an initially linear rise of response amplitude with intensity, followed by saturation of five components of declining sensitivity: a negative STR (nSTR), a positive STR (pSTR), a positive scotopic response (pSR), PII (the bipolar cell component) and PIII (the photoreceptor component). The nSTR and pSTR were approximately 3 times more sensitive than the pSR, which was approximately 7 times more sensitive than PII. The sensitive positive components dominated the b-wave up to > 5 % of its saturated amplitude. Pharmacological agents that suppress proximal retinal activity (e.g. GABA) minimized the pSTR, nSTR and pSR, essentially isolating PII which rose linearly with intensity before showing hyperbolic saturation. The nSTR, pSTR and pSR were desensitized by weaker backgrounds than those desensitizing PII. In conclusion, ERG components of proximal retinal origin that are more sensitive to test flashes and adapting backgrounds than PII provide the 'threshold' negative and positive (b-wave) responses of the mouse dark-adapted ERG. These results support the use of the mouse ERG in studies of proximal retinal function.

Method and basis set dependence of anharmonic ground state nuclear wave functions and zero-point energies: application to SSSH.

PubMed

Kolmann, Stephen J; Jordan, Meredith J T

2010-02-07

One of the largest remaining errors in thermochemical calculations is the determination of the zero-point energy (ZPE). The fully coupled, anharmonic ZPE and ground state nuclear wave function of the SSSH radical are calculated using quantum diffusion Monte Carlo on interpolated potential energy surfaces (PESs) constructed using a variety of method and basis set combinations. The ZPE of SSSH, which is approximately 29 kJ mol(-1) at the CCSD(T)/6-31G* level of theory, has a 4 kJ mol(-1) dependence on the treatment of electron correlation. The anharmonic ZPEs are consistently 0.3 kJ mol(-1) lower in energy than the harmonic ZPEs calculated at the Hartree-Fock and MP2 levels of theory, and 0.7 kJ mol(-1) lower in energy at the CCSD(T)/6-31G* level of theory. Ideally, for sub-kJ mol(-1) thermochemical accuracy, ZPEs should be calculated using correlated methods with as big a basis set as practicable. The ground state nuclear wave function of SSSH also has significant method and basis set dependence. The analysis of the nuclear wave function indicates that SSSH is localized to a single symmetry equivalent global minimum, despite having sufficient ZPE to be delocalized over both minima. As part of this work, modifications to the interpolated PES construction scheme of Collins and co-workers are presented.

Method and basis set dependence of anharmonic ground state nuclear wave functions and zero-point energies: Application to SSSH

NASA Astrophysics Data System (ADS)

Kolmann, Stephen J.; Jordan, Meredith J. T.

2010-02-01

One of the largest remaining errors in thermochemical calculations is the determination of the zero-point energy (ZPE). The fully coupled, anharmonic ZPE and ground state nuclear wave function of the SSSH radical are calculated using quantum diffusion Monte Carlo on interpolated potential energy surfaces (PESs) constructed using a variety of method and basis set combinations. The ZPE of SSSH, which is approximately 29 kJ mol-1 at the CCSD(T)/6-31G∗ level of theory, has a 4 kJ mol-1 dependence on the treatment of electron correlation. The anharmonic ZPEs are consistently 0.3 kJ mol-1 lower in energy than the harmonic ZPEs calculated at the Hartree-Fock and MP2 levels of theory, and 0.7 kJ mol-1 lower in energy at the CCSD(T)/6-31G∗ level of theory. Ideally, for sub-kJ mol-1 thermochemical accuracy, ZPEs should be calculated using correlated methods with as big a basis set as practicable. The ground state nuclear wave function of SSSH also has significant method and basis set dependence. The analysis of the nuclear wave function indicates that SSSH is localized to a single symmetry equivalent global minimum, despite having sufficient ZPE to be delocalized over both minima. As part of this work, modifications to the interpolated PES construction scheme of Collins and co-workers are presented.

Multielectron effects in the photoelectron momentum distribution of noble-gas atoms driven by visible-to-infrared-frequency laser pulses: A time-dependent density-functional-theory approach

NASA Astrophysics Data System (ADS)

Murakami, Mitsuko; Zhang, G. P.; Chu, Shih-I.

2017-05-01

We present the photoelectron momentum distributions (PMDs) of helium, neon, and argon atoms driven by a linearly polarized, visible (527-nm) or near-infrared (800-nm) laser pulse (20 optical cycles in duration) based on the time-dependent density-functional theory (TDDFT) under the local-density approximation with a self-interaction correction. A set of time-dependent Kohn-Sham equations for all electrons in an atom is numerically solved using the generalized pseudospectral method. An effect of the electron-electron interaction driven by a visible laser field is not recognizable in the helium and neon PMDs except for a reduction of the overall photoelectron yield, but there is a clear difference between the PMDs of an argon atom calculated with the frozen-core approximation and TDDFT, indicating an interference of its M -shell wave functions during the ionization. Furthermore, we find that the PMDs of degenerate p states are well separated in intensity when driven by a near-infrared laser field, so that the single-active-electron approximation can be adopted safely.

Nonlocal and Nonadiabatic Effects in the Charge-Density Response of Solids: A Time-Dependent Density-Functional Approach

NASA Astrophysics Data System (ADS)

Panholzer, Martin; Gatti, Matteo; Reining, Lucia

2018-04-01

The charge-density response of extended materials is usually dominated by the collective oscillation of electrons, the plasmons. Beyond this feature, however, intriguing many-body effects are observed. They cannot be described by one of the most widely used approaches for the calculation of dielectric functions, which is time-dependent density functional theory (TDDFT) in the adiabatic local density approximation (ALDA). Here, we propose an approximation to the TDDFT exchange-correlation kernel which is nonadiabatic and nonlocal. It is extracted from correlated calculations in the homogeneous electron gas, where we have tabulated it for a wide range of wave vectors and frequencies. A simple mean density approximation allows one to use it in inhomogeneous materials where the density varies on a scale of 1.6 rs or faster. This kernel contains effects that are completely absent in the ALDA; in particular, it correctly describes the double plasmon in the dynamic structure factor of sodium, and it shows the characteristic low-energy peak that appears in systems with low electronic density. It also leads to an overall quantitative improvement of spectra.

Nonlocal and Nonadiabatic Effects in the Charge-Density Response of Solids: A Time-Dependent Density-Functional Approach.

PubMed

Panholzer, Martin; Gatti, Matteo; Reining, Lucia

2018-04-20

The charge-density response of extended materials is usually dominated by the collective oscillation of electrons, the plasmons. Beyond this feature, however, intriguing many-body effects are observed. They cannot be described by one of the most widely used approaches for the calculation of dielectric functions, which is time-dependent density functional theory (TDDFT) in the adiabatic local density approximation (ALDA). Here, we propose an approximation to the TDDFT exchange-correlation kernel which is nonadiabatic and nonlocal. It is extracted from correlated calculations in the homogeneous electron gas, where we have tabulated it for a wide range of wave vectors and frequencies. A simple mean density approximation allows one to use it in inhomogeneous materials where the density varies on a scale of 1.6 r_{s} or faster. This kernel contains effects that are completely absent in the ALDA; in particular, it correctly describes the double plasmon in the dynamic structure factor of sodium, and it shows the characteristic low-energy peak that appears in systems with low electronic density. It also leads to an overall quantitative improvement of spectra.

Interplanetary ions during an energetic storm particle event - The distribution function from solar wind thermal energies to 1.6 MeV

NASA Technical Reports Server (NTRS)

Gosling, J. T.; Asbridge, J. R.; Bame, S. J.; Feldman, W. C.; Zwickl, R. D.; Paschmann, G.; Sckopke, N.; Hynds, R. J.

1981-01-01

An ion velocity distribution function of the postshock phase of an energetic storm particle (ESP) event is obtained from data from the ISEE 2 and ISEE 3 experiments. The distribution function is roughly isotropic in the solar wind frame from solar wind thermal energies to 1.6 MeV. The ESP event studied (8/27/78) is superposed upon a more energetic particle event which was predominantly field-aligned and which was probably of solar origin. The observations suggest that the ESP population is accelerated directly out of the solar wind thermal population or its quiescent suprathermal tail by a stochastic process associated with shock wave disturbance. The acceleration mechanism is sufficiently efficient so that approximately 1% of the solar wind population is accelerated to suprathermal energies. These suprathermal particles have an energy density of approximately 290 eV cubic centimeters.

A Study of the Errors of the Fixed-Node Approximation in Diffusion Monte Carlo

NASA Astrophysics Data System (ADS)

Rasch, Kevin M.

Quantum Monte Carlo techniques stochastically evaluate integrals to solve the many-body Schrodinger equation. QMC algorithms scale favorably in the number of particles simulated and enjoy applicability to a wide range of quantum systems. Advances in the core algorithms of the method and their implementations paired with the steady development of computational assets have carried the applicability of QMC beyond analytically treatable systems, such as the Homogeneous Electron Gas, and have extended QMC's domain to treat atoms, molecules, and solids containing as many as several hundred electrons. FN-DMC projects out the ground state of a wave function subject to constraints imposed by our ansatz to the problem. The constraints imposed by the fixed-node Approximation are poorly understood. One key step in developing any scientific theory or method is to qualify where the theory is inaccurate and to quantify how erroneous it is under these circumstances. I investigate the fixed-node errors as they evolve over changing charge density, system size, and effective core potentials. I begin by studying a simple system for which the nodes of the trial wave function can be solved almost exactly. By comparing two trial wave functions, a single determinant wave function flawed in a known way and a nearly exact wave function, I show that the fixed-node error increases when the charge density is increased. Next, I investigate a sequence of Lithium systems increasing in size from a single atom, to small molecules, up to the bulk metal form. Over these systems, FN-DMC calculations consistently recover 95% or more of the correlation energy of the system. Given this accuracy, I make a prediction for the binding energy of Li4 molecule. Last, I turn to analyzing the fixed-node error in first and second row atoms and their molecules. With the appropriate pseudo-potentials, these systems are iso-electronic, show similar geometries and states. One would expect with identical number of particles involved in the calculation, errors in the respective total energies of the two iso-electronic species would be quite similar. I observe, instead, that the first row atoms and their molecules have errors larger by twice or more in size. I identify a cause for this difference in iso-electronic species. The fixed-node errors in all of these cases are calculated by careful comparison to experimental results, showing that FN-DMC to be a robust tool for understanding quantum systems and also a method for new investigations into the nature of many-body effects.

Limits of Wave Runup and Corresponding Beach-Profile Change from Large-Scale Laboratory Data

DTIC Science & Technology

2010-01-01

A nearly vertical scarp developed after 40 min of wave action, with the upper limit of beach change identified at the toe of the dune scarp. and...change UL was found to approximately equal the vertical excursion of total wave runup, Rtw. An exception was runs where beach or dune scarps were...approximately equal the vertical excursion of total wave runup, Rtw. An exception was runs where beach or dune scarps were produced, which substantially limit the

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

DOE PAGES

Gunina, Anastasia O.; Krylov, Anna I.

2016-11-14

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

Far-infrared rotational emission by carbon monoxide

NASA Technical Reports Server (NTRS)

Mckee, C. F.; Storey, J. W. V.; Watson, D. M.; Green, S.

1981-01-01

Accurate theoretical collisional excitation rates are used to determine the emissivities of CO rotational lines 10 to the 4th power/cu cm n(H2), 100 K T 2000 K, and J 50. An approximate analytic expression for the emissitivities which is valid over most of this region is obtained. Population inversions in the lower rotational levels occur for densities n(H2) approximately 10 (to the 3rd to 5th power)/cu cm and temperatures T approximately 50 K. Interstellar shocks observed edge on are a potential source of millimeter wave CO maser emission. The CO rotational cooling function suggested by Hollenbach and McKee (1979) is verified, and accurate numerical values given. Application of these results to other linear molecules should be straightforward.

Approximating SIR-B response characteristics and estimating wave height and wavelength for ocean imagery

NASA Technical Reports Server (NTRS)

Tilley, David G.

1987-01-01

NASA Space Shuttle Challenger SIR-B ocean scenes are used to derive directional wave spectra for which speckle noise is modeled as a function of Rayleigh random phase coherence downrange and Poisson random amplitude errors inherent in the Doppler measurement of along-track position. A Fourier filter that preserves SIR-B image phase relations is used to correct the stationary and dynamic response characteristics of the remote sensor and scene correlator, as well as to subtract an estimate of the speckle noise component. A two-dimensional map of sea surface elevation is obtained after the filtered image is corrected for both random and deterministic motions.

Wave attenuation and mode dispersion in a waveguide coated with lossy dielectric material

NASA Technical Reports Server (NTRS)

Lee, C. S.; Chuang, S. L.; Lee, S. W.; Lo, Y. T.

1984-01-01

The modal attenuation constants in a cylindrical waveguide coated with a lossy dielectric material are studied as functions of frequency, dielectric constant, and thickness of the dielectric layer. A dielectric material best suited for a large attenuation is suggested. Using Kirchhoff's approximation, the field attenuation in a coated waveguide which is illuminated by a normally incident plane wave is also studied. For a circular guide which has a diameter of two wavelengths and is coated with a thin lossy dielectric layer (omega sub r = 9.1 - j2.3, thickness = 3% of the radius), a 3 dB attenuation is achieved within 16 diameters.

A Comparison of Three-Dimensional Simulations of Traveling-Wave Tube Cold-Test Characteristics Using CST MICROWAVE STUDIO and MAFIA

NASA Technical Reports Server (NTRS)

Chevalier, C. T.; Herrmann, K. A.; Kory, C. L.; Wilson, J. D.; Cross, A. W.; Williams, W. D. (Technical Monitor)

2001-01-01

Previously, it was shown that MAFIA (solutions of Maxwell's equations by the Finite Integration Algorithm), a three-dimensional simulation code, can be used to produce accurate cold-test characteristics including frequency-phase dispersion, interaction impedance, and attenuation for traveling-wave tube (TWT) slow-wave structures. In an effort to improve user-friendliness and simulation time, a model was developed to compute the cold-test parameters using the electromagnetic field simulation software package CST MICROWAVE STUDIO (MWS). Cold-test parameters were calculated for several slow-wave circuits including a ferruled coupled-cavity, a folded waveguide, and a novel finned-ladder circuit using both MWS and MAFIA. Comparisons indicate that MWS provides more accurate cold-test data with significantly reduced simulation times. Both MAFIA and MWS are based on the finite integration (FI) method; however, MWS has several advantages over MAFIA. First, it has a Windows based interface for PC operation, making it very user-friendly, whereas MAFIA is UNIX based. MWS uses a new Perfect Boundary Approximation (PBA), which increases the accuracy of the simulations by avoiding stair step approximations associated with MAFIA's representation of structures. Finally, MWS includes a Visual Basic for Applications (VBA) compatible macro language that enables the simulation process to be automated and allows for the optimization of user-defined goal functions, such as interaction impedance.

Effects of a finite outer scale on the measurement of atmospheric-turbulence statistics with a Hartmann wave-front sensor.

PubMed

Feng, Shen; Wenhan, Jiang

2002-06-10

Phase-structure and aperture-averaged slope-correlated functions with a finite outer scale are derived based on the Taylor hypothesis and a generalized spectrum, such as the von Kármán modal. The effects of the finite outer scale on measuring and determining the character of atmospheric-turbulence statistics are shown especially for an approximately 4-m class telescope and subaperture. The phase structure function and atmospheric coherent length based on the Kolmogorov model are approximations of the formalism we have derived. The analysis shows that it cannot be determined whether the deviation from the power-law parameter of Kolmogorov turbulence is caused by real variations of the spectrum or by the effect of the finite outer scale.

Spectral factorization of wavefields and wave operators

NASA Astrophysics Data System (ADS)

Rickett, James Edward

Spectral factorization is the problem of finding a minimum-phase function with a given power spectrum. Minimum phase functions have the property that they are causal with a causal (stable) inverse. In this thesis, I factor multidimensional systems into their minimum-phase components. Helical boundary conditions resolve any ambiguities over causality, allowing me to factor multi-dimensional systems with conventional one-dimensional spectral factorization algorithms. In the first part, I factor passive seismic wavefields recorded in two-dimensional spatial arrays. The result provides an estimate of the acoustic impulse response of the medium that has higher bandwidth than autocorrelation-derived estimates. Also, the function's minimum-phase nature mimics the physics of the system better than the zero-phase autocorrelation model. I demonstrate this on helioseismic data recorded by the satellite-based Michelson Doppler Imager (MDI) instrument, and shallow seismic data recorded at Long Beach, California. In the second part of this thesis, I take advantage of the stable-inverse property of minimum-phase functions to solve wave-equation partial differential equations. By factoring multi-dimensional finite-difference stencils into minimum-phase components, I can invert them efficiently, facilitating rapid implicit extrapolation without the azimuthal anisotropy that is observed with splitting approximations. The final part of this thesis describes how to calculate diagonal weighting functions that approximate the combined operation of seismic modeling and migration. These weighting functions capture the effects of irregular subsurface illumination, which can be the result of either the surface-recording geometry, or focusing and defocusing of the seismic wavefield as it propagates through the earth. Since they are diagonal, they can be easily both factored and inverted to compensate for uneven subsurface illumination in migrated images. Experimental results show that applying these weighting functions after migration leads to significantly improved estimates of seismic reflectivity.

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

NASA Technical Reports Server (NTRS)

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

1985-01-01

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

An extension of the Lighthill theory of jet noise to encompass refraction and shielding

NASA Technical Reports Server (NTRS)

Ribner, Herbert S.

1995-01-01

A formalism for jet noise prediction is derived that includes the refractive 'cone of silence' and other effects; outside the cone it approximates the simple Lighthill format. A key step is deferral of the simplifying assumption of uniform density in the dominant 'source' term. The result is conversion to a convected wave equation retaining the basic Lighthill source term. The main effect is to amend the Lighthill solution to allow for refraction by mean flow gradients, achieved via a frequency-dependent directional factor. A general formula for power spectral density emitted from unit volume is developed as the Lighthill-based value multiplied by a squared 'normalized' Green's function (the directional factor), referred to a stationary point source. The convective motion of the sources, with its powerful amplifying effect, also directional, is already accounted for in the Lighthill format: wave convection and source convection are decoupled. The normalized Green's function appears to be near unity outside the refraction dominated 'cone of silence', this validates our long term practice of using Lighthill-based approaches outside the cone, with extension inside via the Green's function. The function is obtained either experimentally (injected 'point' source) or numerically (computational aeroacoustics). Approximation by unity seems adequate except near the cone and except when there are shrouding jets: in that case the difference from unity quantifies the shielding effect. Further extension yields dipole and monopole source terms (cf. Morfey, Mani, and others) when the mean flow possesses density gradients (e.g., hot jets).

Ionospheric disturbances detected by high-resolution GPS-TEC observations after an earthquake and a tornado

NASA Astrophysics Data System (ADS)

Tsugawa, Takuya; Otsuka, Yuichi; Saito, Akinori; Ishii, Mamoru; Nishioka, Michi

Ionospheric disturbances following the 2011 Tohoku earthquake and the 2013 Moore tornado were observed by high-resolution GPS total electron content (TEC) observations using dense GPS receiver networks. After the 2011 Tohoku earthquake, concentric waves with short propagation distance propagated in the radial direction in the propagation velocity of 3,457, 783, 423 m/s for the first, second, third peak, respectively. Following these waves, concentric waves with long propagation distance appeared to propagate at the velocity of 138-288 m/s. In the vicinity of the epicenter, sudden TEC depletions and short-period oscillations with a period of approximately 4 minutes were also observed. The center of these ionospheric variations, termed the "ionospheric epicenter", corresponded to the tsunami source. Comparing to the results of a numerical simulation using non-hydrostatic compressible atmosphere-ionosphere model, the first peak of circular wave would be caused by the acoustic waves generated from the propagating Rayleigh wave. The second and third waves would be caused by atmospheric gravity waves excited in the lower ionosphere due to the acoustic wave propagations from the tsunami source. The fourth and following waves are considered to be caused by the atmospheric gravity waves induced by the wavefronts of traveling tsunami. After the EF5 tornado hit Moore, Oklahoma, USA, on 20 May 2013, clear concentric waves and short-period oscillations were observed. These concentric waves were non-dispersive waves with a horizontal wavelength of approximately 120 km and a period of approximately 13 minutes. They were observed for more than seven hours throughout North America. TEC oscillations with a period of approximately 4 minutes were also observed in the south of Moore for more than eight hours. Comparison between the GPS-TEC observations and the infrared cloud images from the GOES satellite indicates that the concentric waves and the short-period oscillations would be caused by supercell-induced atmospheric gravity waves and acoustic resonances, respectively. In this presentation, we will introduce the observational results of these ionospheric disturbances and discuss about the mechanism of concentric waves and short-period oscillations observed in both events.

Isgur-Karl model revisited

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

Galeta, Leonardo; Pirjol, Dan; Schat, Carlos

2009-12-01

We show how to match the Isgur-Karl model to the spin-flavor quark operator expansion used in the 1/N{sub c} studies of the nonstrange negative parity L=1 excited baryons. Using the transformation properties of states and interactions under the permutation group S{sub 3} we are able to express the operator coefficients as overlap integrals, without making any assumption on the spatial dependence of the quark wave functions. The general mass operator leads to parameter free mass relations and constraints on the mixing angles that are valid beyond the usual harmonic oscillator approximation. The Isgur-Karl model with harmonic oscillator wave functions providesmore » a simple counterexample that demonstrates explicitly that the alternative operator basis for the 1/N{sub c} expansion for excited baryons recently proposed by Matagne and Stancu is incomplete.« less

Sensorimotor recovery following spaceflight may be due to frequent square-wave saccadic intrusions

NASA Technical Reports Server (NTRS)

Reschke, Millard; Somers, Jeffrey T.; Leigh, R. John; Krnavek, Jody M.; Kornilova, Ludmila; Kozlovskaya, Inessa; Bloomberg, Jacob J.; Paloski, William H.

2004-01-01

Square-wave jerks (SWJs) are small, involuntary saccades that disrupt steady fixation. We report the case of an astronaut (approximately 140 d on orbit) who showed frequent SWJs, especially postflight, but who showed no impairment of vision or decrement of postflight performance. These data support the view that SWJs do not impair vision because they are paired movements, consisting of a small saccade away from the fixation position followed, within 200 ms, by a corrective saccade that brings the eye back on target. Since many returning astronauts show a decrement of dynamic visual function during postflight locomotion, it seems possible that frequent SWJs improved this astronaut's visual function by providing postsaccadic enhancement of visual fixation, which aided postflight performance. Certainly, frequent SWJs did not impair performance in this astronaut, who had no other neurological disorder.

Evaluation of a wave-vector-frequency-domain method for nonlinear wave propagation

PubMed Central

Jing, Yun; Tao, Molei; Clement, Greg T.

2011-01-01

A wave-vector-frequency-domain method is presented to describe one-directional forward or backward acoustic wave propagation in a nonlinear homogeneous medium. Starting from a frequency-domain representation of the second-order nonlinear acoustic wave equation, an implicit solution for the nonlinear term is proposed by employing the Green’s function. Its approximation, which is more suitable for numerical implementation, is used. An error study is carried out to test the efficiency of the model by comparing the results with the Fubini solution. It is shown that the error grows as the propagation distance and step-size increase. However, for the specific case tested, even at a step size as large as one wavelength, sufficient accuracy for plane-wave propagation is observed. A two-dimensional steered transducer problem is explored to verify the nonlinear acoustic field directional independence of the model. A three-dimensional single-element transducer problem is solved to verify the forward model by comparing it with an existing nonlinear wave propagation code. Finally, backward-projection behavior is examined. The sound field over a plane in an absorptive medium is backward projected to the source and compared with the initial field, where good agreement is observed. PMID:21302985

Correction of the near threshold behavior of electron collisional excitation cross-sections in the plane-wave Born approximation

DOE PAGES

Kilcrease, D. P.; Brookes, S.

2013-08-19

The modeling of NLTE plasmas requires the solution of population rate equations to determine the populations of the various atomic levels relevant to a particular problem. The equations require many cross sections for excitation, de-excitation, ionization and recombination. Additionally, a simple and computational fast way to calculate electron collisional excitation cross-sections for ions is by using the plane-wave Born approximation. This is essentially a high-energy approximation and the cross section suffers from the unphysical problem of going to zero near threshold. Various remedies for this problem have been employed with varying degrees of success. We present a correction procedure formore » the Born cross-sections that employs the Elwert–Sommerfeld factor to correct for the use of plane waves instead of Coulomb waves in an attempt to produce a cross-section similar to that from using the more time consuming Coulomb Born approximation. We compare this new approximation with other, often employed correction procedures. Furthermore, we also look at some further modifications to our Born Elwert procedure and its combination with Y.K. Kim's correction of the Coulomb Born approximation for singly charged ions that more accurately approximate convergent close coupling calculations.« less

Comparable Analysis of the Distribution Functions of Runup Heights of the 1896, 1933 and 2011 Japanese Tsunamis in the Sanriku Area

NASA Astrophysics Data System (ADS)

Choi, B. H.; Min, B. I.; Yoshinobu, T.; Kim, K. O.; Pelinovsky, E.

2012-04-01

Data from a field survey of the 2011 tsunami in the Sanriku area of Japan is presented and used to plot the distribution function of runup heights along the coast. It is shown that the distribution function can be approximated using a theoretical log-normal curve [Choi et al, 2002]. The characteristics of the distribution functions derived from the runup-heights data obtained during the 2011 event are compared with data from two previous gigantic tsunamis (1896 and 1933) that occurred in almost the same region. The number of observations during the last tsunami is very large (more than 5,247), which provides an opportunity to revise the conception of the distribution of tsunami wave heights and the relationship between statistical characteristics and number of observations suggested by Kajiura [1983]. The distribution function of the 2011 event demonstrates the sensitivity to the number of observation points (many of them cannot be considered independent measurements) and can be used to determine the characteristic scale of the coast, which corresponds to the statistical independence of observed wave heights.

Benchmarking singlet and triplet excitation energies of molecular semiconductors for singlet fission: Tuning the amount of HF exchange and adjusting local correlation to obtain accurate functionals for singlet-triplet gaps

NASA Astrophysics Data System (ADS)

Brückner, Charlotte; Engels, Bernd

2017-01-01

Vertical and adiabatic singlet and triplet excitation energies of molecular p-type semiconductors calculated with various DFT functionals and wave-function based approaches are benchmarked against MS-CASPT2/cc-pVTZ reference values. A special focus lies on the singlet-triplet gaps that are very important in the process of singlet fission. Singlet fission has the potential to boost device efficiencies of organic solar cells, but the scope of existing singlet-fission compounds is still limited. A computational prescreening of candidate molecules could enlarge it; yet it requires efficient methods accurately predicting singlet and triplet excitation energies. Different DFT formulations (Tamm-Dancoff approximation, linear response time-dependent DFT, Δ-SCF) and spin scaling schemes along with several ab initio methods (CC2, ADC(2)/MP2, CIS(D), CIS) are evaluated. While wave-function based methods yield rather reliable singlet-triplet gaps, many DFT functionals are shown to systematically underestimate triplet excitation energies. To gain insight, the impact of exact exchange and correlation is in detail addressed.

Pure quasi-P-wave calculation in transversely isotropic media using a hybrid method

NASA Astrophysics Data System (ADS)

Wu, Zedong; Liu, Hongwei; Alkhalifah, Tariq

2018-07-01

The acoustic approximation for anisotropic media is widely used in current industry imaging and inversion algorithms mainly because Pwaves constitute the majority of the energy recorded in seismic exploration. The resulting acoustic formulae tend to be simpler, resulting in more efficient implementations, and depend on fewer medium parameters. However, conventional solutions of the acoustic wave equation with higher-order derivatives suffer from shear wave artefacts. Thus, we derive a new acoustic wave equation for wave propagation in transversely isotropic (TI) media, which is based on a partially separable approximation of the dispersion relation for TI media and free of shear wave artefacts. Even though our resulting equation is not a partial differential equation, it is still a linear equation. Thus, we propose to implement this equation efficiently by combining the finite difference approximation with spectral evaluation of the space-independent parts. The resulting algorithm provides solutions without the constraint ɛ ≥ δ. Numerical tests demonstrate the effectiveness of the approach.

Local Fitting of the Kohn-Sham Density in a Gaussian and Plane Waves Scheme for Large-Scale Density Functional Theory Simulations.

PubMed

Golze, Dorothea; Iannuzzi, Marcella; Hutter, Jürg

2017-05-09

A local resolution-of-the-identity (LRI) approach is introduced in combination with the Gaussian and plane waves (GPW) scheme to enable large-scale Kohn-Sham density functional theory calculations. In GPW, the computational bottleneck is typically the description of the total charge density on real-space grids. Introducing the LRI approximation, the linear scaling of the GPW approach with respect to system size is retained, while the prefactor for the grid operations is reduced. The density fitting is an O(N) scaling process implemented by approximating the atomic pair densities by an expansion in one-center fit functions. The computational cost for the grid-based operations becomes negligible in LRIGPW. The self-consistent field iteration is up to 30 times faster for periodic systems dependent on the symmetry of the simulation cell and on the density of grid points. However, due to the overhead introduced by the local density fitting, single point calculations and complete molecular dynamics steps, including the calculation of the forces, are effectively accelerated by up to a factor of ∼10. The accuracy of LRIGPW is assessed for different systems and properties, showing that total energies, reaction energies, intramolecular and intermolecular structure parameters are well reproduced. LRIGPW yields also high quality results for extended condensed phase systems such as liquid water, ice XV, and molecular crystals.

The Extended Parabolic Equation Method and Implication of Results for Atmospheric Millimeter-Wave and Optical Propagation

NASA Technical Reports Server (NTRS)

Manning, Robert M.

2004-01-01

The extended wide-angle parabolic wave equation applied to electromagnetic wave propagation in random media is considered. A general operator equation is derived which gives the statistical moments of an electric field of a propagating wave. This expression is used to obtain the first and second order moments of the wave field and solutions are found that transcend those which incorporate the full paraxial approximation at the outset. Although these equations can be applied to any propagation scenario that satisfies the conditions of application of the extended parabolic wave equation, the example of propagation through atmospheric turbulence is used. It is shown that in the case of atmospheric wave propagation and under the Markov approximation (i.e., the -correlation of the fluctuations in the direction of propagation), the usual parabolic equation in the paraxial approximation is accurate even at millimeter wavelengths. The methodology developed here can be applied to any qualifying situation involving random propagation through turbid or plasma environments that can be represented by a spectral density of permittivity fluctuations.

Strong shock waves and nonequilibrium response in a one-dimensional gas: a Boltzmann equation approach.

PubMed

Hurtado, Pablo I

2005-10-01

We investigate the nonequilibrium behavior of a one-dimensional binary fluid on the basis of Boltzmann equation, using an infinitely strong shock wave as probe. Density, velocity, and temperature profiles are obtained as a function of the mixture mass ratio mu. We show that temperature overshoots near the shock layer, and that heavy particles are denser, slower, and cooler than light particles in the strong nonequilibrium region around the shock. The shock width omega(mu), which characterizes the size of this region, decreases as omega(mu) approximately mu(1/3) for mu-->0. In this limit, two very different length scales control the fluid structure, with heavy particles equilibrating much faster than light ones. Hydrodynamic fields relax exponentially toward equilibrium: phi(chi) approximately exp[-chi/lambda]. The scale separation is also apparent here, with two typical scales, lambda1 and lambda2, such that lambda1 approximately mu(1/2 as mu-->0, while lambda2, which is the slow scale controlling the fluid's asymptotic relaxation, increases to a constant value in this limit. These results are discussed in light of recent numerical studies on the nonequilibrium behavior of similar one-dimensional binary fluids.

Time reversal for photoacoustic tomography based on the wave equation of Nachman, Smith, and Waag

NASA Astrophysics Data System (ADS)

Kowar, Richard

2014-02-01

One goal of photoacoustic tomography (PAT) is to estimate an initial pressure function φ from pressure data measured at a boundary surrounding the object of interest. This paper is concerned with a time reversal method for PAT that is based on the dissipative wave equation of Nachman, Smith, and Waag [J. Acoust. Soc. Am. 88, 1584 (1990), 10.1121/1.400317]. This equation is a correction of the thermoviscous wave equation such that its solution has a finite wave front speed and, in contrast, it can model several relaxation processes. In this sense, it is more accurate than the thermoviscous wave equation. For simplicity, we focus on the case of one relaxation process. We derive an exact formula for the time reversal image I, which depends on the relaxation time τ1 and the compressibility κ1 of the dissipative medium, and show I (τ1,κ1)→φ for κ1→0. This implies that I =φ holds in the dissipation-free case and that I is similar to φ for sufficiently small compressibility κ1. Moreover, we show for tissue similar to water that the small wave number approximation I0 of the time reversal image satisfies I0=η0*xφ with accent="true">η̂0(|k|)≈const. for |k|≪1/c0τ1, where φ denotes the initial pressure function. For such tissue, our theoretical analysis and numerical simulations show that the time reversal image I is very similar to the initial pressure function φ and that a resolution of σ ≈0.036mm is feasible (for exact measurement data).

Numerical solution to generalized Burgers'-Fisher equation using Exp-function method hybridized with heuristic computation.

PubMed

Malik, Suheel Abdullah; Qureshi, Ijaz Mansoor; Amir, Muhammad; Malik, Aqdas Naveed; Haq, Ihsanul

2015-01-01

In this paper, a new heuristic scheme for the approximate solution of the generalized Burgers'-Fisher equation is proposed. The scheme is based on the hybridization of Exp-function method with nature inspired algorithm. The given nonlinear partial differential equation (NPDE) through substitution is converted into a nonlinear ordinary differential equation (NODE). The travelling wave solution is approximated by the Exp-function method with unknown parameters. The unknown parameters are estimated by transforming the NODE into an equivalent global error minimization problem by using a fitness function. The popular genetic algorithm (GA) is used to solve the minimization problem, and to achieve the unknown parameters. The proposed scheme is successfully implemented to solve the generalized Burgers'-Fisher equation. The comparison of numerical results with the exact solutions, and the solutions obtained using some traditional methods, including adomian decomposition method (ADM), homotopy perturbation method (HPM), and optimal homotopy asymptotic method (OHAM), show that the suggested scheme is fairly accurate and viable for solving such problems.

Numerical Solution to Generalized Burgers'-Fisher Equation Using Exp-Function Method Hybridized with Heuristic Computation

PubMed Central

Malik, Suheel Abdullah; Qureshi, Ijaz Mansoor; Amir, Muhammad; Malik, Aqdas Naveed; Haq, Ihsanul

2015-01-01

In this paper, a new heuristic scheme for the approximate solution of the generalized Burgers'-Fisher equation is proposed. The scheme is based on the hybridization of Exp-function method with nature inspired algorithm. The given nonlinear partial differential equation (NPDE) through substitution is converted into a nonlinear ordinary differential equation (NODE). The travelling wave solution is approximated by the Exp-function method with unknown parameters. The unknown parameters are estimated by transforming the NODE into an equivalent global error minimization problem by using a fitness function. The popular genetic algorithm (GA) is used to solve the minimization problem, and to achieve the unknown parameters. The proposed scheme is successfully implemented to solve the generalized Burgers'-Fisher equation. The comparison of numerical results with the exact solutions, and the solutions obtained using some traditional methods, including adomian decomposition method (ADM), homotopy perturbation method (HPM), and optimal homotopy asymptotic method (OHAM), show that the suggested scheme is fairly accurate and viable for solving such problems. PMID:25811858

Phase Coupling Between Spectral Components of Collapsing Langmuir Solitons in Solar Type III Radio Bursts

NASA Technical Reports Server (NTRS)

Thejappa, G.; MacDowall, R. J.; Bergamo, M.

2012-01-01

We present the high time resolution observations of one of the Langmuir wave packets obtained in the source region of a solar type III radio burst. This wave packet satisfies the threshold condition of the supersonic modulational instability, as well as the criterion of a collapsing Langmuir soliton, i.e., the spatial scale derived from its peak intensity is less than that derived from its short time scale. The spectrum of t his wave packet contains an intense spectral peak at local electron plasma frequency, f(sub pe) and relatively weaker peaks at 2f(sub pe) and 3f(sub pe). We apply the wavelet based bispectral analysis technique on this wave packet and compute the bicoherence between its spectral components. It is found that the bicoherence exhibits two peaks at (approximately f(sub pe), approximately f(sub pe)) and (approximately f(sub pe) approximately 2f(sub pe)), which strongly suggest that the spectral peak at 2f(sub pe) probably corresponds to the second harmonic radio emission, generated as a result of the merging of antiparallel propagating Langmuir waves trapped in the collapsing Langmuir soliton, and, the spectral peak at 3f(sub pe) probably corresponds to the third harmonic radio emission, generated as a result of merging of a trapped Langmuir wave and a second harmonic electromagnetic wave.

Pitch angle scattering of relativistic electrons from stationary magnetic waves: Continuous Markov process and quasilinear theory

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

Lemons, Don S.

2012-01-15

We develop a Markov process theory of charged particle scattering from stationary, transverse, magnetic waves. We examine approximations that lead to quasilinear theory, in particular the resonant diffusion approximation. We find that, when appropriate, the resonant diffusion approximation simplifies the result of the weak turbulence approximation without significant further restricting the regime of applicability. We also explore a theory generated by expanding drift and diffusion rates in terms of a presumed small correlation time. This small correlation time expansion leads to results valid for relatively small pitch angle and large wave energy density - a regime that may govern pitchmore » angle scattering of high-energy electrons into the geomagnetic loss cone.« less

The Kubo-Greenwood formula as a result of the random phase approximation for the electrons of the metal

NASA Astrophysics Data System (ADS)

Ivliev, S. V.

2017-12-01

For calculation of short laser pulse absorption in metal the imaginary part of permittivity, which is simply related to the conductivity, is required. Currently to find the static and dynamic conductivity the Kubo-Greenwood formula is most commonly used. It describes the electromagnetic energy absorption in the one-electron approach. In the present study, this formula is derived directly from the expression for the permittivity expression in the random phase approximation, which in fact is equivalent to the method of the mean field. The detailed analysis of the role of electron-electron interaction in the calculation of the matrix elements of the velocity operator is given. It is shown that in the one-electron random phase approximation the single-particle conductive electron wave functions in the field of fixed ions should be used. The possibility of considering the exchange and correlation effects by means of an amendment to a local function field is discussed.

Wave-function-based approach to quasiparticle bands: Insight into the electronic structure of c-ZnS

NASA Astrophysics Data System (ADS)

Stoyanova, A.; Hozoi, L.; Fulde, P.; Stoll, H.

2011-05-01

Ab initio wave-function-based methods are employed for the study of quasiparticle energy bands of zinc-blende ZnS, with focus on the Zn 3d “semicore” states. The relative energies of these states with respect to the top of the S 3p valence bands appear to be poorly described as compared to experimental values not only within the local density approximation (LDA), but also when many-body corrections within the GW approximation are applied to the LDA or LDA + U mean-field solutions [T. Miyake, P. Zhang, M. L. Cohen, and S. G. Louie, Phys. Rev. BPRBMDO1098-012110.1103/PhysRevB.74.245213 74, 245213 (2006)]. In the present study, we show that for the accurate description of the Zn 3d states a correlation treatment based on wave-function methods is needed. Our study rests on a local Hamiltonian approach which rigorously describes the short-range polarization and charge redistribution effects around an extra hole or electron placed into the valence respective conduction bands of semiconductors and insulators. The method also facilitates the computation of electron correlation effects beyond relaxation and polarization. The electron correlation treatment is performed on finite clusters cut off the infinite system. The formalism makes use of localized Wannier functions and embedding potentials derived explicitly from prior periodic Hartree-Fock calculations. The on-site and nearest-neighbor charge relaxation lead to corrections of several eV to the Hartree-Fock band energies and gap. Corrections due to long-range polarization are of the order of 1.0 eV. The dispersion of the Hartree-Fock bands is only slightly affected by electron correlations. We find the Zn 3d “semicore” states to lie ~9.0 eV below the top of the S 3p valence bands, in very good agreement with values from valence-band x-ray photoemission.

ULF waves in the foreshock

NASA Technical Reports Server (NTRS)

Greenstadt, E. W.; Le, G.; Strangeway, R. J.

1995-01-01

We review our current knowledge of ULF waves in planetary foreshocks. Most of this knowledge comes from observations taken within a few Earth radii of the terrestrial bow shock. Terrestrial foreshock ULF waves can be divided into three types, large amplitude low frequency waves (approximately 30-s period), upstream propagating whistlers (1-Hz waves), and 3-s waves. The 30-s waves are apparently generated by back-streaming ion beams, while the 1-Hz waves are generated at the bow shock. The source of the 3-s waves has yet to be determined. In addition to issues concerning the source of ULF waves in the foreshock, the waves present a number of challenges, both in terms of data acquisition, and comparison with theory. The various waves have different coherence scales, from approximately 100 km to approximately 1 Earth radius. Thus multi-spacecraft separation strategies must be tailored to the phenomenon of interest. From a theoretical point of view, the ULF waves are observed in a plasma in which the thermal pressure is comparable to the magnetic pressure, and the rest-frame wave frequency can be moderate fraction of the proton gyro-frequency. This requires the use of kinetic plasma wave dispersion relations, rather than multi-fluid MHD. Lastly, and perhaps most significantly, ULF waves are used to probe the ambient plasma, with inferences being drawn concerning the types of energetic ion distributions within the foreshock. However, since most of the data were acquired close to the bow shock, the properties of the more distant foreshock have to be deduced mainly through extrapolation of the near-shock results. A general understanding of the wave and plasma populations within the foreshock, their interrelation, and evolution, requires additional data from the more distant foreshock.

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.

Search for gravitational waves from binary black hole inspiral, merger, and ringdown

NASA Astrophysics Data System (ADS)

Abadie, J.; Abbott, B. P.; Abbott, R.; Abernathy, M.; Accadia, T.; Acernese, F.; Adams, C.; Adhikari, R.; Ajith, P.; Allen, B.; Allen, G. S.; Amador Ceron, E.; Amin, R. S.; Anderson, S. B.; Anderson, W. G.; Antonucci, F.; Arain, M. A.; Araya, M. C.; Aronsson, M.; Aso, Y.; Aston, S. M.; Astone, P.; Atkinson, D.; Aufmuth, P.; Aulbert, C.; Babak, S.; Baker, P.; Ballardin, G.; Ballinger, T.; Ballmer, S.; Barker, D.; Barnum, S.; Barone, F.; Barr, B.; Barriga, P.; Barsotti, L.; Barsuglia, M.; Barton, M. A.; Bartos, I.; Bassiri, R.; Bastarrika, M.; Bauchrowitz, J.; Bauer, Th. S.; Behnke, B.; Beker, M. G.; Belletoile, A.; Benacquista, M.; Bertolini, A.; Betzwieser, J.; Beveridge, N.; Beyersdorf, P. T.; Bilenko, I. A.; Billingsley, G.; Birch, J.; Birindelli, S.; Biswas, R.; Bitossi, M.; Bizouard, M. A.; Black, E.; Blackburn, J. K.; Blackburn, L.; Blair, D.; Bland, B.; Blom, M.; Boccara, C.; Bock, O.; Bodiya, T. P.; Bondarescu, R.; Bondu, F.; Bonelli, L.; Bonnand, R.; Bork, R.; Born, M.; Boschi, V.; Bose, S.; Bosi, L.; Bouhou, B.; Boyle, M.; Braccini, S.; Bradaschia, C.; Brady, P. R.; Braginsky, V. B.; Brau, J. E.; Breyer, J.; Bridges, D. O.; Brillet, A.; Brinkmann, M.; Brisson, V.; Britzger, M.; Brooks, A. F.; Brown, D. A.; Budzyński, R.; Bulik, T.; Bulten, H. J.; Buonanno, A.; Burguet-Castell, J.; Burmeister, O.; Buskulic, D.; Buy, C.; Byer, R. L.; Cadonati, L.; Cagnoli, G.; Cain, J.; Calloni, E.; Camp, J. B.; Campagna, E.; Campsie, P.; Cannizzo, J.; Cannon, K.; Canuel, B.; Cao, J.; Capano, C.; Carbognani, F.; Caride, S.; Caudill, S.; Cavaglià, M.; Cavalier, F.; Cavalieri, R.; Cella, G.; Cepeda, C.; Cesarini, E.; Chaibi, O.; Chalermsongsak, T.; Chalkley, E.; Charlton, P.; Chassande-Mottin, E.; Chelkowski, S.; Chen, Y.; Chincarini, A.; Christensen, N.; Chua, S. S. Y.; Chung, C. T. Y.; Clark, D.; Clark, J.; Clayton, J. H.; Cleva, F.; Coccia, E.; Colacino, C. N.; Colas, J.; Colla, A.; Colombini, M.; Conte, R.; Cook, D.; Corbitt, T. R.; Cornish, N.; Corsi, A.; Costa, C. A.; Coulon, J.-P.; Coward, D. M.; Coyne, D. C.; Creighton, J. D. E.; Creighton, T. D.; Cruise, A. M.; Culter, R. M.; Cumming, A.; Cunningham, L.; Cuoco, E.; Dahl, K.; Danilishin, S. L.; Dannenberg, R.; D'Antonio, S.; Danzmann, K.; Das, K.; Dattilo, V.; Daudert, B.; Davier, M.; Davies, G.; Davis, A.; Daw, E. J.; Day, R.; Dayanga, T.; Derosa, R.; Debra, D.; Debreczeni, G.; Degallaix, J.; Del Prete, M.; Dergachev, V.; de Rosa, R.; Desalvo, R.; Devanka, P.; Dhurandhar, S.; di Fiore, L.; di Lieto, A.; di Palma, I.; di Paolo Emilio, M.; di Virgilio, A.; Díaz, M.; Dietz, A.; Donovan, F.; Dooley, K. L.; Doomes, E. E.; Dorsher, S.; Douglas, E. S. D.; Drago, M.; Drever, R. W. P.; Driggers, J. C.; Dueck, J.; Dumas, J.-C.; Eberle, T.; Edgar, M.; Edwards, M.; Effler, A.; Ehrens, P.; Ely, G.; Engel, R.; Etzel, T.; Evans, M.; Evans, T.; Fafone, V.; Fairhurst, S.; Fan, Y.; Farr, B. F.; Fazi, D.; Fehrmann, H.; Feldbaum, D.; Ferrante, I.; Fidecaro, F.; Finn, L. S.; Fiori, I.; Flaminio, R.; Flanigan, M.; Flasch, K.; Foley, S.; Forrest, C.; Forsi, E.; Forte, L. A.; Fotopoulos, N.; Fournier, J.-D.; Franc, J.; Frasca, S.; Frasconi, F.; Frede, M.; Frei, M.; Frei, Z.; Freise, A.; Frey, R.; Fricke, T. T.; Friedrich, D.; Fritschel, P.; Frolov, V. V.; Fulda, P.; Fyffe, M.; Galimberti, M.; Gammaitoni, L.; Garofoli, J. A.; Garufi, F.; Gáspár, M. E.; Gemme, G.; Genin, E.; Gennai, A.; Gholami, I.; Ghosh, S.; Giaime, J. A.; Giampanis, S.; Giardina, K. D.; Giazotto, A.; Gill, C.; Goetz, E.; Goggin, L. M.; González, G.; Gorodetsky, M. L.; Goßler, S.; Gouaty, R.; Graef, C.; Granata, M.; Grant, A.; Gras, S.; Gray, C.; Greenhalgh, R. J. S.; Gretarsson, A. M.; Greverie, C.; Grosso, R.; Grote, H.; Grunewald, S.; Guidi, G. M.; Gustafson, E. K.; Gustafson, R.; Hage, B.; Hall, P.; Hallam, J. M.; Hammer, D.; Hammond, G.; Hanks, J.; Hanna, C.; Hanson, J.; Harms, J.; Harry, G. M.; Harry, I. W.; Harstad, E. D.; Haughian, K.; Hayama, K.; Hayau, J.-F.; Hayler, T.; Heefner, J.; Heitmann, H.; Hello, P.; Heng, I. S.; Heptonstall, A. W.; Hewitson, M.; Hild, S.; Hirose, E.; Hoak, D.; Hodge, K. A.; Holt, K.; Hosken, D. J.; Hough, J.; Howell, E. J.; Hoyland, D.; Huet, D.; Hughey, B.; Husa, S.; Huttner, S. H.; Huynh-Dinh, T.; Ingram, D. R.; Inta, R.; Isogai, T.; Ivanov, A.; Jaranowski, P.; Johnson, W. W.; Jones, D. I.; Jones, G.; Jones, R.; Ju, L.; Kalmus, P.; Kalogera, V.; Kandhasamy, S.; Kanner, J. B.; Katsavounidis, E.; Kawabe, K.; Kawamura, S.; Kawazoe, F.; Kells, W.; Keppel, D. G.; Khalaidovski, A.; Khalili, F. Y.; Khazanov, E. A.; Kim, H.; King, P. J.; Kinzel, D. L.; Kissel, J. S.; Klimenko, S.; Kondrashov, V.; Kopparapu, R.; Koranda, S.; Kowalska, I.; Kozak, D.; Krause, T.; Kringel, V.; Krishnamurthy, S.; Krishnan, B.; Królak, A.; Kuehn, G.; Kullman, J.; Kumar, R.; Kwee, P.; Landry, M.; Lang, M.; Lantz, B.; Lastzka, N.; Lazzarini, A.; Leaci, P.; Leong, J.; Leonor, I.; Leroy, N.; Letendre, N.; Li, J.; Li, T. G. F.; Liguori, N.; Lin, H.; Lindquist, P. E.; Lockerbie, N. A.; Lodhia, D.; Lorenzini, M.; Loriette, V.; Lormand, M.; Losurdo, G.; Lu, P.; Luan, J.; Lubiński, M.; Lucianetti, A.; Lück, H.; Lundgren, A. D.; Machenschalk, B.; Macinnis, M.; Mageswaran, M.; Mailand, K.; Majorana, E.; Mak, C.; Maksimovic, I.; Man, N.; Mandel, I.; Mandic, V.; Mantovani, M.; Marchesoni, F.; Marion, F.; Márka, S.; Márka, Z.; Maros, E.; Marque, J.; Martelli, F.; Martin, I. W.; Martin, R. M.; Marx, J. N.; Mason, K.; Masserot, A.; Matichard, F.; Matone, L.; Matzner, R. A.; Mavalvala, N.; McCarthy, R.; McClelland, D. E.; McGuire, S. C.; McIntyre, G.; McIvor, G.; McKechan, D. J. A.; Meadors, G.; Mehmet, M.; Meier, T.; Melatos, A.; Melissinos, A. C.; Mendell, G.; Menéndez, D. F.; Mercer, R. A.; Merill, L.; Meshkov, S.; Messenger, C.; Meyer, M. S.; Miao, H.; Michel, C.; Milano, L.; Miller, J.; Minenkov, Y.; Mino, Y.; Mitra, S.; Mitrofanov, V. P.; Mitselmakher, G.; Mittleman, R.; Moe, B.; Mohan, M.; Mohanty, S. D.; Mohapatra, S. R. P.; Moraru, D.; Moreau, J.; Moreno, G.; Morgado, N.; Morgia, A.; Morioka, T.; Mors, K.; Mosca, S.; Moscatelli, V.; Mossavi, K.; Mours, B.; Mow-Lowry, C. M.; Mueller, G.; Mukherjee, S.; Mullavey, A.; Müller-Ebhardt, H.; Munch, J.; Murray, P. G.; Nash, T.; Nawrodt, R.; Nelson, J.; Neri, I.; Newton, G.; Nishizawa, A.; Nocera, F.; Nolting, D.; Ochsner, E.; O'Dell, J.; Ogin, G. H.; Oldenburg, R. G.; O'Reilly, B.; O'Shaughnessy, R.; Osthelder, C.; Ottaway, D. J.; Ottens, R. S.; Overmier, H.; Owen, B. J.; Page, A.; Pagliaroli, G.; Palladino, L.; Palomba, C.; Pan, Y.; Pankow, C.; Paoletti, F.; Papa, M. A.; Pardi, S.; Pareja, M.; Parisi, M.; Pasqualetti, A.; Passaquieti, R.; Passuello, D.; Patel, P.; Pathak, D.; Pedraza, M.; Pekowsky, L.; Penn, S.; Peralta, C.; Perreca, A.; Persichetti, G.; Pichot, M.; Pickenpack, M.; Piergiovanni, F.; Pietka, M.; Pinard, L.; Pinto, I. M.; Pitkin, M.; Pletsch, H. J.; Plissi, M. V.; Poggiani, R.; Postiglione, F.; Prato, M.; Predoi, V.; Price, L. R.; Prijatelj, M.; Principe, M.; Prix, R.; Prodi, G. A.; Prokhorov, L.; Puncken, O.; Punturo, M.; Puppo, P.; Quetschke, V.; Raab, F. J.; Rabeling, D. S.; Rácz, I.; Radke, T.; Radkins, H.; Raffai, P.; Rakhmanov, M.; Rankins, B.; Rapagnani, P.; Raymond, V.; Re, V.; Reed, C. M.; Reed, T.; Regimbau, T.; Reid, S.; Reitze, D. H.; Ricci, F.; Riesen, R.; Riles, K.; Roberts, P.; Robertson, N. A.; Robinet, F.; Robinson, C.; Robinson, E. L.; Rocchi, A.; Roddy, S.; Rolland, L.; Rollins, J.; Romano, J. D.; Romano, R.; Romie, J. H.; Rosińska, D.; Röver, C.; Rowan, S.; Rüdiger, A.; Ruggi, P.; Ryan, K.; Sakata, S.; Sakosky, M.; Salemi, F.; Sammut, L.; Sancho de La Jordana, L.; Sandberg, V.; Sannibale, V.; Santamaría, L.; Santostasi, G.; Saraf, S.; Sassolas, B.; Sathyaprakash, B. S.; Sato, S.; Satterthwaite, M.; Saulson, P. R.; Savage, R.; Schilling, R.; Schnabel, R.; Schofield, R. M. S.; Schulz, B.; Schutz, B. F.; Schwinberg, P.; Scott, J.; Scott, S. M.; Searle, A. C.; Seifert, F.; Sellers, D.; Sengupta, A. S.; Sentenac, D.; Sergeev, A.; Shaddock, D. A.; Shapiro, B.; Shawhan, P.; Shoemaker, D. H.; Sibley, A.; Siemens, X.; Sigg, D.; Singer, A.; Sintes, A. M.; Skelton, G.; Slagmolen, B. J. J.; Slutsky, J.; Smith, J. R.; Smith, M. R.; Smith, N. D.; Somiya, K.; Sorazu, B.; Speirits, F. C.; Sperandio, L.; Stein, A. J.; Stein, L. C.; Steinlechner, S.; Steplewski, S.; Stochino, A.; Stone, R.; Strain, K. A.; Strigin, S.; Stroeer, A. S.; Sturani, R.; Stuver, A. L.; Summerscales, T. Z.; Sung, M.; Susmithan, S.; Sutton, P. J.; Swinkels, B.; Szokoly, G. P.; Tacca, M.; Talukder, D.; Tanner, D. B.; Tarabrin, S. P.; Taylor, J. R.; Taylor, R.; Thomas, P.; Thorne, K. A.; Thorne, K. S.; Thrane, E.; Thüring, A.; Titsler, C.; Tokmakov, K. V.; Toncelli, A.; Tonelli, M.; Torre, O.; Torres, C.; Torrie, C. I.; Tournefier, E.; Travasso, F.; Traylor, G.; Trias, M.; Tseng, K.; Turner, L.; Ugolini, D.; Urbanek, K.; Vahlbruch, H.; Vaishnav, B.; Vajente, G.; Vallisneri, M.; van den Brand, J. F. J.; van den Broeck, C.; van der Putten, S.; van der Sluys, M. V.; van Veggel, A. A.; Vass, S.; Vasuth, M.; Vaulin, R.; Vavoulidis, M.; Vecchio, A.; Vedovato, G.; Veitch, J.; Veitch, P. J.; Veltkamp, C.; Verkindt, D.; Vetrano, F.; Viceré, A.; Villar, A. E.; Vinet, J.-Y.; Vocca, H.; Vorvick, C.; Vyachanin, S. P.; Waldman, S. J.; Wallace, L.; Wanner, A.; Ward, R. L.; Was, M.; Wei, P.; Weinert, M.; Weinstein, A. J.; Weiss, R.; Wen, L.; Wen, S.; Wessels, P.; West, M.; Westphal, T.; Wette, K.; Whelan, J. T.; Whitcomb, S. E.; White, D.; Whiting, B. F.; Wilkinson, C.; Willems, P. A.; Williams, L.; Willke, B.; Winkelmann, L.; Winkler, W.; Wipf, C. C.; Wiseman, A. G.; Woan, G.; Wooley, R.; Worden, J.; Yakushin, I.; Yamamoto, H.; Yamamoto, K.; Yeaton-Massey, D.; Yoshida, S.; Yu, P.; Yvert, M.; Zanolin, M.; Zhang, L.; Zhang, Z.; Zhao, C.; Zotov, N.; Zucker, M. E.; Zweizig, J.; LIGO Scientific Collaboration; Virgo Collaboration

2011-06-01

We present the first modeled search for gravitational waves using the complete binary black-hole gravitational waveform from inspiral through the merger and ringdown for binaries with negligible component spin. We searched approximately 2 years of LIGO data, taken between November 2005 and September 2007, for systems with component masses of 1-99M⊙ and total masses of 25-100M⊙. We did not detect any plausible gravitational-wave signals but we do place upper limits on the merger rate of binary black holes as a function of the component masses in this range. We constrain the rate of mergers for 19M⊙≤m1, m2≤28M⊙ binary black-hole systems with negligible spin to be no more than 2.0Mpc-3Myr-1 at 90% confidence.

Some problems of nonlinear waves in solid propellant rocket motors

NASA Technical Reports Server (NTRS)

Culick, F. E. C.

1979-01-01

An approximate technique for analyzing nonlinear waves in solid propellant rocket motors is presented which inexpensively provides accurate results up to amplitudes of ten percent. The connection with linear stability analysis is shown. The method is extended to third order in the amplitude of wave motion in order to study nonlinear stability, or triggering. Application of the approximate method to the behavior of pulses is described.

Wave refraction diagrams for the Baltimore Canyon region of the mid-Atlantic continental shelf computed by using three bottom topography approximation techniques

NASA Technical Reports Server (NTRS)

Poole, L. R.

1976-01-01

The Langley Research Center and Virginia Institute of Marine Science wave refraction computer model was applied to the Baltimore Canyon region of the mid-Atlantic continental shelf. Wave refraction diagrams for a wide range of normally expected wave periods and directions were computed by using three bottom topography approximation techniques: quadratic least squares, cubic least squares, and constrained bicubic interpolation. Mathematical or physical interpretation of certain features appearing in the computed diagrams is discussed.

A New Algorithm with Plane Waves and Wavelets for Random Velocity Fields with Many Spatial Scales

NASA Astrophysics Data System (ADS)

Elliott, Frank W.; Majda, Andrew J.

1995-03-01

A new Monte Carlo algorithm for constructing and sampling stationary isotropic Gaussian random fields with power-law energy spectrum, infrared divergence, and fractal self-similar scaling is developed here. The theoretical basis for this algorithm involves the fact that such a random field is well approximated by a superposition of random one-dimensional plane waves involving a fixed finite number of directions. In general each one-dimensional plane wave is the sum of a random shear layer and a random acoustical wave. These one-dimensional random plane waves are then simulated by a wavelet Monte Carlo method for a single space variable developed recently by the authors. The computational results reported in this paper demonstrate remarkable low variance and economical representation of such Gaussian random fields through this new algorithm. In particular, the velocity structure function for an imcorepressible isotropic Gaussian random field in two space dimensions with the Kolmogoroff spectrum can be simulated accurately over 12 decades with only 100 realizations of the algorithm with the scaling exponent accurate to 1.1% and the constant prefactor accurate to 6%; in fact, the exponent of the velocity structure function can be computed over 12 decades within 3.3% with only 10 realizations. Furthermore, only 46,592 active computational elements are utilized in each realization to achieve these results for 12 decades of scaling behavior.

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

NASA Astrophysics Data System (ADS)

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

2017-12-01

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

Correcting wave predictions with artificial neural networks

NASA Astrophysics Data System (ADS)

Makarynskyy, O.; Makarynska, D.

2003-04-01

The predictions of wind waves with different lead times are necessary in a large scope of coastal and open ocean activities. Numerical wave models, which usually provide this information, are based on deterministic equations that do not entirely account for the complexity and uncertainty of the wave generation and dissipation processes. An attempt to improve wave parameters short-term forecasts based on artificial neural networks is reported. In recent years, artificial neural networks have been used in a number of coastal engineering applications due to their ability to approximate the nonlinear mathematical behavior without a priori knowledge of interrelations among the elements within a system. The common multilayer feed-forward networks, with a nonlinear transfer functions in the hidden layers, were developed and employed to forecast the wave characteristics over one hour intervals starting from one up to 24 hours, and to correct these predictions. Three non-overlapping data sets of wave characteristics, both from a buoy, moored roughly 60 miles west of the Aran Islands, west coast of Ireland, were used to train and validate the neural nets involved. The networks were trained with error back propagation algorithm. Time series plots and scatterplots of the wave characteristics as well as tables with statistics show an improvement of the results achieved due to the correction procedure employed.

Quantifying Diastolic Function: From E-Waves as Triangles to Physiologic Contours via the 'Geometric Method'.

PubMed

Golman, Mikhail; Padovano, William; Shmuylovich, Leonid; Kovács, Sándor J

2018-03-01

Conventional echocardiographic diastolic function (DF) assessment approximates transmitral flow velocity contours (Doppler E-waves) as triangles, with peak (E peak ), acceleration time (AT), and deceleration time (DT) as indexes. These metrics have limited value because they are unable to characterize the underlying physiology. The parametrized diastolic filling (PDF) formalism provides a physiologic, kinematic mechanism based characterization of DF by extracting chamber stiffness (k), relaxation (c), and load (x o ) from E-wave contours. We derive the mathematical relationship between the PDF parameters and E peak , AT, DT and thereby introduce the geometric method (GM) that computes the PDF parameters using E peak , AT, and DT as input. Numerical experiments validated GM by analysis of 208 E-waves from 31 datasets spanning the full range of clinical diastolic function. GM yielded indistinguishable average parameter values per subject vs. the gold-standard PDF method (k: R 2  = 0.94, c: R 2  = 0.95, x o : R 2  = 0.95, p < 0.01 all parameters). Additionally, inter-rater reliability for GM-determined parameters was excellent (k: ICC = 0.956 c: ICC = 0.944, x o : ICC = 0.993). Results indicate that E-wave symmetry (AT/DT) may comprise a new index of DF. By employing indexes (E peak , AT, DT) that are already in standard clinical use the GM capitalizes on the power of the PDF method to quantify DF in terms of physiologic chamber properties.

Shallow-water sloshing in a moving vessel with variable cross-section and wetting-drying using an extension of George's well-balanced finite volume solver

NASA Astrophysics Data System (ADS)

Alemi Ardakani, Hamid; Bridges, Thomas J.; Turner, Matthew R.

2016-06-01

A class of augmented approximate Riemann solvers due to George (2008) [12] is extended to solve the shallow-water equations in a moving vessel with variable bottom topography and variable cross-section with wetting and drying. A class of Roe-type upwind solvers for the system of balance laws is derived which respects the steady-state solutions. The numerical solutions of the new adapted augmented f-wave solvers are validated against the Roe-type solvers. The theory is extended to solve the shallow-water flows in moving vessels with arbitrary cross-section with influx-efflux boundary conditions motivated by the shallow-water sloshing in the ocean wave energy converter (WEC) proposed by Offshore Wave Energy Ltd. (OWEL) [1]. A fractional step approach is used to handle the time-dependent forcing functions. The numerical solutions are compared to an extended new Roe-type solver for the system of balance laws with a time-dependent source function. The shallow-water sloshing finite volume solver can be coupled to a Runge-Kutta integrator for the vessel motion.

Calculation of the acoustic radiation force on coated spherical shells in progressive and standing plane waves.

PubMed

Mitri, F G

2006-07-01

In this paper, analytical equations are derived for the time-averaged radiation force induced by progressive and standing acoustic waves incident on elastic spherical shells covered with a layer of viscoelastic and sound-absorbing material. The fluid surrounding the shells is considered compressible and nonviscous. The incident field is assumed to be moderate so that the scattered field from the shells is taken to linear approximation. The analytical results are illustrated by means of a numerical example in which the radiation force function curves are displayed, with particular emphasis on the coating thickness and the content of the hollow region of the shells. The fluid-loading on the radiation force function curves is analysed as well. This study attempts to generalize the various treatments of radiation force due to both progressive and standing waves on spherically-shaped structures immersed in ideal fluids. The results show that various ways can be effectively used for damping resonance peaks, such as by changing the fluid in the interior hollow region of the shells or by changing the coating thickness.

Microscopic Lagrangian description of warm plasmas. IV - Macroscopic approximation

NASA Technical Reports Server (NTRS)

Kim, H.; Crawford, F. W.

1983-01-01

The averaged-Lagrangian method is applied to linear wave propagation and nonlinear three-wave interaction in a warm magnetoplasma, in the macroscopic approximation. The microscopic Lagrangian treated by Kim and Crawford (1977) and by Galloway and Crawford (1977) is first expanded to third order in perturbation. Velocity integration is then carried out, before applying Hamilton's principle to obtain a general description of wave propagation and coupling. The results are specialized to the case of interaction between two electron plasma waves and an Alfven wave. The method is shown to be more powerful than the alternative possibility of working from the beginning with a macroscopic Lagrangian density.

Multiconfiguration Pair-Density Functional Theory.

PubMed

Li Manni, Giovanni; Carlson, Rebecca K; Luo, Sijie; Ma, Dongxia; Olsen, Jeppe; Truhlar, Donald G; Gagliardi, Laura

2014-09-09

We present a new theoretical framework, called Multiconfiguration Pair-Density Functional Theory (MC-PDFT), which combines multiconfigurational wave functions with a generalization of density functional theory (DFT). A multiconfigurational self-consistent-field (MCSCF) wave function with correct spin and space symmetry is used to compute the total electronic density, its gradient, the on-top pair density, and the kinetic and Coulomb contributions to the total electronic energy. We then use a functional of the total density, its gradient, and the on-top pair density to calculate the remaining part of the energy, which we call the on-top-density-functional energy in contrast to the exchange-correlation energy of Kohn-Sham DFT. Because the on-top pair density is an element of the two-particle density matrix, this goes beyond the Hohenberg-Kohn theorem that refers only to the one-particle density. To illustrate the theory, we obtain first approximations to the required new type of density functionals by translating conventional density functionals of the spin densities using a simple prescription, and we perform post-SCF density functional calculations using the total density, density gradient, and on-top pair density from the MCSCF calculations. Double counting of dynamic correlation or exchange does not occur because the MCSCF energy is not used. The theory is illustrated by applications to the bond energies and potential energy curves of H2, N2, F2, CaO, Cr2, and NiCl and the electronic excitation energies of Be, C, N, N(+), O, O(+), Sc(+), Mn, Co, Mo, Ru, N2, HCHO, C4H6, c-C5H6, and pyrazine. The method presented has a computational cost and scaling similar to MCSCF, but a quantitative accuracy, even with the present first approximations to the new types of density functionals, that is comparable to much more expensive multireference perturbation theory methods.

Many-body problem

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

Parry, W.E.

1973-01-01

An introduction is given to techniques used in the many-body problem, and a reference book is given for those techniques. Sevcral different formulations of the techniques, and their interrelations, are discussed, to prepare the reader for the published literature. Examples are taken mostly from the physics of solids, fluids and plasmas. Second quantization, perturbation theory, Green functions and correlation functions, examples in the use of diagrammatic perturbation theory, the equation of motion method, magnetism (the drone-fermion representation), linear response and transport processes, niany- body systems at zero temperature, the variational principle and pair-wave approximation. (UK)

Design and fabrication of integrated micro/macrostructure for 3D functional gradient systems based on additive manufacturing

NASA Astrophysics Data System (ADS)

Yin, Ming; Xie, Luofeng; Jiang, Weifeng; Yin, Guofu

2018-05-01

Functional gradient systems have important applications in many areas. Although a 2D dielectric structure that serves as the gradient index medium for controlling electromagnetic waves is well established, it may not be suitable for application in 3D case. In this paper, we present a method to realize functional gradient systems with 3D integrated micro/macrostructure. The homogenization of the structure is studied in detail by conducting band diagram analysis. The analysis shows that the effective medium approximation is valid even when periodicity is comparable to wavelength. The condition to ensure the polarization-invariant, isotropic, and frequency-independent property is investigated. The scheme for the design and fabrication of 3D systems requiring spatial material property distribution is presented. By using the vat photopolymerization process, a large overall size of macrostructure at the system level and precise fine features of microstructure at the unit cell level are realized, thus demonstrating considerable scalability of the system for wave manipulation.

Electromagnetic cyclotron-loss-cone instability associated with weakly relativistic electrons

NASA Technical Reports Server (NTRS)

Wong, H. K.; Wu, C. S.; Ke, F. J.; Schneider, R. S.; Ziebell, L. F.

1982-01-01

The amplification of fast extraordinary mode waves at frequencies very close to the electron cyclotron frequency, due to the presence of a population of energetic electrons with a loss-cone type distribution, is studied. Low-energy background electrons are included in the analysis. Two types of loss-cone distribution functions are considered, and it is found that the maximum growth rates for both distribution functions are of the same order of magnitude. When the thermal effects of the energetic electrons are included in the dispersion equation, the real frequencies of the waves are lower than those obtained by using the cold plasma approximation. This effect tends to enhance the growth rate. An idealized case including a parallel electric field such that the distribution function of the trapped energetic electrons is modified is also considered. It is assumed that the parallel electric field can remove the low-energy background electrons away from the source region of radiation. Both these effects increase the growth rate.

Temporal evolution of the Green's function reconstruction in the seismic coda

NASA Astrophysics Data System (ADS)

Clerc, V.; Roux, P.; Campillo, M.

2013-12-01

In presence of multiple scattering, the wavefield evolves towards an equipartitioned state, equivalent to ambient noise. CAMPILLO and PAUL (2003) reconstructed the surface wave part of the Green's function between three pairs of stations in Mexico. The data indicate that the time asymmetry between causal and acausal part of the Green's function is less pronounced when the correlation is performed in the later windows of the coda. These results on the correlation of diffuse waves provide another perspective on the reconstruction of Green function which is independent of the source distribution and which suggests that if the time of observation is long enough, a single source could be sufficient. The paper by ROUX et al. (2005) provides a theoretical frame for the reconstruction of the Green's function in a homogeneous middle. In a multiple scattering medium with a single source, scatterers behave as secondary sources according to the Huygens principle. Coda waves are relevant to multiple scattering, a regime which can be approximated by diffusion for long lapse times. We express the temporal evolution of the correlation function between two receivers as a function of the secondary sources. We are able to predict the effect of the persistence of the net flux of energy observed by CAMPILLO and PAUL (2003) in numerical simulations. This method is also effective in order to retrieve the scattering mean free path. We perform a partial reconstruction of the Green's function in a strongly scattering medium in numerical simulations. The prediction of the flux asymmetry allows defining the parts of the coda providing the same information as ambient noise cross correlation.

Theoretical aspects of tidal and planetary wave propagation at thermospheric heights

NASA Technical Reports Server (NTRS)

Volland, H.; Mayr, H. G.

1977-01-01

A simple semiquantitative model is presented which allows analytic solutions of tidal and planetary wave propagation at thermospheric heights. This model is based on perturbation approximation and mode separation. The effects of viscosity and heat conduction are parameterized by Rayleigh friction and Newtonian cooling. Because of this simplicity, one gains a clear physical insight into basic features of atmospheric wave propagation. In particular, we discuss the meridional structures of pressure and horizontal wind (the solutions of Laplace's equation) and their modification due to dissipative effects at thermospheric heights. Furthermore, we solve the equations governing the height structure of the wave modes and arrive at a very simple asymptotic solution valid in the upper part of the thermosphere. That 'system transfer function' of the thermosphere allows one to estimate immediately the reaction of the thermospheric wave mode parameters such as pressure, temperature, and winds to an external heat source of arbitrary temporal and spatial distribution. Finally, the diffusion effects of the minor constituents due to the global wind circulation are discussed, and some results of numerical calculations are presented.

GW/Bethe-Salpeter calculations for charged and model systems from real-space DFT

NASA Astrophysics Data System (ADS)

Strubbe, David A.

GW and Bethe-Salpeter (GW/BSE) calculations use mean-field input from density-functional theory (DFT) calculations to compute excited states of a condensed-matter system. Many parts of a GW/BSE calculation are efficiently performed in a plane-wave basis, and extensive effort has gone into optimizing and parallelizing plane-wave GW/BSE codes for large-scale computations. Most straightforwardly, plane-wave DFT can be used as a starting point, but real-space DFT is also an attractive starting point: it is systematically convergeable like plane waves, can take advantage of efficient domain parallelization for large systems, and is well suited physically for finite and especially charged systems. The flexibility of a real-space grid also allows convenient calculations on non-atomic model systems. I will discuss the interfacing of a real-space (TD)DFT code (Octopus, www.tddft.org/programs/octopus) with a plane-wave GW/BSE code (BerkeleyGW, www.berkeleygw.org), consider performance issues and accuracy, and present some applications to simple and paradigmatic systems that illuminate fundamental properties of these approximations in many-body perturbation theory.

Three-dimensional Fréchet sensitivity kernels for electromagnetic wave propagation

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

Strickland, C. E.; Johnson, T. C.; Odom, R. I.

2015-08-28

Electromagnetic imaging methods are useful tools for monitoring subsurface changes in pore-fluid content and the associated changes in electrical permittivity and conductivity. The most common method for georadar tomography uses a high frequency ray-theoretic approximation that is valid when material variations are sufficiently small relative to the wavelength of the propagating wave. Georadar methods, however, often utilize electromagnetic waves that propagate within heterogeneous media at frequencies where ray theory may not be applicable. In this paper we describe the 3-D Fréchet sensitivity kernels for EM wave propagation. Various data functional types are formulated that consider all three components of themore » electric wavefield and incorporate near-, intermediate-, and far-field contributions. We show that EM waves exhibit substantial variations for different relative source-receiver component orientations. The 3-D sensitivities also illustrate out-of-plane effects that are not captured in 2-D sensitivity kernels and can influence results obtained using 2-D inversion methods to image structures that are in reality 3-D.« less

First Test of Stochastic Growth Theory for Langmuir Waves in Earth's Foreshock

NASA Technical Reports Server (NTRS)

Cairns, Iver H.; Robinson, P. A.

1997-01-01

This paper presents the first test of whether stochastic growth theory (SGT) can explain the detailed characteristics of Langmuir-like waves in Earth's foreshock. A period with unusually constant solar wind magnetic field is analyzed. The observed distributions P(logE) of wave fields E for two intervals with relatively constant spacecraft location (DIFF) are shown to agree well with the fundamental prediction of SGT, that P(logE) is Gaussian in log E. This stochastic growth can be accounted for semi-quantitatively in terms of standard foreshock beam parameters and a model developed for interplanetary type III bursts. Averaged over the entire period with large variations in DIFF, the P(logE) distribution is a power-law with index approximately -1; this is interpreted in terms of convolution of intrinsic, spatially varying P(logE) distributions with a probability function describing ISEE's residence time at a given DIFF. Wave data from this interval thus provide good observational evidence that SGT can sometimes explain the clumping, burstiness, persistence, and highly variable fields of the foreshock Langmuir-like waves.

Hazard assessment of the Tidal Inlet landslide and potential subsequent tsunami, Glacier Bay National Park, Alaska

USGS Publications Warehouse

Wieczorek, G.F.; Geist, E.L.; Motyka, R.J.; Jakob, M.

2007-01-01

An unstable rock slump, estimated at 5 to 10????????10 6 m3, lies perched above the northern shore of Tidal Inlet in Glacier Bay National Park, Alaska. This landslide mass has the potential to rapidly move into Tidal Inlet and generate large, long-period-impulse tsunami waves. Field and photographic examination revealed that the landslide moved between 1892 and 1919 after the retreat of the Little Ice Age glaciers from Tidal Inlet in 1890. Global positioning system measurements over a 2-year period show that the perched mass is presently moving at 3-4 cm annually indicating the landslide remains unstable. Numerical simulations of landslide-generated waves suggest that in the western arm of Glacier Bay, wave amplitudes would be greatest near the mouth of Tidal Inlet and slightly decrease with water depth according to Green's law. As a function of time, wave amplitude would be greatest within approximately 40 min of the landslide entering water, with significant wave activity continuing for potentially several hours. ?? 2007 Springer-Verlag.

Analysis of wave motion in one-dimensional structures through fast-Fourier-transform-based wavelet finite element method

NASA Astrophysics Data System (ADS)

Shen, Wei; Li, Dongsheng; Zhang, Shuaifang; Ou, Jinping

2017-07-01

This paper presents a hybrid method that combines the B-spline wavelet on the interval (BSWI) finite element method and spectral analysis based on fast Fourier transform (FFT) to study wave propagation in One-Dimensional (1D) structures. BSWI scaling functions are utilized to approximate the theoretical wave solution in the spatial domain and construct a high-accuracy dynamic stiffness matrix. Dynamic reduction on element level is applied to eliminate the interior degrees of freedom of BSWI elements and substantially reduce the size of the system matrix. The dynamic equations of the system are then transformed and solved in the frequency domain through FFT-based spectral analysis which is especially suitable for parallel computation. A comparative analysis of four different finite element methods is conducted to demonstrate the validity and efficiency of the proposed method when utilized in high-frequency wave problems. Other numerical examples are utilized to simulate the influence of crack and delamination on wave propagation in 1D rods and beams. Finally, the errors caused by FFT and their corresponding solutions are presented.

Investigation of Kelvin wave periods during Hai-Tang typhoon using Empirical Mode Decomposition

NASA Astrophysics Data System (ADS)

Kishore, P.; Jayalakshmi, J.; Lin, Pay-Liam; Velicogna, Isabella; Sutterley, Tyler C.; Ciracì, Enrico; Mohajerani, Yara; Kumar, S. Balaji

2017-11-01

Equatorial Kelvin waves (KWs) are fundamental components of the tropical climate system. In this study, we investigate Kelvin waves (KWs) during the Hai-Tang typhoon of 2005 using Empirical Mode Decomposition (EMD) of regional precipitation, zonal and meridional winds. For the analysis, we use daily precipitation datasets from the Global Precipitation Climatology Project (GPCP) and wind datasets from the European Centre for Medium-Range Weather Forecasts (ECMWF) Interim Re-analysis (ERA-Interim). As an additional measurement, we use in-situ precipitation datasets from rain-gauges over the Taiwan region. The maximum accumulated precipitation was approximately 2400 mm during the period July 17-21, 2005 over the southwestern region of Taiwan. The spectral analysis using the wind speed at 950 hPa found in the 2nd, 3rd, and 4th intrinsic mode functions (IMFs) reveals prevailing Kelvin wave periods of ∼3 days, ∼4-6 days, and ∼6-10 days, respectively. From our analysis of precipitation datasets, we found the Kelvin waves oscillated with periods between ∼8 and 20 days.

Nuclear Fusion Rate Study of a Muonic Molecule via Nuclear Threshold Resonances

NASA Astrophysics Data System (ADS)

Faghihi, F.; Eskandari, M. R.

This work follows our previous calculations of the ground state binding energy, size, and the effective nuclear charge of the muonic T3 molecule, using the Born-Oppenheimer adiabatic approximation. In our past articles, we showed that the system possesses two minimum positions, the first one at the muonic distance and the second at the atomic distance. Also, the symmetric planner vibrational model assumed between the two minima and the approximated potential were calculated. Following from the previous studies, we now calculate the fusion rate of the T3 muonic molecule according to the overlap integral of the resonance nuclear compound nucleus and the molecular wave functions.

Representation of the exact relativistic electronic Hamiltonian within the regular approximation

NASA Astrophysics Data System (ADS)

Filatov, Michael; Cremer, Dieter

2003-12-01

The exact relativistic Hamiltonian for electronic states is expanded in terms of energy-independent linear operators within the regular approximation. An effective relativistic Hamiltonian has been obtained, which yields in lowest order directly the infinite-order regular approximation (IORA) rather than the zeroth-order regular approximation method. Further perturbational expansion of the exact relativistic electronic energy utilizing the effective Hamiltonian leads to new methods based on ordinary (IORAn) or double [IORAn(2)] perturbation theory (n: order of expansion), which provide improved energies in atomic calculations. Energies calculated with IORA4 and IORA3(2) are accurate up to c-20. Furthermore, IORA is improved by using the IORA wave function to calculate the Rayleigh quotient, which, if minimized, leads to the exact relativistic energy. The outstanding performance of this new IORA method coined scaled IORA is documented in atomic and molecular calculations.

Electromagnetic fields radiated from a lightning return stroke - Application of an exact solution to Maxwell's equations

NASA Technical Reports Server (NTRS)

Le Vine, D. M.; Meneghini, R.

1978-01-01

A solution is presented for the electromagnetic fields radiated by an arbitrarily oriented current filament over a conducting ground plane in the case where the current propagates along the filament at the speed of light, and this solution is interpreted in terms of radiation from lightning return strokes. The solution is exact in the fullest sense; no mathematical approximations are made, and the governing differential equations and boundary conditions are satisfied. The solution has the additional attribute of being specified in closed form in terms of elementary functions. This solution is discussed from the point of view of deducing lightning current wave forms from measurements of the electromagnetic fields and understanding the effects of channel tortuosity on the radiated fields. In addition, it is compared with two approximate solutions, the traditional moment approximation and the Fraunhofer approximation, and a set of criteria describing their applicability are presented and interpreted.

On Born approximation in black hole scattering

NASA Astrophysics Data System (ADS)

Batic, D.; Kelkar, N. G.; Nowakowski, M.

2011-12-01

A massless field propagating on spherically symmetric black hole metrics such as the Schwarzschild, Reissner-Nordström and Reissner-Nordström-de Sitter backgrounds is considered. In particular, explicit formulae in terms of transcendental functions for the scattering of massless scalar particles off black holes are derived within a Born approximation. It is shown that the conditions on the existence of the Born integral forbid a straightforward extraction of the quasi normal modes using the Born approximation for the scattering amplitude. Such a method has been used in literature. We suggest a novel, well defined method, to extract the large imaginary part of quasinormal modes via the Coulomb-like phase shift. Furthermore, we compare the numerically evaluated exact scattering amplitude with the Born one to find that the approximation is not very useful for the scattering of massless scalar, electromagnetic as well as gravitational waves from black holes.

Quasi-periodic Fast-mode Wave Trains Within a Global EUV Wave and Sequential Transverse Oscillations Detected by SDO-AIA

NASA Technical Reports Server (NTRS)

Liu, Wei; Ofman, Leon; Nitta, Nariaki; Aschwanden, Markus J.; Schrijver, Carolus J.; Title, Alan M.; Tarbell, Theodore D.

2012-01-01

We present the first unambiguous detection of quasi-periodic wave trains within the broad pulse of a global EUV wave (so-called EIT wave) occurring on the limb. These wave trains, running ahead of the lateral coronal mass ejection (CME) front of 2-4 times slower, coherently travel to distances greater than approximately solar radius/2 along the solar surface, with initial velocities up to 1400 kilometers per second decelerating to approximately 650 kilometers per second. The rapid expansion of the CME initiated at an elevated height of 110 Mm produces a strong downward and lateral compression, which may play an important role in driving the primary EUV wave and shaping its front forwardly inclined toward the solar surface. The wave trains have a dominant 2 minute periodicity that matches the X-ray flare pulsations, suggesting a causal connection. The arrival of the leading EUV wave front at increasing distances produces an uninterrupted chain sequence of deflections and/or transverse (likely fast kink mode) oscillations of local structures, including a flux-rope coronal cavity and its embedded filament with delayed onsets consistent with the wave travel time at an elevated (by approximately 50%) velocity within it. This suggests that the EUV wave penetrates through a topological separatrix surface into the cavity, unexpected from CME-caused magnetic reconfiguration. These observations, when taken together, provide compelling evidence of the fast-mode MHD wave nature of the primary (outer) fast component of a global EUV wave, running ahead of the secondary (inner) slow component of CME-caused restructuring.

Damping of quasiparticles in a Bose-Einstein condensate coupled to an optical cavity

NASA Astrophysics Data System (ADS)

Kónya, G.; Szirmai, G.; Domokos, P.

2014-07-01

We present a general theory for calculating the damping rate of elementary density-wave excitations in a Bose-Einstein condensate strongly coupled to a single radiation field mode of an optical cavity. Thereby we give a detailed derivation of the huge resonant enhancement in the Beliaev damping of a density-wave mode, predicted recently by Kónya et al. [Phys. Rev. A 89, 051601(R) (2014), 10.1103/PhysRevA.89.051601]. The given density-wave mode constitutes the polaritonlike soft mode of the self-organization phase transition. The resonant enhancement takes place, in both the normal and the ordered phases, outside the critical region. We show that the large damping rate is accompanied by a significant frequency shift of this polariton mode. Going beyond the Born-Markov approximation and determining the poles of the retarded Green's function of the polariton, we reveal a strong coupling between the polariton and a collective mode in the phonon bath formed by the other density-wave modes.

Variational mixed quantum/semiclassical simulation of dihalogen guest and rare-gas solid host dynamics

NASA Astrophysics Data System (ADS)

Cheng, Xiaolu; Cina, Jeffrey A.

2014-07-01

A variational mixed quantum-semiclassical theory for the internal nuclear dynamics of a small molecule and the induced small-amplitude coherent motion of a low-temperature host medium is developed, tested, and used to simulate the temporal evolution of nonstationary states of the internal molecular and surrounding medium degrees of freedom. In this theory, termed the Fixed Vibrational Basis/Gaussian Bath (FVB/GB) method, the system is treated fully quantum mechanically while Gaussian wave packets are used for the bath degrees of freedom. An approximate time-dependent wave function of the entire model is obtained instead of just a reduced system density matrix, so the theory enables the analysis of the entangled system and bath dynamics that ensues following initial displacement of the internal-molecular (system) coordinate from its equilibrium position. The norm- and energy-conserving properties of the propagation of our trial wave function are natural consequences of the Dirac-Frenkel-McLachlan variational principle. The variational approach also stabilizes the time evolution in comparison to the same ansatz propagated under a previously employed locally quadratic approximation to the bath potential and system-bath interaction terms in the bath-parameter equations of motion. Dynamics calculations are carried out for molecular iodine in a 2D krypton lattice that reveal both the time-course of vibrational decoherence and the details of host-atom motion accompanying energy dissipation and dephasing. This work sets the stage for the comprehensive simulation of ultrafast time-resolved optical experiments on small molecules in low-temperature solids.

Plane-wave pseudopotential implementation and performance of SCAN meta-GGA exchange-correlation functional for extended systems

NASA Astrophysics Data System (ADS)

Yao, Yi; Kanai, Yosuke

2017-06-01

We present the implementation and performance of the strongly constrained and appropriately normed, SCAN, meta-GGA exchange-correlation (XC) approximation in the planewave-pseudopotential (PW-PP) formalism using the Troullier-Martins pseudopotential scheme. We studied its performance by applying the PW-PP implementation to several practical applications of interest in condensed matter sciences: (a) crystalline silicon and germanium, (b) martensitic phase transition energetics of phosphorene, and (c) a single water molecule physisorption on a graphene sheet. Given the much-improved accuracy over the GGA functionals and its relatively low computational cost compared to hybrid XC functionals, the SCAN functional is highly promising for various practical applications of density functional theory calculations for condensed matter systems. At same time, the SCAN meta-GGA functional appears to require more careful attention to numerical details. The meta-GGA functional shows more significant dependence on the fast Fourier transform grid, which is used for evaluating the XC potential in real space in the PW-PP formalism, than other more conventional GGA functionals do. Additionally, using pseudopotentials that are generated at a different/lower level of XC approximation could introduce noticeable errors in calculating some properties such as phase transition energetics.

An HLLC Riemann solver for resistive relativistic magnetohydrodynamics

NASA Astrophysics Data System (ADS)

Miranda-Aranguren, S.; Aloy, M. A.; Rembiasz, T.

2018-05-01

We present a new approximate Riemann solver for the augmented system of equations of resistive relativistic magnetohydrodynamics that belongs to the family of Harten-Lax-van Leer contact wave (HLLC) solvers. In HLLC solvers, the solution is approximated by two constant states flanked by two shocks separated by a contact wave. The accuracy of the new approximate solver is calibrated through 1D and 2D test problems.

Whistler mode waves in the Jovian magnetosheath

NASA Technical Reports Server (NTRS)

Lin, Naiguo; Kellogg, P. J.; Thiessen, J. P.; Lengyel-Frey, D.; Tsurutani, B. T.; Phillips, J. L.

1994-01-01

During the Ulysses flyby of Jupiter in February 1992, the spacecraft traversed the Jovian magnetosheath for a few hours during the inbound pass and for aa few days during the outbound pass. Burstlike electomagnetic waves at frequencies of approximately 0.1-0.4 of the local electron cyclotron frequency have been observed by the Unified Radio and Plasma Wave (URAP) experiement. The waves were more often observed in the regions which were probably the outer or the middle magnetosheath, especially near the bow shock, and rarely seen in the magnetosphere/magnetosheath boundary layer. The propagation angles of the waves are estimated by comparing the measurements of the wave electric and magnetic fields in the spacecraft spin plane with the corresponding values calculated using the cold plasma dispersion relation under local field and plasma conditions. It is found that the waves propagate obliquely with wave angles between approximately 30 deg and 50 deg. These waves are likely to be the whistler mode waves which are excited by suprathermal electrons with a few hundred eV and a slight anisotropy (T(sub perp)/T(sub parallel) approximately 1.1-1.5). They are probably similar in nature to the lion roars observed in the Earth's magnetosheath. Signature of coupling between the mirror and the whistler mode have also been observed. The plasma conditions which favor the excitation of the whistler mode instability during the wave events exists as observed by the plasma experiement of Ulysses.

The fractal geometry of Hartree-Fock

NASA Astrophysics Data System (ADS)

Theel, Friethjof; Karamatskou, Antonia; Santra, Robin

2017-12-01

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

Projector Augmented Wave formulation of orbital-dependent exchange-correlation functionals

NASA Astrophysics Data System (ADS)

Xu, Xiao; Holzwarth, N. A. W.

2012-02-01

The use of orbital-dependent exchange-correlation functionals within electronic structure calculations has recently received renewed attention for improving the accuracy of the calculations, especially correcting self-interaction errors. Since the Projector Augmented Wave (PAW) methodootnotetext P. Bl"ochl, Phys. Rev. B 50, 17953 (1994). is an efficient pseudopotential-like scheme which ensures accurate evaluation of all multipole moments of direct and exchange Coulomb integrals, it is a natural choice for implementing orbital-dependent formalisms. Using Fock exchange as an example of an orbital-dependent functional, we developed the formulation and numerical implementation of the approximate optimized effective potential formalism of Kreiger, Li, and Iafrate (KLI)ootnotetext J. B. Krieger, Y. Li, and G. J. Iafrate Phys. Rev. A 45, 101 (1992). within the PAW method, comparing results with the analogous Hartree-Fock treatment.ootnotetext Xiao Xu and N. A. W. Holzwarth, Phys. Rev. B 81, 245105 (2010); 84, 155113 (2011). Test results are presented for ground state properties of two well-known materials -- diamond and LiF. This formalism can be extended to treat orbital-dependent functionals more generally.

Covalent bonding effect on the mean excitation energy of H2 with the local plasma model

NASA Technical Reports Server (NTRS)

Kamaratos, E.

1984-01-01

Chemical bonding is taken into account explicitly in the determination of the mean excitation energy (I) for stopping power of H2 with the local plasma approximation by employing molecular electronic wave functions for H2 for the first time. This procedure leads to a new value for IH2 that is higher than all accepted experimental and theoretical values.

Observing the inflation potential. [in models of cosmological inflation

NASA Technical Reports Server (NTRS)

Copeland, Edmund J.; Kolb, Edward W.; Liddle, Andrew R.; Lidsey, James E.

1993-01-01

We show how observations of the density perturbation (scalar) spectrum and the gravitational wave (tensor) spectrum allow a reconstruction of the potential responsible for cosmological inflation. A complete functional reconstruction or a perturbative approximation about a single scale are possible; the suitability of each approach depends on the data available. Consistency equations between the scalar and tensor spectra are derived, which provide a powerful signal of inflation.

First principle study of structural, electronic and fermi surface properties of aluminum praseodymium

NASA Astrophysics Data System (ADS)

Shugani, Mani; Aynyas, Mahendra; Sanyal, S. P.

2018-05-01

We present a structural, Electronic and Fermi surface properties of Aluminum Praseodymium (AlPr) using First-principles density functional calculation by using full potential linearized augmented plane wave (FP-LAPW) method within generalized gradient approximation (GGA). The ground state properties along with electronic and Fermi surface properties are studied. It is found that AlPr is metallic and the bonding between Al and Pr is covalent.

Phantom of the Hartle–Hawking instanton: Connecting inflation with dark energy

DOE PAGES

Chen, Pisin; Qiu, Taotao; Yeom, Dong -han

2016-02-20

If the Hartle–Hawking wave function is the correct boundary condition of our universe, the history of our universe will be well approximated by an instanton. Although this instanton should be classicalized at infinity, as long as we are observing a process of each history, we may detect a non-classicalized part of field combinations. When we apply it to a dark energy model, this non-classicalized part of fields can be well embedded to a quintessence and a phantom model, i.e., a quintom model. Because of the property of complexified instantons, the phantomness will be naturally free from a big rip singularity.more » This phantomness does not cause perturbative instabilities, as it is an effect emergent from the entire wave function. Lastly, our work may thus provide a theoretical basis for the quintom models, whose equation of state can cross the cosmological constant boundary phenomenologically.« less

Plasma-screening effects on the electron-impact excitation of hydrogenic ions in dense plasmas

NASA Technical Reports Server (NTRS)

Jung, Young-Dae

1993-01-01

Plasma-screening effects are investigated on electron-impact excitation of hydrogenic ions in dense plasmas. Scaled cross sections Z(exp 4) sigma for 1s yields 2s and 1s yields 2p are obtained for a Debye-Hueckel model of the screened Coulomb interaction. Ground and excited bound wave functions are modified in the screened Coulomb potential (Debye-Hueckel model) using the Ritz variation method. The resulting atomic wave functions and their eigenenergies agree well with the numerical and high-order perturbation theory calculations for the interesting domain of the Debye length not less than 10. The Born approximation is used to describe the continuum states of the projectile electron. Plasma screening effects on the atomic electrons cannot be neglected in the high-density cases. Including these effects, the cross sections are appreciably increased for 1s yields 2s transitions and decreased for 1s yields 2p transitions.

Magneto-optical spectra and electron structure of Nd0.5Gd0.5Fe3(BO3)4 single crystal

NASA Astrophysics Data System (ADS)

Malakhovskii, A. V.; Gnatchenko, S. L.; Kachur, I. S.; Piryatinskaya, V. G.; Sukhachev, A. L.; Temerov, V. L.

2016-03-01

Polarized absorption spectra and magnetic circular dichroism (MCD) spectra of Nd0.5Gd0.5Fe3(BO3)4 single crystal were measured in the range of 10000-21000 cm-1 and at temperatures 2-300 K. On the basis of these data, in the paramagnetic state of the crystal, the 4f states of the Nd3+ ion were identified in terms of the irreducible representations and in terms of | J , ±MJ 〉 wave functions of the free atom. The changes of the Landé factor during f-f transitions were found theoretically in the | J , ±MJ 〉 wave functions approximation and were determined experimentally with the help of the measured MCD spectra. In the majority of cases the experimentally found values are close to the theoretically predicted ones.

Exploring correlations in the CGC wave function: Odd azimuthal anisotropy

DOE PAGES

Kovner, Alex; Lublinsky, Michael; Skokov, Vladimir

2017-07-17

In this paper, we extend the color glass condensate (CGC) approach to a calculation of the double inclusive gluon production by including the high density effect in the CGC wave function of the projectile (proton). Our main result is that these effects lead to the appearance of odd harmonics in the two particle correlation C(k,p). We find that in the high momentum limit, |k|, |p| >> Q s, this results in a positive c 1{2}. Additionally when the magnitudes of the two momenta are approximately equal, |k|/|p| ≈ 1, the density effects also generate a positive third harmonic c 3{2},more » which translates into a nonvanishing v 3 when the momenta of the trigger and an associated particle are in the same momentum bin. Finally, the sign of c 3{2} becomes negative when |k|/|p| > 1.1 suggesting an interesting experimental signature.« less

Relationship between the transverse-field Ising model and the X Y model via the rotating-wave approximation

NASA Astrophysics Data System (ADS)

Kiely, Thomas G.; Freericks, J. K.

2018-02-01

In a large transverse field, there is an energy cost associated with flipping spins along the axis of the field. This penalty can be employed to relate the transverse-field Ising model in a large field to the X Y model in no field (when measurements are performed at the proper stroboscopic times). We describe the details for how this relationship works and, in particular, we also show under what circumstances it fails. We examine wave-function overlap between the two models and observables, such as spin-spin Green's functions. In general, the mapping is quite robust at short times, but will ultimately fail if the run time becomes too long. There is also a tradeoff between the length of time one can run a simulation out to and the time jitter of the stroboscopic measurements that must be balanced when planning to employ this mapping.

Roy-Steiner equations for pion-nucleon scattering

NASA Astrophysics Data System (ADS)

Ditsche, C.; Hoferichter, M.; Kubis, B.; Meißner, U.-G.

2012-06-01

Starting from hyperbolic dispersion relations, we derive a closed system of Roy-Steiner equations for pion-nucleon scattering that respects analyticity, unitarity, and crossing symmetry. We work out analytically all kernel functions and unitarity relations required for the lowest partial waves. In order to suppress the dependence on the high energy regime we also consider once- and twice-subtracted versions of the equations, where we identify the subtraction constants with subthreshold parameters. Assuming Mandelstam analyticity we determine the maximal range of validity of these equations. As a first step towards the solution of the full system we cast the equations for the π π to overline N N partial waves into the form of a Muskhelishvili-Omnès problem with finite matching point, which we solve numerically in the single-channel approximation. We investigate in detail the role of individual contributions to our solutions and discuss some consequences for the spectral functions of the nucleon electromagnetic form factors.

Phantom of the Hartle-Hawking instanton: connecting inflation with dark energy

NASA Astrophysics Data System (ADS)

Chen, Pisin; Qiu, Taotao; Yeom, Dong-han

2016-02-01

If the Hartle-Hawking wave function is the correct boundary condition of our universe, the history of our universe will be well approximated by an instanton. Although this instanton should be classicalized at infinity, as long as we are observing a process of each history, we may detect a non-classicalized part of field combinations. When we apply it to a dark energy model, this non-classicalized part of fields can be well embedded to a quintessence and a phantom model, i.e., a quintom model. Because of the property of complexified instantons, the phantomness will be naturally free from a big rip singularity. This phantomness does not cause perturbative instabilities, as it is an effect emergent from the entire wave function. Our work may thus provide a theoretical basis for the quintom models, whose equation of state can cross the cosmological constant boundary phenomenologically.

ELECTRONIC STRUCTURE FOR THE GROUND STATE OF T1H FROM RELATIVISTIC MULTICONFIGURATION SCF CALCULATIONS

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

Christiansen, P.A.; Pitzer, K.S.

The dissociation curve for the ground state of TlH was computed using a relativistic {omega}-{omega} coupling formalism. The relativistic effects represented by the Dirac equation were introduced using effective potentials generated from atomic Dirac-Fock wave functions using a generalization of the improved effective potential formulation of Christiansen, Lee, and Pitzer. The multiconfiguration SCF treatment used is a generalization of the two-component molecular spinor formalism of Lee, Ermler, and Pitzer. Using a five configuration wave function we were able to obtain approximately 85% of the experimental dissociation energy. Our computations indicate that the bond is principally sigma in form, despite themore » large spin-orbit splitting in atomic thallium. Furthermore the bond appears to be slightly ionic (Tl{sup +}H{sup -}) with about 0.3 extra electron charge on the hydrogen.« less

Electronic structure for the ground state of TlH from relativistic multiconfiguration SCF calculations

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

Christiansen, P.A.; Pitzer, K.S.

The dissociation curve for the ground state of TlH was computed using a relativistic ..omega..--..omega.. coupling formalism. The relativistic effects represented by the Dirac equation were introduced using effective potentials generated from atomic Dirac--Fock wave functions using a generalization of the improved effective potential formulation of Christiansen, Lee, and Pitzer. The multiconfiguration SCF treatment used is a generalization of the two-component molecular spinor formalism of Lee, Ermler, and Pitzer. Using a five configuration wave function we were able to obtain approximately 85% of the experimental dissociation energy. Our computations indicate that the bond is principally sigma in form, despite themore » large spin--orbit splitting in atomic thallium. Furthermore the bond appears to be slightly ionic (Tl/sup +/H/sup -/) with about 0.3 extra electron charge on the hydrogen.« less

Evidence of unfrozen liquids and seismic anisotropy at the base of the polar ice sheets

NASA Astrophysics Data System (ADS)

Wittlinger, Gérard; Farra, Véronique

2015-03-01

We analyze seismic data from broadband stations located on the Antarctic and Greenland ice sheets to determine polar ice seismic velocities. P-to-S converted waves at the ice/rock interface and inside the ice sheets and their multiples (the P-receiver functions) are used to estimate in-situ P-wave velocity (Vp) and P-to-S velocity ratio (Vp/Vs) of polar ice. We find that the polar ice sheets have a two-layer structure; an upper layer of variable thickness (about 2/3 of the total thickness) with seismic velocities close to the standard ice values, and a lower layer of approximately constant thickness with standard Vp but ∼25% smaller Vs. The lower layer ceiling corresponds approximately to the -30 °C isotherm. Synthetic modeling of P-receiver functions shows that strong seismic anisotropy and low vertical S velocity are needed in the lower layer. The seismic anisotropy results from the preferred orientation of ice crystal c-axes toward the vertical. The low vertical S velocity may be due to the presence of unfrozen liquids resulting from premelting at grain joints and/or melting of chemical solutions buried in the ice. The strongly preferred ice crystal orientation fabric and the unfrozen fluids may facilitate polar ice sheet basal flow.

ELSEPA—Dirac partial-wave calculation of elastic scattering of electrons and positrons by atoms, positive ions and molecules

NASA Astrophysics Data System (ADS)

Salvat, Francesc; Jablonski, Aleksander; Powell, Cedric J.

2005-01-01

The FORTRAN 77 code system ELSEPA for the calculation of elastic scattering of electrons and positrons by atoms, positive ions and molecules is presented. These codes perform relativistic (Dirac) partial-wave calculations for scattering by a local central interaction potential V(r). For atoms and ions, the static-field approximation is adopted, with the potential set equal to the electrostatic interaction energy between the projectile and the target, plus an approximate local exchange interaction when the projectile is an electron. For projectiles with kinetic energies up to 10 keV, the potential may optionally include a semiempirical correlation-polarization potential to describe the effect of the target charge polarizability. Also, for projectiles with energies less than 1 MeV, an imaginary absorptive potential can be introduced to account for the depletion of the projectile wave function caused by open inelastic channels. Molecular cross sections are calculated by means of a single-scattering independent-atom approximation in which the electron density of a bound atom is approximated by that of the free neutral atom. Elastic scattering by individual atoms in solids is described by means of a muffin-tin model potential. Partial-wave calculations are feasible on modest personal computers for energies up to about 5 MeV. The ELSEPA code also implements approximate factorization methods that allow the fast calculation of elastic cross sections for much higher energies. The interaction model adopted in the calculations is defined by the user by combining the different options offered by the code. The nuclear charge distribution can be selected among four analytical models (point nucleus, uniformly charged sphere, Fermi's distribution and Helm's uniform-uniform distribution). The atomic electron density is handled in numerical form. The distribution package includes data files with electronic densities of neutral atoms of the elements hydrogen to lawrencium ( Z=1-103) obtained from multiconfiguration Dirac-Fock self-consistent calculations. For comparison purposes, three simple analytical approximations to the electron density of neutral atoms (corresponding to the Thomas-Fermi, the Thomas-Fermi-Dirac and the Dirac-Hartree-Fock-Slater models) are also included. For calculations of elastic scattering by ions, the electron density should be provided by the user. The exchange potential for electron scattering can be selected among three different analytical approximations (Thomas-Fermi, Furness-McCarthy, Riley-Truhlar). The offered options for the correlation-polarization potential are based on the empirical Buckingham potential. The imaginary absorption potential is calculated from the local-density approximation proposed by Salvat [Phys. Rev. A 68 (2003) 012708]. Program summaryTitle of program:ELSEPA Catalogue identifier: ADUS Program summary URL:http://cpc.cs.qub.ac.uk/cpc/summaries/ADUS Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland License provisions: none Computer for which the program is designed and others in which it is operable: Any computer with a FORTRAN 77 compiler Operating systems under which the program has been tested: Windows XP, Windows 2000, Debian GNU/Linux 3.0r0 (sarge) Compilers:Compaq Visual Fortran v6.5 (Windows); GNU FORTRAN, g77 (Windows and Linux) Programming language used: FORTRAN 77 No. of bits in a word: 32 Memory required to execute with typical data: 0.6 Mb No. of lines in distributed program, including test data, etc.:135 489 No. of bytes in distributed program, including test data, etc.: 1 280 006 Distribution format: tar.gz Keywords: Dirac partial-wave analysis, electron elastic scattering, positron elastic scattering, differential cross sections, momentum transfer cross sections, transport cross sections, scattering amplitudes, spin polarization, scattering by complex potentials, high-energy atomic screening functions Nature of the physical problem: The code calculates differential cross sections, total cross sections and transport cross sections for single elastic scattering of electrons and positrons by neutral atoms, positive ions and randomly oriented molecules. For projectiles with kinetic energies less than about 5 MeV, the programs can also compute scattering amplitudes and spin polarization functions. Method of solution: The effective interaction between the projectile and a target atom is represented by a local central potential that can optionally include an imaginary (absorptive) part to account approximately for the coupling with inelastic channels. For projectiles with kinetic energy less that about 5 MeV, the code performs a conventional relativistic Dirac partial-wave analysis. For higher kinetic energies, where the convergence of the partial-wave series is too slow, approximate factorization methods are used. Restrictions on the complexity of the program: The calculations are based on the static-field approximation. The optional correlation-polarization and inelastic absorption corrections are obtained from approximate, semiempirical models. Calculations for molecules are based on a single-scattering independent-atom approximation. To ensure accuracy of the results for scattering by ions, the electron density of the ion must be supplied by the user. Typical running time: on a 2.8 GHz Pentium 4, the calculation of elastic scattering by atoms and ions takes between a few seconds and about two minutes, depending on the atomic number of the target, the adopted potential model and the kinetic energy of the projectile. Unusual features of the program: The program calculates elastic cross sections for electrons and positrons with kinetic energies in a wide range, from a few tens of eV up to about 1 GeV. Calculations can be performed for neutral atoms of all elements, from hydrogen to lawrencium ( Z=1-103), ions and simple molecules. Commercial products are identified to specify the calculational procedures. Such identification does not imply recommendation or endorsement by the National Institute of Standards and Technology, the University of Barcelona or the Polish Academy of Sciences, nor does it imply that the products are necessarily the best available for the purpose.

PHYSICS OF OUR DAYS: Nonlinear long waves on water and solitons

NASA Astrophysics Data System (ADS)

Zeytounian, R. Kh

1995-12-01

The water wave problem has been pivotal in the history of nonlinear wave theory. This problem is one of the most interesting and successful applications of nonlinear hydrodynamics. Waves on the free surface of a body of water (perfect liquid) have always been a fascinating subject, for they represent a familiar yet complex phenomenon, easy to observe but very difficult to describe! The archetypical model equations of Kordeweg and de Vries and of Boussinesq, for example, were originally derived as approximations for water waves, and research into the problem has been sustained vigorously up to the present day. In the present paper, the derivation of the model equations is given in depth and rational use is made of asymptotic methods. Indeed, it is important to understand that in some cases the derivation of these approximate equations is intuitive and heuristic. In fact, it is not clear how to insert the model equation under consideration into a hierarchy of rational approximations, which in turn result from the exact formulation of the selected water wave problem.

An evaluation of HEMT potential for millimeter-wave signal sources using interpolation and harmonic balance techniques

NASA Technical Reports Server (NTRS)

Kwon, Youngwoo; Pavlidis, Dimitris; Tutt, Marcel N.

1991-01-01

A large-signal analysis method based on an harmonic balance technique and a 2-D cubic spline interpolation function has been developed and applied to the prediction of InP-based HEMT oscillator performance for frequencies extending up to the submillimeter-wave range. The large-signal analysis method uses a limited number of DC and small-signal S-parameter data and allows the accurate characterization of HEMT large-signal behavior. The method has been validated experimentally using load-pull measurement. Oscillation frequency, power performance, and load requirements are discussed, with an operation capability of 300 GHz predicted using state-of-the-art devices (fmax is approximately equal to 450 GHz).

Event-related wave activity in the EEG provides new marker of ADHD.

PubMed

Alexander, David M; Hermens, Daniel F; Keage, Hannah A D; Clark, C Richard; Williams, Leanne M; Kohn, Michael R; Clarke, Simon D; Lamb, Chris; Gordon, Evian

2008-01-01

This study examines the utility of new measures of event-related spatio-temporal waves in the EEG as a marker of ADHD, previously shown to be closely related to the P3 ERP in an adult sample. Wave activity in the EEG was assessed during both an auditory Oddball and a visual continuous performance task (CPT) for an ADHD group ranging in age from 6 to 18 years and comprising mostly Combined and Inattentive subtypes, and for an age and gender matched control group. The ADHD subjects had less wave activity at low frequencies ( approximately 1 Hz) during both tasks. For auditory Oddball targets, this effect was shown to be related to smaller P3 ERP amplitudes. During CPT, the approximately 1 Hz wave activity in the ADHD subjects was inversely related to clinical and behavioral measures of hyperactivity and impulsivity. CPT wave activity at approximately 1 Hz was seen to "normalise" following treatment with stimulant medication. The results identify a deficit in low frequency wave activity as a new marker for ADHD associated with levels of hyperactivity and impulsivity. The marker is evident across a range of tasks and may be specific to ADHD. While lower approximately 1 Hz activity partly accounts for reduced P3 ERPs in ADHD, the effect also arises for tasks that do not elicit a P3. Deficits in behavioral inhibition are hypothesized to arise from underlying dysregulation of cortical inhibition.

An Operator Method for Field Moments from the Extended Parabolic Wave Equation and Analytical Solutions of the First and Second Moments for Atmospheric Electromagnetic Wave Propagation

NASA Technical Reports Server (NTRS)

Manning, Robert M.

2004-01-01

The extended wide-angle parabolic wave equation applied to electromagnetic wave propagation in random media is considered. A general operator equation is derived which gives the statistical moments of an electric field of a propagating wave. This expression is used to obtain the first and second order moments of the wave field and solutions are found that transcend those which incorporate the full paraxial approximation at the outset. Although these equations can be applied to any propagation scenario that satisfies the conditions of application of the extended parabolic wave equation, the example of propagation through atmospheric turbulence is used. It is shown that in the case of atmospheric wave propagation and under the Markov approximation (i.e., the delta-correlation of the fluctuations in the direction of propagation), the usual parabolic equation in the paraxial approximation is accurate even at millimeter wavelengths. The comprehensive operator solution also allows one to obtain expressions for the longitudinal (generalized) second order moment. This is also considered and the solution for the atmospheric case is obtained and discussed. The methodology developed here can be applied to any qualifying situation involving random propagation through turbid or plasma environments that can be represented by a spectral density of permittivity fluctuations.

WavePacket: A Matlab package for numerical quantum dynamics.II: Open quantum systems, optimal control, and model reduction

NASA Astrophysics Data System (ADS)

Schmidt, Burkhard; Hartmann, Carsten

2018-07-01

WavePacket is an open-source program package for numeric simulations in quantum dynamics. It can solve time-independent or time-dependent linear Schrödinger and Liouville-von Neumann-equations in one or more dimensions. Also coupled equations can be treated, which allows, e.g., to simulate molecular quantum dynamics beyond the Born-Oppenheimer approximation. Optionally accounting for the interaction with external electric fields within the semi-classical dipole approximation, WavePacket can be used to simulate experiments involving tailored light pulses in photo-induced physics or chemistry. Being highly versatile and offering visualization of quantum dynamics 'on the fly', WavePacket is well suited for teaching or research projects in atomic, molecular and optical physics as well as in physical or theoretical chemistry. Building on the previous Part I [Comp. Phys. Comm. 213, 223-234 (2017)] which dealt with closed quantum systems and discrete variable representations, the present Part II focuses on the dynamics of open quantum systems, with Lindblad operators modeling dissipation and dephasing. This part also describes the WavePacket function for optimal control of quantum dynamics, building on rapid monotonically convergent iteration methods. Furthermore, two different approaches to dimension reduction implemented in WavePacket are documented here. In the first one, a balancing transformation based on the concepts of controllability and observability Gramians is used to identify states that are neither well controllable nor well observable. Those states are either truncated or averaged out. In the other approach, the H2-error for a given reduced dimensionality is minimized by H2 optimal model reduction techniques, utilizing a bilinear iterative rational Krylov algorithm. The present work describes the MATLAB version of WavePacket 5.3.0 which is hosted and further developed at the Sourceforge platform, where also extensive Wiki-documentation as well as numerous worked-out demonstration examples with animated graphics can be found.

Geometrical-optics approximation of forward scattering by gradient-index spheres.

PubMed

Li, Xiangzhen; Han, Xiang'e; Li, Renxian; Jiang, Huifen

2007-08-01

By means of geometrical optics we present an approximation method for acceleration of the computation of the scattering intensity distribution within a forward angular range (0-60 degrees ) for gradient-index spheres illuminated by a plane wave. The incident angle of reflected light is determined by the scattering angle, thus improving the approximation accuracy. The scattering angle and the optical path length are numerically integrated by a general-purpose integrator. With some special index models, the scattering angle and the optical path length can be expressed by a unique function and the calculation is faster. This method is proved effective for transparent particles with size parameters greater than 50. It fails to give good approximation results at scattering angles whose refractive rays are in the backward direction. For different index models, the geometrical-optics approximation is effective only for forward angles, typically those less than 60 degrees or when the refractive-index difference of a particle is less than a certain value.

Effect of anoxia on the electroretinogram of three anoxia-tolerant vertebrates.

PubMed

Stensløkken, Kåre-Olav; Milton, Sarah L; Lutz, Peter L; Sundin, Lena; Renshaw, Gillian M C; Stecyk, Jonathan A W; Nilsson, Göran E

2008-08-01

To survive anoxia, neural ATP levels have to be defended. Reducing electrical activity, which accounts for 50% or more of neural energy consumption, should be beneficial for anoxic survival. The retina is a hypoxia sensitive part of the central nervous system. Here, we quantify the in vivo retinal light response (electroretinogram; ERG) in three vertebrates that exhibit varying degrees of anoxia tolerance: freshwater turtle (Trachemys scripta), epaulette shark (Hemiscyllium ocellatum) and leopard frog (Rana pipiens). A virtually total suppression of ERG in anoxia, probably resulting in functional blindness, has previously been seen in the extremely anoxia-tolerant crucian carp (Carassius carassius). Surprisingly, the equally anoxia-tolerant turtle, which strongly depresses brain and whole-body metabolism during anoxia, exhibited a relatively modest anoxic reduction in ERG: the combined amplitude of turtle ERG waves was reduced by approximately 50% after 2 h. In contrast, the shark b-wave amplitude practically disappeared after 30 min of severe hypoxia, and the frog b-wave was decreased by approximately 75% after 40 min in anoxia. The specific A(1) adenosine receptor antagonist CPT significantly delayed the suppression of turtle ERG, while the hypoxic shark ERG was unaffected by the non-specific adenosine receptor antagonist aminophylline, suggesting adenosinergic involvement in turtle but not in shark.

MLFMA-accelerated Nyström method for ultrasonic scattering - Numerical results and experimental validation

NASA Astrophysics Data System (ADS)

Gurrala, Praveen; Downs, Andrew; Chen, Kun; Song, Jiming; Roberts, Ron

2018-04-01

Full wave scattering models for ultrasonic waves are necessary for the accurate prediction of voltage signals received from complex defects/flaws in practical nondestructive evaluation (NDE) measurements. We propose the high-order Nyström method accelerated by the multilevel fast multipole algorithm (MLFMA) as an improvement to the state-of-the-art full-wave scattering models that are based on boundary integral equations. We present numerical results demonstrating improvements in simulation time and memory requirement. Particularly, we demonstrate the need for higher order geom-etry and field approximation in modeling NDE measurements. Also, we illustrate the importance of full-wave scattering models using experimental pulse-echo data from a spherical inclusion in a solid, which cannot be modeled accurately by approximation-based scattering models such as the Kirchhoff approximation.

Travelling-wave solutions of a weakly nonlinear two-dimensional higher-order Kadomtsev-Petviashvili dynamical equation for dispersive shallow-water waves

NASA Astrophysics Data System (ADS)

Seadawy, Aly R.

2017-01-01

The propagation of three-dimensional nonlinear irrotational flow of an inviscid and incompressible fluid of the long waves in dispersive shallow-water approximation is analyzed. The problem formulation of the long waves in dispersive shallow-water approximation lead to fifth-order Kadomtsev-Petviashvili (KP) dynamical equation by applying the reductive perturbation theory. By using an extended auxiliary equation method, the solitary travelling-wave solutions of the two-dimensional nonlinear fifth-order KP dynamical equation are derived. An analytical as well as a numerical solution of the two-dimensional nonlinear KP equation are obtained and analyzed with the effects of external pressure flow.

Jet engine performance enhancement through use of a wave-rotor topping cycle

NASA Technical Reports Server (NTRS)

Wilson, Jack; Paxson, Daniel E.

1993-01-01

A simple model is used to calculate the thermal efficiency and specific power of simple jet engines and jet engines with a wave-rotor topping cycle. The performance of the wave rotor is based on measurements from a previous experiment. Applied to the case of an aircraft flying at Mach 0.8, the calculations show that an engine with a wave rotor topping cycle may have gains in thermal efficiency of approximately 1 to 2 percent and gains in specific power of approximately 10 to 16 percent over a simple jet engine with the same overall compression ratio. Even greater gains are possible if the wave rotor's performance can be improved.

Approximation to cutoffs of higher modes of Rayleigh waves for a layered earth model

USGS Publications Warehouse

Xu, Y.; Xia, J.; Miller, R.D.

2009-01-01

A cutoff defines the long-period termination of a Rayleigh-wave higher mode and, therefore is a key characteristic of higher mode energy relationship to several material properties of the subsurface. Cutoffs have been used to estimate the shear-wave velocity of an underlying half space of a layered earth model. In this study, we describe a method that replaces the multilayer earth model with a single surface layer overlying the half-space model, accomplished by harmonic averaging of velocities and arithmetic averaging of densities. Using numerical comparisons with theoretical models validates the single-layer approximation. Accuracy of this single-layer approximation is best defined by values of the calculated error in the frequency and phase velocity estimate at a cutoff. Our proposed method is intuitively explained using ray theory. Numerical results indicate that a cutoffs frequency is controlled by the averaged elastic properties within the passing depth of Rayleigh waves and the shear-wave velocity of the underlying half space. ?? Birkh??user Verlag, Basel 2009.

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

Castaño-González, E.-E.; Seña, N.; Mendoza-Estrada, V.

In this paper, we carried out first-principles calculations in order to investigate the structural and electronic properties of the binary compound gallium antimonide (GaSb). This theoretical study was carried out using the Density Functional Theory within the plane-wave pseudopotential method. The effects of exchange and correlation (XC) were treated using the functional Local Density Approximation (LDA), generalized gradient approximation (GGA): Perdew–Burke–Ernzerhof (PBE), Perdew-Burke-Ernzerhof revised for solids (PBEsol), Perdew-Wang91 (PW91), revised Perdew–Burke–Ernzerhof (rPBE), Armiento–Mattson 2005 (AM05) and meta-generalized gradient approximation (meta-GGA): Tao–Perdew–Staroverov–Scuseria (TPSS) and revised Tao–Perdew–Staroverov–Scuseria (RTPSS) and modified Becke-Johnson (MBJ). We calculated the densities of state (DOS) and band structuremore » with different XC potentials identified and compared them with the theoretical and experimental results reported in the literature. It was discovered that functional: LDA, PBEsol, AM05 and RTPSS provide the best results to calculate the lattice parameters (a) and bulk modulus (B{sub 0}); while for the cohesive energy (E{sub coh}), functional: AM05, RTPSS and PW91 are closer to the values obtained experimentally. The MBJ, Rtpss and AM05 values found for the band gap energy is slightly underestimated with those values reported experimentally.« less

Accurate critical pressures for structural phase transitions of group IV, III-V, and II-VI compounds from the SCAN density functional

NASA Astrophysics Data System (ADS)

Shahi, Chandra; Sun, Jianwei; Perdew, John P.

2018-03-01

Most of the group IV, III-V, and II-VI compounds crystallize in semiconductor structures under ambient conditions. Upon application of pressure, they undergo structural phase transitions to more closely packed structures, sometimes metallic phases. We have performed density functional calculations using projector augmented wave (PAW) pseudopotentials to determine the transition pressures for these transitions within the local density approximation (LDA), the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA), and the strongly constrained and appropriately normed (SCAN) meta-GGA. LDA underestimates the transition pressure for most of the studied materials. PBE under- or overestimates in many cases. SCAN typically corrects the errors of LDA and PBE for the transition pressure. The accuracy of SCAN is comparable to that of computationally expensive methods like the hybrid functional HSE06, the random phase approximation (RPA), and quantum Monte Carlo (QMC), in cases where calculations with these methods have been reported, but at a more modest computational cost. The improvement from LDA to PBE to SCAN is especially clearcut and dramatic for covalent semiconductor-metal transitions, as for Si and Ge, where it reflects the increasing relative stabilization of the covalent semiconducting phases under increasing functional sophistication.

A full-wave Helmholtz model for continuous-wave ultrasound transmission.

PubMed

Huttunen, Tomi; Malinen, Matti; Kaipio, Jari P; White, Phillip Jason; Hynynen, Kullervo

2005-03-01

A full-wave Helmholtz model of continuous-wave (CW) ultrasound fields may offer several attractive features over widely used partial-wave approximations. For example, many full-wave techniques can be easily adjusted for complex geometries, and multiple reflections of sound are automatically taken into account in the model. To date, however, the full-wave modeling of CW fields in general 3D geometries has been avoided due to the large computational cost associated with the numerical approximation of the Helmholtz equation. Recent developments in computing capacity together with improvements in finite element type modeling techniques are making possible wave simulations in 3D geometries which reach over tens of wavelengths. The aim of this study is to investigate the feasibility of a full-wave solution of the 3D Helmholtz equation for modeling of continuous-wave ultrasound fields in an inhomogeneous medium. The numerical approximation of the Helmholtz equation is computed using the ultraweak variational formulation (UWVF) method. In addition, an inverse problem technique is utilized to reconstruct the velocity distribution on the transducer which is used to model the sound source in the UWVF scheme. The modeling method is verified by comparing simulated and measured fields in the case of transmission of 531 kHz CW fields through layered plastic plates. The comparison shows a reasonable agreement between simulations and measurements at low angles of incidence but, due to mode conversion, the Helmholtz model becomes insufficient for simulating ultrasound fields in plates at large angles of incidence.

A time reversal algorithm in acoustic media with Dirac measure approximations

NASA Astrophysics Data System (ADS)

Bretin, Élie; Lucas, Carine; Privat, Yannick

2018-04-01

This article is devoted to the study of a photoacoustic tomography model, where one is led to consider the solution of the acoustic wave equation with a source term writing as a separated variables function in time and space, whose temporal component is in some sense close to the derivative of the Dirac distribution at t  =  0. This models a continuous wave laser illumination performed during a short interval of time. We introduce an algorithm for reconstructing the space component of the source term from the measure of the solution recorded by sensors during a time T all along the boundary of a connected bounded domain. It is based at the same time on the introduction of an auxiliary equivalent Cauchy problem allowing to derive explicit reconstruction formula and then to use of a deconvolution procedure. Numerical simulations illustrate our approach. Finally, this algorithm is also extended to elasticity wave systems.

Excitation of propagating magnetization waves by microstrip antennas

NASA Astrophysics Data System (ADS)

Dmitriev, V. F.; Kalinikos, B. A.

1988-11-01

We discuss the self-consistent theory of excitation of dipole-exchange magnetization waves by microstrip antennas in a metal-dielectric-ferrite-dielectric-metal stratified structure, magnetized under an arbitrary angle to the surface. Spin-wave Green's functions are derived, describing the response of the spin-system to a spatially inhomogeneous varying magnetic field. The radiative resistance of microstrip antenna is calculated. In this case the distribution of surface current density in the antenna is found on the basis of the analytic solution of a singular integral equation. The nature of the effect of metallic screens and redistributed surface current densities in the antenna on the frequency dependence of the resistive radiation is investigated. Approximate relations are obtained, convenient for practical calculations of radiative resistance of microstrip antennas both in a free and in a screened ferromagnetic film. The theoretical calculations are verified by data of experiments carried out on monocrystalline films of iron-yttrium garnet.

Radial dependence of HF wave field strength in the BPD column. [Beam Plasma Discharge

NASA Technical Reports Server (NTRS)

Jost, R. J.; Anderson, H. R.; Bernstein, W.; Kellogg, P. J.

1982-01-01

The results of a recent set of RF frequency measurements of the beam plasma discharge (BPD) performed in order to determine a quantitative value for the field strength in the plasma frequency region of the spectrum are presented. The parallel and perpendicular components of the plasma wave electric fields inside the BPD column have comparable field strengths, on the order of 10 volts/m. The radial dependence of the field strength is very strong, decreasing by as much as 40 dB within one meter from the beam center, with the illumination or discharge column approximately one meter in diameter. The field strength inside the column increases as a function of distance along the beam at least for several meters from the gun aperture. The frequency and amplitude of the plasma wave increases with beam current. A particularly rapid increase in these parameters occurs as the beam current approaches the critical current.

Magnetic droplet soliton nucleation in oblique fields

NASA Astrophysics Data System (ADS)

Mohseni, Morteza; Hamdi, M.; Yazdi, H. F.; Banuazizi, S. A. H.; Chung, S.; Sani, S. R.; Åkerman, Johan; Mohseni, Majid

2018-05-01

We study the auto-oscillating magnetodynamics in orthogonal spin-torque nano-oscillators (STNOs) as a function of the out-of-plane (OOP) magnetic-field angle. In perpendicular fields and at OOP field angles down to approximately 50°, we observe the nucleation of a droplet. However, for field angles below 50°, experiments indicate that the droplet gives way to propagating spin waves, in agreement with our micromagnetic simulations. Theoretical calculations show that the physical mechanism behind these observations is the sign changing of spin-wave nonlinearity (SWN) by angle. In addition, we show that the presence of a strong perpendicular magnetic anisotropy free layer in the system reverses the angular dependence of the SWN and dynamics in STNOs with respect to the known behavior determined for the in-plane magnetic anisotropy free layer. Our results are of fundamental interest in understanding the rich dynamics of nanoscale solitons and spin-wave dynamics in STNOs.

Breaking Symmetry in Time-Dependent Electronic Structure Theory to Describe Spectroscopic Properties of Non-Collinear and Chiral Molecules

NASA Astrophysics Data System (ADS)

Goings, Joshua James

Time-dependent electronic structure theory has the power to predict and probe the ways electron dynamics leads to useful phenomena and spectroscopic data. Here we report several advances and extensions of broken-symmetry time-dependent electronic structure theory in order to capture the flexibility required to describe non-equilibrium spin dynamics, as well as electron dynamics for chiroptical properties and vibrational effects. In the first half, we begin by discussing the generalization of self-consistent field methods to the so-called two-component structure in order to capture non-collinear spin states. This means that individual electrons are allowed to take a superposition of spin-1/2 projection states, instead of being constrained to either spin-up or spin-down. The system is no longer a spin eigenfunction, and is known a a spin-symmetry broken wave function. This flexibility to break spin symmetry may lead to variational instabilities in the approximate wave function, and we discuss how these may be overcome. With a stable non-collinear wave function in hand, we then discuss how to obtain electronic excited states from the non-collinear reference, along with associated challenges in their physical interpretation. Finally, we extend the two-component methods to relativistic Hamiltonians, which is the proper setting for describing spin-orbit driven phenomena. We describe the first implementation of the explicit time propagation of relativistic two-component methods and how this may be used to capture spin-forbidden states in electronic absorption spectra. In the second half, we describe the extension of explicitly time-propagated wave functions to the simulation of chiroptical properties, namely circular dichroism (CD) spectra of chiral molecules. Natural circular dichroism, that is, CD in the absence of magnetic fields, originates in the broken parity symmetry of chiral molecules. This proves to be an efficient method for computing circular dichroism spectra for high density-of-states chiral molecules. Next, we explore the impact of allowing nuclear motion on electronic absorption spectra within the context of mixed quantum-classical dynamics. We show that nuclear motion modulates the electronic response, and this gives rise to infrared absorption as well as Raman scattering phenomena in the computed dynamic polarizability. Finally, we explore the accuracy of several perturbative approximations to the equation-of-motion coupled-cluster methods for the efficient and accurate prediction of electronic absorption spectra.

Elastic wave field computation in multilayered nonplanar solid structures: a mesh-free semianalytical approach.

PubMed

Banerjee, Sourav; Kundu, Tribikram

2008-03-01

Multilayered solid structures made of isotropic, transversely isotropic, or general anisotropic materials are frequently used in aerospace, mechanical, and civil structures. Ultrasonic fields developed in such structures by finite size transducers simulating actual experiments in laboratories or in the field have not been rigorously studied. Several attempts to compute the ultrasonic field inside solid media have been made based on approximate paraxial methods like the classical ray tracing and multi-Gaussian beam models. These approximate methods have several limitations. A new semianalytical method is adopted in this article to model elastic wave field in multilayered solid structures with planar or nonplanar interfaces generated by finite size transducers. A general formulation good for both isotropic and anisotropic solids is presented in this article. A variety of conditions have been incorporated in the formulation including irregularities at the interfaces. The method presented here requires frequency domain displacement and stress Green's functions. Due to the presence of different materials in the problem geometry various elastodynamic Green's functions for different materials are used in the formulation. Expressions of displacement and stress Green's functions for isotropic and anisotropic solids as well as for the fluid media are presented. Computed results are verified by checking the stress and displacement continuity conditions across the interface of two different solids of a bimetal plate and investigating if the results for a corrugated plate with very small corrugation match with the flat plate results.

Binary Black Hole Late Inspiral: Simulations for Gravitational Wave Observations

NASA Technical Reports Server (NTRS)

Baker, John G.; vanMeter, James R.; Centrella, Joan; Choi, Dae-Il; Kelly, Bernard J.; Koppitz, Michael

2006-01-01

Coalescing binary black hole mergers are expected to be the strongest gravitational wave sources for ground-based interferometers, such as the LIGO, VIRGO, and GEO600, as well as the spacebased interferometer LISA. Until recently it has been impossible to reliably derive the predictions of General Relativity for the final merger stage, which takes place in the strong-field regime. Recent progress in numerical relativity simulations is, however, revolutionizing our understanding of these systems. We examine here the specific case of merging equal-mass Schwarzschild black holes in detail, presenting new simulations in which the black holes start in the late inspiral stage on orbits with very low eccentricity and evolve for approximately 1200M through approximately 7 orbits before merging. We study the accuracy and consistency of our simulations and the resulting gravitational waveforms, which encompass approximately 14 cycles before merger, and highlight the importance of using frequency (rather than time) to set the physical reference when comparing models. Matching our results to PN calculations for the earlier parts of the inspiral provides a combined waveform with less than half a cycle of accumulated phase error through the entire coalescence. Using this waveform, we calculate signal-to-noise ratios (SNRs) for iLIGO, adLIGO, and LISA, highlighting the contributions from the late-inspiral and merger-ringdown parts of the waveform which can now be simulated numerically. Contour plots of SNR as a function of z and M show that adLIGO can achieve SNR 2 10 for some IMBBHs out to z approximately equals 1, and that LISA can see MBBHs in the range 3 x 10(exp 4) approximately < M/Mo approximately < 10(exp 7) at SNR > 100 out to the earliest epochs of structure formation at z > 15.

Hartree-Fock theory of the inhomogeneous electron gas at a jellium metal surface: Rigorous upper bounds to the surface energy and accurate work functions

NASA Astrophysics Data System (ADS)

Sahni, V.; Ma, C. Q.

1980-12-01

The inhomogeneous electron gas at a jellium metal surface is studied in the Hartree-Fock approximation by Kohn-Sham density functional theory. Rigorous upper bounds to the surface energy are derived by application of the Rayleigh-Ritz variational principle for the energy, the surface kinetic, electrostatic, and nonlocal exchange energy functionals being determined exactly for the accurate linear-potential model electronic wave functions. The densities obtained by the energy minimization constraint are then employed to determine work-function results via the variationally accurate "displaced-profile change-in-self-consistent-field" expression. The theoretical basis of this non-self-consistent procedure and its demonstrated accuracy for the fully correlated system (as treated within the local-density approximation for exchange and correlation) leads us to conclude these results for the surface energies and work functions to be essentially exact. Work-function values are also determined by the Koopmans'-theorem expression, both for these densities as well as for those obtained by satisfaction of the constraint set on the electrostatic potential by the Budd-Vannimenus theorem. The use of the Hartree-Fock results in the accurate estimation of correlation-effect contributions to these surface properties of the nonuniform electron gas is also indicated. In addition, the original work and approximations made by Bardeen in this attempt at a solution of the Hartree-Fock problem are briefly reviewed in order to contrast with the present work.

Monitoring the effect of mild ischemia with a built-in light-emitting diode contact lens electrode and a low-cost custom-made apparatus.

PubMed

Fleischman, A; Parvari, U; Oron, Y; Geyer, O

2012-06-01

Electroretinography (ERG) is widely used in clinical work and research to assess the retinal function. We evaluated an easy to build ERG setup adapted for small animals comprising two contact lens electrodes with a built-in light-emitting diode and a custom-made amplification system. The system's sensitivity was tested by monitoring ERG in albino rat eyes subjected to mild ischemia. Flash ERG was recorded by two contact lens electrodes positioned on the rat's corneas and used alternately as test or reference. The a- and b-wave amplitudes, a-wave latency, b-wave implicit time and oscillatory potentials (OPs) were analyzed. Ischemia was achieved by elevating the intraocular pressure in the eye's anterior chamber. ERG was recorded on post-ischemia (PI) days -1, 1, 3 and 7. Morphological changes were analyzed on hematoxylin/eosin stained 5 µm sections of control 7d PI retinas. In control eyes, ERG exhibited a pattern similar to a standard recording. Retinas subjected to mild ischemia preserved ordered layered morphology, exhibiting approximately 30% loss of ganglion cells and no changes in gross morphology. By day 3 PI, ischemia caused an increase in the a-wave amplitude (from 34.9 ± 2.7 to 45.4 ± 4.3 µV), a decrease in the b-wave amplitude (from 248 ± 13 to 162 ± 8 µV), an increase in a-wave latency (from 11.1 ± 0.3 to 17.3 ± 1.4 ms) and b-wave implicit time (from 81.0 ± 1.6 to 90.0 ± 2.5 ms), and attenuation of OPs. The described setup proved sensitive and reliable for evaluating subtle changes in the retinal function in small animals.

Enhanced NMR Discrimination of Pharmaceutically Relevant Molecular Crystal Forms through Fragment-Based Ab Initio Chemical Shift Predictions.

PubMed

Hartman, Joshua D; Day, Graeme M; Beran, Gregory J O

2016-11-02

Chemical shift prediction plays an important role in the determination or validation of crystal structures with solid-state nuclear magnetic resonance (NMR) spectroscopy. One of the fundamental theoretical challenges lies in discriminating variations in chemical shifts resulting from different crystallographic environments. Fragment-based electronic structure methods provide an alternative to the widely used plane wave gauge-including projector augmented wave (GIPAW) density functional technique for chemical shift prediction. Fragment methods allow hybrid density functionals to be employed routinely in chemical shift prediction, and we have recently demonstrated appreciable improvements in the accuracy of the predicted shifts when using the hybrid PBE0 functional instead of generalized gradient approximation (GGA) functionals like PBE. Here, we investigate the solid-state 13 C and 15 N NMR spectra for multiple crystal forms of acetaminophen, phenobarbital, and testosterone. We demonstrate that the use of the hybrid density functional instead of a GGA provides both higher accuracy in the chemical shifts and increased discrimination among the different crystallographic environments. Finally, these results also provide compelling evidence for the transferability of the linear regression parameters mapping predicted chemical shieldings to chemical shifts that were derived in an earlier study.

Enhanced NMR Discrimination of Pharmaceutically Relevant Molecular Crystal Forms through Fragment-Based Ab Initio Chemical Shift Predictions

PubMed Central

2016-01-01

Chemical shift prediction plays an important role in the determination or validation of crystal structures with solid-state nuclear magnetic resonance (NMR) spectroscopy. One of the fundamental theoretical challenges lies in discriminating variations in chemical shifts resulting from different crystallographic environments. Fragment-based electronic structure methods provide an alternative to the widely used plane wave gauge-including projector augmented wave (GIPAW) density functional technique for chemical shift prediction. Fragment methods allow hybrid density functionals to be employed routinely in chemical shift prediction, and we have recently demonstrated appreciable improvements in the accuracy of the predicted shifts when using the hybrid PBE0 functional instead of generalized gradient approximation (GGA) functionals like PBE. Here, we investigate the solid-state 13C and 15N NMR spectra for multiple crystal forms of acetaminophen, phenobarbital, and testosterone. We demonstrate that the use of the hybrid density functional instead of a GGA provides both higher accuracy in the chemical shifts and increased discrimination among the different crystallographic environments. Finally, these results also provide compelling evidence for the transferability of the linear regression parameters mapping predicted chemical shieldings to chemical shifts that were derived in an earlier study. PMID:27829821

Analytic expressions for ULF wave radiation belt radial diffusion coefficients

PubMed Central

Ozeke, Louis G; Mann, Ian R; Murphy, Kyle R; Jonathan Rae, I; Milling, David K

2014-01-01

We present analytic expressions for ULF wave-derived radiation belt radial diffusion coefficients, as a function of L and Kp, which can easily be incorporated into global radiation belt transport models. The diffusion coefficients are derived from statistical representations of ULF wave power, electric field power mapped from ground magnetometer data, and compressional magnetic field power from in situ measurements. We show that the overall electric and magnetic diffusion coefficients are to a good approximation both independent of energy. We present example 1-D radial diffusion results from simulations driven by CRRES-observed time-dependent energy spectra at the outer boundary, under the action of radial diffusion driven by the new ULF wave radial diffusion coefficients and with empirical chorus wave loss terms (as a function of energy, Kp and L). There is excellent agreement between the differential flux produced by the 1-D, Kp-driven, radial diffusion model and CRRES observations of differential electron flux at 0.976 MeV—even though the model does not include the effects of local internal acceleration sources. Our results highlight not only the importance of correct specification of radial diffusion coefficients for developing accurate models but also show significant promise for belt specification based on relatively simple models driven by solar wind parameters such as solar wind speed or geomagnetic indices such as Kp. Key Points Analytic expressions for the radial diffusion coefficients are presented The coefficients do not dependent on energy or wave m value The electric field diffusion coefficient dominates over the magnetic PMID:26167440

Shallow crustal radial anisotropy beneath the Tehran basin of Iran from seismic ambient noise tomography

NASA Astrophysics Data System (ADS)

Shirzad, Taghi; Shomali, Z. Hossein

2014-06-01

We studied the shear wave velocity structure and radial anisotropy beneath the Tehran basin by analyzing the Rayleigh wave and Love wave empirical Green's functions obtained from cross-correlation of seismic ambient noise. Approximately 199 inter-station Rayleigh and Love wave empirical Green's functions with sufficient signal-to-noise ratios extracted from 30 stations with various sensor types were used for phase velocity dispersion analysis of periods ranging from 1 to 7 s using an image transformation analysis technique. Dispersion curves extracted from the phase velocity maps were inverted based on non-linear damped least squares inversion method to obtain a quasi-3D model of crustal shear wave velocities. The data used in this study provide an unprecedented opportunity to resolve the spatial distribution of radial anisotropy within the uppermost crust beneath the Tehran basin. The quasi-3D shear wave velocity model obtained in this analysis delineates several distinct low- and high-velocity zones that are generally separated by geological boundaries. High-shear-velocity zones are located primarily around the mountain ranges and extend to depths of 2.0 km, while the low-shear-velocity zone is located near regions with sedimentary layers. In the shallow subsurface, our results indicate strong radial anisotropy with negative magnitude (VSV > VSH) primarily associated with thick sedimentary deposits, reflecting vertical alignment of cracks. With increasing depth, the magnitude of the radial anisotropy shifts from predominantly negative (less than -10%) to predominantly positive (greater than 5%). Our results show a distinct change in radial anisotropy between the uppermost sedimentary layer and the bedrock.

Features in the speckle correlations of light scattered from volume-disordered dielectric media

NASA Astrophysics Data System (ADS)

Malyshkin, V.; McGurn, A. R.; Maradudin, A. A.

1999-03-01

A diagrammatic perturbation theory approach, based on a scalar wave treatment, is used to study the scattering of light of frequency ω from a volume disordered dielectric medium. The dielectric medium is described by a position-dependent dielectric constant of the form ɛ(r-->)=ɛ(ω)+δɛ(r-->), where ɛ(ω) does not depend on r-->, and δɛ(r-->) is a zero-mean Gaussian random process defined by <δɛ(r-->)δɛ(r-->')>=σ2 exp(-\\|r-->-r-->'\\|2/a2), where the angle brackets denote an average over the ensemble of realizations of δɛ(r-->), a is the correlation length of the disorder, and σ is the root mean square deviation of the dielectric constant from its average value ɛ(ω). The speckle correlation function C(q-->,k-->\\|q-->',k-->')=<[I(q-->\\|k-->)-\\|k-->)>][I(q-->'\\|k-->')-'\\|k-->')]> where I(q-->\\|k-->) is proportional to the differential-scattering coefficient for the scattering of light of incident wave vector k--> into light of wave vector q--> is computed. In these calculations the contributions associated with both ladder and maximally crossed diagrams are summed in a Feynman diagram treatment of the speckle correlator, in the approximation that only s-wave-scattering terms are retained. Results are presented for the differential-scattering coefficient of light scattered from the disordered medium, which displays the phenomenon of enhanced backscattering, and for the correlator C in the approximation where C=C(1)+C(10)+C(1.5). The contribution C(1) is proportional to δ(q-->-k-->-q-->'+k-->') and describes the memory and time-reversed memory effects. C(10) is proportional to δ(q-->-k-->+q-->'-k-->'), while C(1.5) is unrestricted in its dependence on q-->,k-->,q-->',k-->'. The latter two contributions have recently been treated in the scattering of light from randomly rough surfaces, but have not been previously treated in the scattering of light by volume disordered media. A number of peaks associated with resonant processes are observed in C(1.5) considered as a function of the wave vectors of the incident and scattered light.

Solar Energetic Particle Variations

NASA Technical Reports Server (NTRS)

Reames, D. V.

2003-01-01

In the largest solar energetic-particle (SEP) events, acceleration occurs at shock waves driven out from the Sun by coronal mass ejections (CMEs). In fact, the highest proton intensities directly measured near Earth at energies up to approximately 1 GeV occur at the time of passage of shocks, which arrive about a day after the CMEs leave the Sun. CME-driven shocks expanding across magnetic fields can fill over half of the heliosphere with SEPs. Proton-generated Alfven waves trap particles near the shock for efficient acceleration but also throttle the intensities at Earth to the streaming limit early in the events. At high energies, particles begin to leak from the shock and the spectrum rolls downward to form an energy-spectral 'knee' that can vary in energy from approximately 1 MeV to approximately 1 GeV in different events. All of these factors affect the radiation dose as a function of depth and latitude in the Earth's atmosphere and the risk to astronauts and equipment in space. SEP ionization of the polar atmosphere produces nitrates that precipitate to become trapped in the polar ice. Observations of nitrate deposits in ice cores reveal individual large SEP events and extend back approximately 400 years. Unlike sunspots, SEP events follow the approximately 80-100-year Gleissberg cycle rather faithfully and are now at a minimum in that cycle. The largest SEP event in the last 400 years appears to be related to the flare observed by Carrington in 1859, but the probability of SEP events with such large fluences falls off sharply because of the streaming limit.

Properties of Langmuir wave bursts associated with magnetic holes

NASA Technical Reports Server (NTRS)

MacDowall, R. J.; Lin, N.; Kellogg, P. J.; Phillips, J. L.; Neugebauer, M.; Balogh, A.; Forsyth, R. J.

1995-01-01

The radio and plasma wave receivers on the Ulysses spacecraft have detected thousands of short-duration bursts of waves at approximately the electron plasma frequency. These wave events believed to be Langmuir waves are usually less than approximately 5 minutes in duration. They occur in or at the boundaries of depletions in the magnetic field amplitude known as magnetic holes. Using the 16 sec time resolution provided by the plasma frequency receiver, it is possible to examine the density structure inside of magnetic holes. Even higher time resolutions are sometimes available from the radio receiver data. The Ulysses observations show that these wave bursts occur more frequently at high heliographic latitudes; the occurrence rates depend on both latitude and distance from the Sun. We review the statistics for the wave events, compare them to magnetic and plasma parameters, and review the reasons for the more frequent occurrence at high heliographic latitudes.

Alfvén Wave Reflection and Turbulent Heating in the Solar Wind from 1 Solar Radius to 1 AU: An Analytical Treatment

NASA Astrophysics Data System (ADS)

Chandran, Benjamin D. G.; Hollweg, Joseph V.

2009-12-01

We study the propagation, reflection, and turbulent dissipation of Alfvén waves in coronal holes and the solar wind. We start with the Heinemann-Olbert equations, which describe non-compressive magnetohydrodynamic fluctuations in an inhomogeneous medium with a background flow parallel to the background magnetic field. Following the approach of Dmitruk et al., we model the nonlinear terms in these equations using a simple phenomenology for the cascade and dissipation of wave energy and assume that there is much more energy in waves propagating away from the Sun than waves propagating toward the Sun. We then solve the equations analytically for waves with periods of hours and longer to obtain expressions for the wave amplitudes and turbulent heating rate as a function of heliocentric distance. We also develop a second approximate model that includes waves with periods of roughly one minute to one hour, which undergo less reflection than the longer-period waves, and compare our models to observations. Our models generalize the phenomenological model of Dmitruk et al. by accounting for the solar wind velocity, so that the turbulent heating rate can be evaluated from the coronal base out past the Alfvén critical point—that is, throughout the region in which most of the heating and acceleration occurs. The simple analytical expressions that we obtain can be used to incorporate Alfvén-wave reflection and turbulent heating into fluid models of the solar wind.

A rational explanation of wave-particle duality of light

NASA Astrophysics Data System (ADS)

Rashkovskiy, S. A.

2013-10-01

The wave-particle duality is a fundamental property of the nature. At the same time, it is one of the greatest mysteries of modern physics. This gave rise to a whole direction in quantum physics - the interpretation of quantum mechanics. The Wiener experiments demonstrating the wave-particle duality of light are discussed. It is shown that almost all interpretations of quantum mechanics allow explaining the double-slit experiments, but are powerless to explain the Wiener experiments. The reason of the paradox, associated with the wave-particle duality is analyzed. The quantum theory consists of two independent parts: (i) the dynamic equations describing the behavior of a quantum object (for example, the Schrodinger or Maxwell equations), and (ii) the Born's rule, the relation between the wave function and the probability of finding the particle at a given point. It is shown that precisely the Born's rule results in paradox in explaining the wave-particle duality. In order to eliminate this paradox, we propose a new rational interpretation of the wave-particle duality and associated new rule, connecting the corpuscular and wave properties of quantum objects. It is shown that this new rational interpretation of the wave-particle duality allows using the classic images of particle and wave in explaining the quantum mechanical and optical phenomena, does not result in paradox in explaining the doubleslit experiments and Wiener experiments, and does not contradict to the modern quantum mechanical concepts. It is shown that the Born's rule follows immediately from proposed new rules as an approximation.

Time-lapse joint AVO inversion using generalized linear method based on exact Zoeppritz equations

NASA Astrophysics Data System (ADS)

Zhi, L.; Gu, H.

2017-12-01

The conventional method of time-lapse AVO (Amplitude Versus Offset) inversion is mainly based on the approximate expression of Zoeppritz equations. Though the approximate expression is concise and convenient to use, it has certain limitations. For example, its application condition is that the difference of elastic parameters between the upper medium and lower medium is little and the incident angle is small. In addition, the inversion of density is not stable. Therefore, we develop the method of time-lapse joint AVO inversion based on exact Zoeppritz equations. In this method, we apply exact Zoeppritz equations to calculate the reflection coefficient of PP wave. And in the construction of objective function for inversion, we use Taylor expansion to linearize the inversion problem. Through the joint AVO inversion of seismic data in baseline survey and monitor survey, we can obtain P-wave velocity, S-wave velocity, density in baseline survey and their time-lapse changes simultaneously. We can also estimate the oil saturation change according to inversion results. Compared with the time-lapse difference inversion, the joint inversion has a better applicability. It doesn't need some assumptions and can estimate more parameters simultaneously. Meanwhile, by using the generalized linear method, the inversion is easily realized and its calculation amount is small. We use the Marmousi model to generate synthetic seismic records to test and analyze the influence of random noise. Without noise, all estimation results are relatively accurate. With the increase of noise, P-wave velocity change and oil saturation change are stable and less affected by noise. S-wave velocity change is most affected by noise. Finally we use the actual field data of time-lapse seismic prospecting to process and the results can prove the availability and feasibility of our method in actual situation.