A pair density functional theory utilizing the correlated wave function

International Nuclear Information System (INIS)

Higuchi, M; Higuchi, K

2009-01-01

We propose a practical scheme for calculating the ground-state pair density (PD) by utilizing the correlated wave function. As the correlated wave function, we adopt a linear combination of the single Slater determinants that are constructed from the solutions of the initial scheme [Higuchi M and Higuchi K 2007 Physica B 387, 117]. The single-particle equation is derived by performing the variational principle within the set of PDs that are constructed from such correlated wave functions. Since the search region of the PD is substantially extended as compared with the initial scheme, it is expected that the present scheme can cover more correlation effects. The single-particle equation is practical, and may be easily applied to actual calculations.

Augmented-plane-wave calculations on small molecules

International Nuclear Information System (INIS)

Serena, P.A.; Baratoff, A.; Soler, J.M.

1993-01-01

We have performed ab initio calculations on a wide range of small molecules, demonstrating the accuracy and flexibility of an alternative method for calculating the electronic structure of molecules, solids, and surfaces. It is based on the local-density approximation (LDA) for exchange and correlation and the nonlinear augmented-plane-wave method. Very accurate atomic forces are obtained directly. This allows for implementation of Car-Parrinello-like techniques to determine simultaneously the self-consistent electron wave functions and the equilibrium atomic positions within an iterative scheme. We find excellent agreement with the best existing LDA-based calculations and remarkable agreement with experiment for the equilibrium geometries, vibrational frequencies, and dipole moments of a wide variety of molecules, including strongly bound homopolar and polar molecules, hydrogen-bound and electron-deficient molecules, and weakly bound alkali and noble-metal dimers, although binding energies are overestimated

Light-front wave function of composite system with spin

International Nuclear Information System (INIS)

Karmanov, V.A.

1979-01-01

The method to construct the relativistic wave function with spin on the light front is developed. The spin structure of the deuteron wave function in relativistic range is found. The calculation methods are illustrated by the calculation of elastic pd-scattering cross section. The consideration carried out is equivalent to the solution of the problem of taking into account the spins and angular momenta in the parton wave functions in the infinite momentum frame

Fast plane wave density functional theory molecular dynamics calculations on multi-GPU machines

International Nuclear Information System (INIS)

Jia, Weile; Fu, Jiyun; Cao, Zongyan; Wang, Long; Chi, Xuebin; Gao, Weiguo; Wang, Lin-Wang

2013-01-01

Plane wave pseudopotential (PWP) density functional theory (DFT) calculation is the most widely used method for material simulations, but its absolute speed stagnated due to the inability to use large scale CPU based computers. By a drastic redesign of the algorithm, and moving all the major computation parts into GPU, we have reached a speed of 12 s per molecular dynamics (MD) step for a 512 atom system using 256 GPU cards. This is about 20 times faster than the CPU version of the code regardless of the number of CPU cores used. Our tests and analysis on different GPU platforms and configurations shed lights on the optimal GPU deployments for PWP-DFT calculations. An 1800 step MD simulation is used to study the liquid phase properties of GaInP

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

Science.gov (United States)

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.

Parametrization of the scattering wave functions of the Paris potential

International Nuclear Information System (INIS)

Loiseau, B.; Mathelitsch, L.

1996-10-01

The neutron-proton scattering wave functions of the Paris nucleon-nucleon potential are parametrized for partial waves of total angular momenta less than 5. The inner parts of the wave functions are approximated by polynomials with a continuous transition to the outer parts, which are given by the asymptotic regime and determined by the respective phase shifts. The scattering wave functions can then be calculated at any given energy below 400 MeV. Special attention is devoted to the zero-energy limit of the low partial waves. An easy-to-use FORTRAN program, which allows the user to calculate these parametrized wave functions, is available via electronic mail. (author)

A CALCULATION OF SEMI-EMPIRICAL ONE-ELECTRON WAVE FUNCTIONS FOR MULTI-ELECTRON ATOMS USED FOR ELEMENTARY PROCESS SIMULATION IN NONLOCAL PLASMA

Directory of Open Access Journals (Sweden)

M. V. Tchernycheva

2017-01-01

Full Text Available Subject of Research. The paper deals with development outcomes for creation method of one-electron wave functions of complex atoms, relatively simple, symmetrical for all atom electrons and free from hard computations. The accuracy and resource intensity of the approach are focused on systematic calculations of cross sections and rate constants of elementary processes of inelastic collisions of atoms or molecules with electrons (ionization, excitation, excitation transfer, and others. Method. The method is based on a set of two iterative processes. At the first iteration step the Schrödinger equation was solved numerically for the radial parts of the electron wave functions in the potential of the atomic core self-consistent field. At the second iteration step the new approximationfor the atomic core field is created that uses found solutions for all one-electron wave functions. The solution optimization for described multiparameter problem is achieved by the use of genetic algorithm. The suitability of the developed method was verified by comparing the calculation results with numerous data on the energies of atoms in the ground and excited states. Main Results. We have created the run-time version of the program for creation of sets of one-electron wave functions and calculation of the cross sections and constants of collisional transition rates in the first Born approximation. The priori available information about binding energies of the electrons for any many-particle system for creation of semi-empirical refined solutions for the one-electron wave functions can be considered at any step of this procedure. Practical Relevance. The proposed solution enables a simple and rapid preparation of input data for the numerical simulation of nonlocal gas discharge plasma. The approach is focused on the calculation of discharges in complex gas mixtures requiring inclusion in the model of a large number of elementary collisional and radiation

Symmetrized partial-wave method for density-functional cluster calculations

International Nuclear Information System (INIS)

Averill, F.W.; Painter, G.S.

1994-01-01

The computational advantage and accuracy of the Harris method is linked to the simplicity and adequacy of the reference-density model. In an earlier paper, we investigated one way the Harris functional could be extended to systems outside the limits of weakly interacting atoms by making the charge density of the interacting atoms self-consistent within the constraints of overlapping spherical atomic densities. In the present study, a method is presented for augmenting the interacting atom charge densities with symmetrized partial-wave expansions on each atomic site. The added variational freedom of the partial waves leads to a scheme capable of giving exact results within a given exchange-correlation approximation while maintaining many of the desirable convergence and stability properties of the original Harris method. Incorporation of the symmetry of the cluster in the partial-wave construction further reduces the level of computational effort. This partial-wave cluster method is illustrated by its application to the dimer C 2 , the hypothetical atomic cluster Fe 6 Al 8 , and the benzene molecule

Special software for computing the special functions of wave catastrophes

Directory of Open Access Journals (Sweden)

Andrey S. Kryukovsky

2015-01-01

Full Text Available The method of ordinary differential equations in the context of calculating the special functions of wave catastrophes is considered. Complementary numerical methods and algorithms are described. The paper shows approaches to accelerate such calculations using capabilities of modern computing systems. Methods for calculating the special functions of wave catastrophes are considered in the framework of parallel computing and distributed systems. The paper covers the development process of special software for calculating of special functions, questions of portability, extensibility and interoperability.

Electromagnetically induced nuclear beta decay calculated by a Green's function method

International Nuclear Information System (INIS)

Reiss, H.R.

1984-01-01

The transition probability for enhancement of forbidden nuclear beta decay by an applied plane-wave electromagnetic field is calculated in a nonrelativistic spinless approximation by a Green's function method. The calculation involves a stationary-phase approximation. The stationary phase points in the presence of an intense field are located in very different positions than they are in the field-free case. In order-of-magnitude terms, the results are completely consistent with an earlier, much more complete wave-function calculation which includes spin and relativistic effects. Both the present Green's function calculation and the earlier wave function calculation give electromagnetic contributions in first-forbidden nuclear beta decay matrix elements which are of order (R 0 /lambda-dash-bar/sub C/) 2 with respect to allowed decays, where R 0 is the nuclear radius and lambda-dash-bar/sub C/ is the electron Compton wavelength

Calculation of scalar products of wave functions and form factors in the framework of the algebraic Bethe ansatz

International Nuclear Information System (INIS)

Slavnov, N.A.

1989-01-01

The Bethe ansatz method is widely used to investigate two-dimensional completely integrable models. In the framework of the quantum inverse scattering method it has proved to be possible to construct an algebraic scheme of the Bethe ansatz, and this has been successfully applied to calculation of correlation functions. One of the important questions of the method is that of the scalar products of the wave functions. In particular, knowledge of the properties of the scalar products is necessary for investigating the form factors and correlation function. In the present paper the author considers a generalized model with R matrix of the model of the nonlinear Schroedinger equation. The main formulas and notation are given in Sec. 2. In Sec. 3 he calculates the scalar product of an arbitrary function and an eigenfunction of the Hamiltonian. The generalized two-site model is introduced in Sec. 4. In Sec. 5 he calculates the form factor of the particle number operator

Expansion of continuum functions on resonance wave functions and amplitudes

International Nuclear Information System (INIS)

Bang, J.; Gareev, F.A.; Gizzatkulov, M.H.; Goncharov, S.A.

1978-01-01

To overcome difficulties encountered with wave functions of continuum spectrum (for example, in a shell model with continuum) the pole expansion (by the Mittag-Leffler theorem) of wave functions, scattering amplitudes and the Green functions with positive energies are considered. It is shown that resonance functions (the Gamov functions) form a complete set over which the continuum functions could be expanded. The general view of these expansions for final potentials and for the Coulomb repulsion potential are obtained and discussed. It is shown that the application of the method to nuclear structure calculations leads to simple algebraic equations

Rapidity resummation for B-meson wave functions

Directory of Open Access Journals (Sweden)

Shen Yue-Long

2014-01-01

Full Text Available Transverse-momentum dependent (TMD hadronic wave functions develop light-cone divergences under QCD corrections, which are commonly regularized by the rapidity ζ of gauge vector defining the non-light-like Wilson lines. The yielding rapidity logarithms from infrared enhancement need to be resummed for both hadronic wave functions and short-distance functions, to achieve scheme-independent calculations of physical quantities. We briefly review the recent progress on the rapidity resummation for B-meson wave functions which are the key ingredients of TMD factorization formulae for radiative-leptonic, semi-leptonic and non-leptonic B-meson decays. The crucial observation is that rapidity resummation induces a strong suppression of B-meson wave functions at small light-quark momentum, strengthening the applicability of TMD factorization in exclusive B-meson decays. The phenomenological consequence of rapidity-resummation improved B-meson wave functions is further discussed in the context of B → π transition form factors at large hadronic recoil.

ESTIMA, Neutron Width Level Spacing, Neutron Strength Function of S- Wave, P-Wave Resonances

International Nuclear Information System (INIS)

Fort, E.

1982-01-01

1 - Description of problem or function: ESTIMA calculates level spacing and neutron strength function of a mixed sequence of s- and p-wave resonances given a set of neutron widths as input parameters. Three algorithms are used, two of which calculate s-wave average parameters and assume that the reduced widths obey a Porter-Thomas distribution truncated by a minimum detection threshold. The third performs a maximum likelihood fit to a truncated chi-squared distribution of any specified number of degrees of freedom, i.e. it can be used for calculating s-wave or p-wave average parameters. Resonances of undeclared angular orbital momentum are divided into groups of probable s-wave and probable p-wave by a simple application of Bayes' Theorem. 2 - Method of solution: Three algorithms are used: i) GAMN method, based on simple moments properties of a Porter-Thomas distribution. ii) Missing Level Estimator, a simplified version of the algorithm used by the program BAYESZ. iii) ESTIMA, a maximum likelihood fit. 3 - Restrictions on the complexity of the problem: A maximum of 400 resonances is allowed in the version available from NEADB, however this restriction can be relaxed by increasing array dimensions

The deuteron bound state wave function with tensor forces

International Nuclear Information System (INIS)

Takemasa, Tadashi

1991-01-01

A FORTRAN program named DEUTERON is developed to calculate the binding energy and wave function of a deuteron, when the interaction between two nucleons is described in terms of central, tensor, spin-orbit, and quadratic LS potentials with or without a hard core. An important use of the program is to provide the deuteron wave function required in nuclear reaction calculations involving a deuteron. Also, this program may be employed in nuclear Hartree-Fock calculations using an effective nucleon-nucleon interaction with a tensor component. (author)

On the construction of translationally invariant deformed wave functions

International Nuclear Information System (INIS)

Guardiola, R.

1975-01-01

Translationally invariant nuclear wave functions are constructed from deformed harmonic oscillator shell-model wave functions, with an exact projection of angular momentum quantum numbers. It is shown that the computation of matrix elements with the translationally invariant wave functions is as simple as the standard calculation, and formulae are obtained for (i) the potential energy, (ii) the kinetic energy and rms radius, and (iii) the charge form factor. (Auth.)

On the use of a Hamiltonian with projected potential for the calculation of scattering wave functions : Methods and general properties

International Nuclear Information System (INIS)

Colle, R.; Simonucci, S.

1996-01-01

The theoretical framework of a method that utilizes a projected potential operator to construct scattering wave functions is presented. Theorems and spectral properties of a Hamiltonian with the potential energy operator represented in terms of L'2(R'3)-functions are derived. The computational advantages offered by the method for calculating spectroscopic quantities, like resonance energies, decay probabilities and photoionization cross-sections, are discussed

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

Science.gov (United States)

Huang, K.-N.

1977-01-01

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

Multiquark masses and wave functions through modified Green's function Monte Carlo method

International Nuclear Information System (INIS)

Kerbikov, B.O.; Polikarpov, M.I.; Shevchenko, L.V.

1987-01-01

The Modified Green's function Monte Carlo method (MGFMC) is used to calculate the masses and ground-state wave functions of multiquark systems in the potential model. The previously developed MGFMC is generalized in order to treat systems containing quarks with inequal masses. The obtained results are presented with the Cornell potential for the masses and the wave functions of light and heavy flavoured baryons and multiquark states (N=6, 9, 12) made of light quarks

The Positron-Electron Correlation Energy In ZnO Calculated With The Modified Single Wave Function Of Positron

International Nuclear Information System (INIS)

Chau Van Tao; Trinh Hoa Lang; Le Hoang Chien; Nguyen Huu Loc; Nguyen Anh Tuan

2011-01-01

Positron-electron correlation energy of the ZnO - positron system is studied on assumption that positron binds with the outer shell electrons of Zinc and Oxygen to form the pseudo ZnO - positron molecule before it annihilates with one of these electrons. In this work, the single wave function for positron is form by LCAO approximation and is modified according to the principle of linear superposition, and by using Variational Quantum Monte Carlo method (VQMC) [7] the correlation energy of this system is estimated with the value E c e-p = - 9.3 ± 1.1 eV. In the theoretical aspect it turns out that this result is more reasonable and closer to those of other methods [3] than the one which is done without modifying the wave function of positron [1]. To confirm this legitimate approach, however, the further calculations of positron annihilation rate in ZnO have to be carried out in our next work. (author)

Role of various Dirac covariants in the BS wave functions in decay constant calculations of pseudoscalar mesons using a power counting scheme

International Nuclear Information System (INIS)

Bhatnagar, S.; Mahecha, J.

2008-09-01

We have employed the framework of Bethe-Salpeter equation under Covariant Instantaneous Ansatz to calculate the leptonic decay constants of unequal mass pseudoscalar mesons. In the Dirac structure of BS wave function, the covariants are incorporated from their complete set in accordance with a recently proposed power counting rule, order-by-order in powers of inverse of meson mass. The decay constants are calculated incorporating both Leading Order (LO) as well as Next-to-leading Order (NLO) Dirac covariants. The contribution of both LO as well as NLO covariants to decay constants are studied in detail in this paper. The results are found to improve dramatically, and hence validating the power counting rule which also provides a practical means of incorporating Dirac covariants in the BS wave function of a hadron. (author)

A convenient analytical form for the triton wave function

International Nuclear Information System (INIS)

Hajduk, C.; Green, A.M.; Sainio, M.E.

1979-01-01

The triton wave function obtained by solving the Faddeev equations with the Reid soft core potential is parametrized in a symmetrized cluster form. As a test the 3 He charge form factor is calculated for the exact and the parametrized wave functions and reasonable agreement between the two is found. (author)

Neutrino wave function and oscillation suppression

International Nuclear Information System (INIS)

Dolgov, A.D.; Lychkovskiy, O.V.; Mamonov, A.A.; Okun, L.B.; Schepkin, M.G.

2005-01-01

We consider a thought experiment, in which a neutrino is produced by an electron on a nucleus in a crystal. The wave function of the oscillating neutrino is calculated assuming that the electron is described by a wave packet. If the electron is relativistic and the spatial size of its wave packet is much larger than the size of the crystal cell, then the wave packet of the produced neutrino has essentially the same size as the wave packet of the electron. We investigate the suppression of neutrino oscillations at large distances caused by two mechanisms: (1) spatial separation of wave packets corresponding to different neutrino masses; (2) neutrino energy dispersion for given neutrino mass eigenstates. We resolve the contributions of these two mechanisms. (orig.)

Performance of wave function and density functional methods for water hydrogen bond spin-spin coupling constants.

Science.gov (United States)

García de la Vega, J M; Omar, S; San Fabián, J

2017-04-01

Spin-spin coupling constants in water monomer and dimer have been calculated using several wave function and density functional-based methods. CCSD, MCSCF, and SOPPA wave functions methods yield similar results, specially when an additive approach is used with the MCSCF. Several functionals have been used to analyze their performance with the Jacob's ladder and a set of functionals with different HF exchange were tested. Functionals with large HF exchange appropriately predict 1 J O H , 2 J H H and 2h J O O couplings, while 1h J O H is better calculated with functionals that include a reduced fraction of HF exchange. Accurate functionals for 1 J O H and 2 J H H have been tested in a tetramer water model. The hydrogen bond effects on these intramolecular couplings are additive when they are calculated by SOPPA(CCSD) wave function and DFT methods. Graphical Abstract Evaluation of the additive effect of the hydrogen bond on spin-spin coupling constants of water using WF and DFT methods.

Calculation of the pion-nucleon double spectral functions and applications

International Nuclear Information System (INIS)

Grether, D.

1986-01-01

In the present thesis the latest results from pion-pion and pion-nucleon phase analyses are applied in order to calculate the pion-nucleon double spectral functions which belong to the elastic unitarity in the t-channel. The equivalence of the partial wave projection of these spectral functions in the s-channel with the elastic t-channel unitarity is extensively discussed. After we summarize the aspects of the pion-nucleon system seeming in this connection interesting we discuss the Mandelstam method for the calculation of the spectral functions by means of the elastic t-channel unitarity as well as the applied input and present the results. Thereafter we use these results in order to calculate by means of a fixed t-channel dispersion relation the real parts of the t-channel cuts. Partial wave projections into the t-channel are proved as equivalent to the elastic t-channel unitarity. We study the compatibility of the asymptotic behaviour of the spectral functions relative to the energy with current Regge pole models. Finally we use our results in order to calculate the pion-nucleon partial waves by means of their Froissart-Gribov representations which follow from their analyticity at fixed energy. (orig./HSI) [de

On relation of momenta of structure functions of the composite systems with their simultaneous wave functions

International Nuclear Information System (INIS)

Linkevich, A.D.; Savrin, V.I.; Sanadze, V.V.; Skachkov, N.B.

1984-01-01

Calculation of hadron structure function (SF) comprising point objects is carried out. The obtained hadron SF is expressed by means of simultaneous relativistic wave functions of a composite particle. Exact calculation of hadron SF momenta in simultaneous formulation of quantum field theory off-energy surface is conducted. The given calculation of hadron SF is shown to result in their dependence on momentum transferred square (or square of total vector of energy-momentum of Compton scattering on a quark) whih is determined by the set of simultaneous hadron wave functions as bound state of quark (partons) in the considered case of non-structural quarks

Semiclassical initial value treatment of wave functions

International Nuclear Information System (INIS)

Kay, Kenneth G.

2010-01-01

A semiclassical initial value approximation for time-independent wave functions, previously derived for integrable systems, is rederived in a form which allows it to be applied to more general systems. The wave function is expressed as an integral over a Lagrangian manifold that is constructed by propagating trajectories from an initial manifold formed on a Poincare surface. Even in the case of bound, integrable systems, it is unnecessary to identify action-angle variables or construct quantizing tori. The approximation is numerically tested for separable and highly chaotic two-dimensional quartic oscillator systems. For the separable (but highly anharmonic) system, the accuracy of the approximation is found to be excellent: overlaps of the semiclassical wave functions with the corresponding quantum wave functions exceed 0.999. For the chaotic system, semiclassical-quantum overlaps are found to range from 0.989 to 0.994, indicating accuracy that is still very good, despite the short classical trajectories used in the calculations.

Photon wave function

OpenAIRE

Bialynicki-Birula, Iwo

2005-01-01

Photon wave function is a controversial concept. Controversies stem from the fact that photon wave functions can not have all the properties of the Schroedinger wave functions of nonrelativistic wave mechanics. Insistence on those properties that, owing to peculiarities of photon dynamics, cannot be rendered, led some physicists to the extreme opinion that the photon wave function does not exist. I reject such a fundamentalist point of view in favor of a more pragmatic approach. In my view, t...

Connection of relativistic and nonrelativistic wave functions in the calculation of leptonic widths

International Nuclear Information System (INIS)

Durand, B.; Durand, L.

1984-01-01

We generalize our previous JWKB relations between the relativistic qq-bar wave function at the origin and (a) the inverse density of states of the qq-bar system and (b) the nonrelativistic qq-bar wave function at the origin, to the case of potentials with a Coulomb singularity. We show that the square of the Bethe-Salpeter wave function at the the origin is given approximately for 1 - states by for M/sub n/>2m/sub q/, where F(v) = (4πα/sub s//3v)[1-exp(-4πα /sub s//3v)] -1 is the usual Coulomb factor and g(v)approx. =1 is associated with the lowest-order gluonic radiative corrections. We present numerical evidence for the remarkable accuracy of these relations, which have important implications for the use of nonrelativistic potential models to describe quarkonium systems. We also discuss some subtleties in the v and α/sub s/ dependence of corrections to leptonic widths

Conformal invariance and pion wave functions of nonleading twist

International Nuclear Information System (INIS)

Braun, V.M.; Filyanov, I.E.

1989-01-01

The restrictions are studied for the general structure of pion wave functions of twist 3 and twist 4 imposed by the conformal symmetry and the equations of motion. A systematic expansion of wave functions in the conformal spin is built and the first order corrections to asymptotic formulae are calculated by the QCD sum rule method. In particular, we have found a multiplicatively renormalizable contribution into the two-particle wave function of twist 4 which cannot be expanded in a finite set of Gegenbauer polynomials. 19 refs.; 5 figs

Nonlinear optimization method of ship floating condition calculation in wave based on vector

Science.gov (United States)

Ding, Ning; Yu, Jian-xing

2014-08-01

Ship floating condition in regular waves is calculated. New equations controlling any ship's floating condition are proposed by use of the vector operation. This form is a nonlinear optimization problem which can be solved using the penalty function method with constant coefficients. And the solving process is accelerated by dichotomy. During the solving process, the ship's displacement and buoyant centre have been calculated by the integration of the ship surface according to the waterline. The ship surface is described using an accumulative chord length theory in order to determine the displacement, the buoyancy center and the waterline. The draught forming the waterline at each station can be found out by calculating the intersection of the ship surface and the wave surface. The results of an example indicate that this method is exact and efficient. It can calculate the ship floating condition in regular waves as well as simplify the calculation and improve the computational efficiency and the precision of results.

A Stream Function Theory Based Calculation of Wave Kinematics for Very Steep Waves Using a Novel Non-linear Stretching Technique

DEFF Research Database (Denmark)

Stroescu, Ionut Emanuel; Sørensen, Lasse; Frigaard, Peter Bak

2016-01-01

A non-linear stretching method was implemented for stream function theory to solve wave kinematics for physical conditions close to breaking waves in shallow waters, with wave heights limited by the water depth. The non-linear stretching method proves itself robust, efficient and fast, showing good...

Program for the calculation of the semiempirical radial wave functions by means of the variable Tomas-Fermi potential and for the determination of the radial integrals of the dipole transitions

International Nuclear Information System (INIS)

Kuzmitskite, L.L.

1980-01-01

The program is meant for the determination of the semiempirical radial wave functions of the positive ions and the calculation of the radial integrals of the dipole transition. The semiempirical wave functions are calculated using Tomas-Fermi potential with the variable parameter, which provides for the coincidence of the energy obtained with the ionization energy of the state under consideration. The program is written in the FORTRAN language for the BESM-6 computer

Calculations of higher twist distribution functions in the MIT bag model

International Nuclear Information System (INIS)

Signal, A.I.

1997-01-01

We calculate all twist-2, -3 and -4 parton distribution functions involving two quark correlations using the wave function of the MIT bag model. The distributions are evolved up to experimental scales and combined to give the various nucleon structure functions. Comparisons with recent experimental data on higher twist structure functions at moderate values of Q 2 give good agreement with the calculated structure functions. (orig.)

Application of CFD based wave loads in aeroelastic calculations

DEFF Research Database (Denmark)

Schløer, Signe; Paulsen, Bo Terp; Bredmose, Henrik

2014-01-01

Two fully nonlinear irregular wave realizations with different significant wave heights are considered. The wave realizations are both calculated in the potential flow solver Ocean-Wave3D and in a coupled domain decomposed potential-flow CFD solver. The surface elevations of the calculated wave...... domain decomposed potentialflow CFD solver result in different dynamic forces in the tower and monopile, despite that the static forces on a fixed monopile are similar. The changes are due to differences in the force profiles and wave steepness in the two solvers. The results indicate that an accurate...

BSATOM - package of programs for calculating the energy levels and wave functions of helium-like systems taking into account isotope effects

International Nuclear Information System (INIS)

Abrashkevich, A.G.; Abrashkevich, D.G.; Vinitskij, S.I.; Puzynin, I.V.

1989-01-01

Description of package BCATOM for calculating the energy levels and wave functions of helium-like systems in the hyperspherical adiabatic approach taking into account the isotopic effects is given. The corresponding Sturm-Liouville problems are approximated by the difference method and the high order accuracy finite element method. The obtained generalized algebraic eigenvalue problems are solved by subspace iteration method. Possibilities of the package are demonstrated by calculating the ground state characteristics of a negative hydrogen ion. 33 refs.; 1 fig

Calculation of the Wave Conditions in Nissum Bredning

DEFF Research Database (Denmark)

Svendsen, Rasmus; Frigaard, Peter

For the purpose of determining the optimal position in Nissum Bredning for placement of wave dragon, the wave energy flux in Nissum Bredning has been calculated. It has not been posible to retrieve satisfactory measured wavedata for Nissum Bredning, therefor the calculations are based on the SPM...

Four-body wave function of π3He-system at the threshold energy

International Nuclear Information System (INIS)

Pupyshev, V.V.; Rakityanskij, S.A.

1985-01-01

On the basis of approximate four-body equations the wave function of π 3 He-system is calculated at zero kinetic energy of the pion. In the case when distances between all four particles are comparable with the nucleus size a strong distortion of the wave function of (3N)-subsystem caused by the presence of the pion is found. The calculated four-body function is represented in a semianalytical form, which makes it possible to apply it in different calculations

Distorted-wave calculation of He(e,2 e) including core-exchange amplitudes

International Nuclear Information System (INIS)

Konovalov, D.A.; McCarthy, I.E.

1992-04-01

Distorted-wave Born approximation (DWBA) calculations are reported for coplanar symmetric ionization of helium at energies of 100 and 200 eV. The best possible one-configuration incident distorted wave functions together with the capture scattering have been used to produce a better agreement with absolute measurements at 100 eV compared with the previous DWBA calculations. However the discrepancy between experiment and theory at 200 eV for large angles has not been resolved by these modifications. Moreover capture scattering has been found negligible at 28.6 to 200 eV. Similar DWBA calculations for hydrogen close to the threshold are also reported. Very good agreement with experiment has been found at 17.6 eV. 20 refs., 4 figs

Hierarchical wave functions revisited

International Nuclear Information System (INIS)

Li Dingping.

1997-11-01

We study the hierarchical wave functions on a sphere and on a torus. We simplify some wave functions on a sphere or a torus using the analytic properties of wave functions. The open question, the construction of the wave function for quasi electron excitation on a torus, is also solved in this paper. (author)

Shear wave velocity model beneath CBJI station West Java, Indonesia from joint inversion of teleseismic receiver functions and surface wave dispersion

Science.gov (United States)

Simanungkalit, R. H.; Anggono, T.; Syuhada; Amran, A.; Supriyanto

2018-03-01

Earthquake signal observations around the world allow seismologists to obtain the information of internal structure of the Earth especially the Earth’s crust. In this study, we used joint inversion of receiver functions and surface wave group velocities to investigate crustal structure beneath CBJI station in West Java, Indonesia. Receiver function were calculated from earthquakes with magnitude more than 5 and at distance 30°-90°. Surface wave group velocities were calculated using frequency time analysis from earthquakes at distance of 30°- 40°. We inverted shear wave velocity model beneath the station by conducting joint inversion from receiver functions and surface wave dispersions. We suggest that the crustal thickness beneath CBJI station, West Java, Indonesia is about 35 km.

Inverse Schroedinger equation and the exact wave function

International Nuclear Information System (INIS)

Nakatsuji, Hiroshi

2002-01-01

Using the inverse of the Hamiltonian, we introduce the inverse Schroedinger equation (ISE) that is equivalent to the ordinary Schroedinger equation (SE). The ISE has the variational principle and the H-square group of equations as the SE has. When we use a positive Hamiltonian, shifting the energy origin, the inverse energy becomes monotonic and we further have the inverse Ritz variational principle and cross-H-square equations. The concepts of the SE and the ISE are combined to generalize the theory for calculating the exact wave function that is a common eigenfunction of the SE and ISE. The Krylov sequence is extended to include the inverse Hamiltonian, and the complete Krylov sequence is introduced. The iterative configuration interaction (ICI) theory is generalized to cover both the SE and ISE concepts and four different computational methods of calculating the exact wave function are presented in both analytical and matrix representations. The exact wave-function theory based on the inverse Hamiltonian can be applied to systems that have singularities in the Hamiltonian. The generalized ICI theory is applied to the hydrogen atom, giving the exact solution without any singularity problem

Introduction to Density Functional Theory: Calculations by Hand on the Helium Atom

Science.gov (United States)

Baseden, Kyle A.; Tye, Jesse W.

2014-01-01

Density functional theory (DFT) is a type of electronic structure calculation that has rapidly gained popularity. In this article, we provide a step-by-step demonstration of a DFT calculation by hand on the helium atom using Slater's X-Alpha exchange functional on a single Gaussian-type orbital to represent the atomic wave function. This DFT…

Angular momentum projection of cranked PNC wave function

International Nuclear Information System (INIS)

Han Yong

2000-01-01

In studying the properties of nuclear higher-spin states, not only the K-mixture needed to be taken into account, but also the Coriolis interaction (the cranking term) should be introduced. The cranking term breaks the time reversal symmetry, and the projection of the single-particle angular momentum on the intrinsic symmetric axis is no longer a good quantum number. This makes the theoretical calculation somewhat complicated. However, considering some intrinsic symmetry in a nucleus, it is not very difficult to apply the angular momentum projection technique to the PNC wave functions including the cranking components (the cranked PNC wave functions). The fundamental expressions for calculating the nuclear energy spectra and the electromagnetic properties are deduced and evaluated in theory, consequently the feasibility of actualizing the present scheme is made clear

Augmented wave ab initio EFG calculations: some methodological warnings

International Nuclear Information System (INIS)

Errico, Leonardo A.; Renteria, Mario; Petrilli, Helena M.

2007-01-01

We discuss some accuracy aspects inherent to ab initio electronic structure calculations in the understanding of nuclear quadrupole interactions. We use the projector augmented wave method to study the electric-field gradient (EFG) at both Sn and O sites in the prototype cases SnO and SnO 2 . The term ab initio is used in the standard context of the also called first principles methods in the framework of the Density Functional Theory. As the main contributions of EFG calculations to problems in condensed matter physics are related to structural characterizations on the atomic scale, we discuss the 'state of the art' on theoretical EFG calculations and make a brief critical review on the subject, calling attention to some fundamental theoretical aspects

Augmented wave ab initio EFG calculations: some methodological warnings

Energy Technology Data Exchange (ETDEWEB)

Errico, Leonardo A. [Departamento de Fisica-IFLP (CONICET), Facultad de Ciencias Exactas, Universidad Nacional de La Plata, CC67 (1900) La Plata (Argentina); Renteria, Mario [Departamento de Fisica-IFLP (CONICET), Facultad de Ciencias Exactas, Universidad Nacional de La Plata, CC67 (1900) La Plata (Argentina); Petrilli, Helena M. [Instituto de Fisica-DFMT, Universidade de Sao Paulo, C.P. 66318, 05315-970 Sao Paulo, SP (Brazil)]. E-mail: hmpetril@macbeth.if.usp.br

2007-02-01

We discuss some accuracy aspects inherent to ab initio electronic structure calculations in the understanding of nuclear quadrupole interactions. We use the projector augmented wave method to study the electric-field gradient (EFG) at both Sn and O sites in the prototype cases SnO and SnO{sub 2}. The term ab initio is used in the standard context of the also called first principles methods in the framework of the Density Functional Theory. As the main contributions of EFG calculations to problems in condensed matter physics are related to structural characterizations on the atomic scale, we discuss the 'state of the art' on theoretical EFG calculations and make a brief critical review on the subject, calling attention to some fundamental theoretical aspects.

Wave function of the Universe in the early stage of its evolution

International Nuclear Information System (INIS)

Maydanyuk, Sergei P.

2008-01-01

In quantum cosmological models, constructed in the framework of Friedmann-Robertson-Walker metrics, a nucleation of the Universe with its further expansion is described as a tunneling transition through an effective barrier between regions with small and large values of the scale factor a at non-zero (or zero) energy. The approach for describing this tunneling consists of constructing a wave function satisfying an appropriate boundary condition. There are various ways for defining the boundary condition that lead to different estimates of the barrier penetrability and the tunneling time. In order to describe the escape from the tunneling region as accurately as possible and to construct the total wave function on the basis of its two partial solutions unambiguously, we use the tunneling boundary condition that the total wave function must represent only the outgoing wave at the point of escape from the barrier, where the following definition for the wave is introduced: the wave is represented by the wave function whose modulus changes minimally under a variation of the scale factor a. We construct a new method for a direct non-semiclassical calculation of the total stationary wave function of the Universe, analyze the behavior of this wave function in the tunneling region, near the escape point and in the asymptotic region, and estimate the barrier penetrability. We observe oscillations of the modulus of the wave function in the external region starting from the turning point which decrease with increasing of a and which are not shown in semiclassical calculations. The period of such an oscillation decreases uniformly with increasing a and can be used as a fully quantum dynamical characteristic of the expansion of the Universe. (orig.)

Analytical evaluation of integrals over Coulomb wave functions

International Nuclear Information System (INIS)

Nesbet, R.K.

1988-01-01

Indefinite integrals of products of Coulomb wave functions over the interval (r, ∞) can be evaluated by conversion to continued fractions. Examples are given of normalization and dipole transition integrals required in photoionization calculations. (orig.)

Plane-wave electronic structure calculations on a parallel supercomputer

International Nuclear Information System (INIS)

Nelson, J.S.; Plimpton, S.J.; Sears, M.P.

1993-01-01

The development of iterative solutions of Schrodinger's equation in a plane-wave (pw) basis over the last several years has coincided with great advances in the computational power available for performing the calculations. These dual developments have enabled many new and interesting condensed matter phenomena to be studied from a first-principles approach. The authors present a detailed description of the implementation on a parallel supercomputer (hypercube) of the first-order equation-of-motion solution to Schrodinger's equation, using plane-wave basis functions and ab initio separable pseudopotentials. By distributing the plane-waves across the processors of the hypercube many of the computations can be performed in parallel, resulting in decreases in the overall computation time relative to conventional vector supercomputers. This partitioning also provides ample memory for large Fast Fourier Transform (FFT) meshes and the storage of plane-wave coefficients for many hundreds of energy bands. The usefulness of the parallel techniques is demonstrated by benchmark timings for both the FFT's and iterations of the self-consistent solution of Schrodinger's equation for different sized Si unit cells of up to 512 atoms

The wave function behavior of the open topological string partition function on the conifold

International Nuclear Information System (INIS)

Kashani-Poor, Amir-Kian

2007-01-01

We calculate the topological string partition function to all genus on the conifold, in the presence of branes. We demonstrate that the partition functions for different brane backgrounds (smoothly connected along a quantum corrected moduli space) can be interpreted as the same wave function in different polarizations. This behavior has a natural interpretation in the Chern-Simons target space description of the topological theory. Our detailed analysis however indicates that non-perturbatively, a modification of real Chern-Simons theory is required to capture the correct target space theory of the topological string. We perform our calculations in the framework of a free fermion representation of the open topological string, demonstrating that this framework extends beyond the simple C 3 geometry. The notion of a fermionic brane creation operator arises in this setting, and we study to what extent the wave function properties of the partition function can be extended to this operator

Linear density response function in the projector augmented wave method

DEFF Research Database (Denmark)

Yan, Jun; Mortensen, Jens Jørgen; Jacobsen, Karsten Wedel

2011-01-01

We present an implementation of the linear density response function within the projector-augmented wave method with applications to the linear optical and dielectric properties of both solids, surfaces, and interfaces. The response function is represented in plane waves while the single...... functions of Si, C, SiC, AlP, and GaAs compare well with previous calculations. While optical properties of semiconductors, in particular excitonic effects, are generally not well described by ALDA, we obtain excellent agreement with experiments for the surface loss function of graphene and the Mg(0001...

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

Science.gov (United States)

Ernzerhof, Matthias

2014-03-21

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

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

International Nuclear Information System (INIS)

Ernzerhof, Matthias

2014-01-01

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

Analytic perturbation theory for screened Coulomb potential: full continuum wave function

International Nuclear Information System (INIS)

Bechler, A.; Ennan, Mc J.; Pratt, R.H.

1979-01-01

An analytic perturbation theory developed previously is used to find a continuum screened-Coulomb wave function characterized by definite asymptotic momentum. This wave function satisfies an inhomogeneous partial differential equation which is solved in parabolic coordinates; the solution depends on both parabolic variables. We calculate partial wave projections of this solution and show that we can choose to add a solution of the homogeneous equation such that the partial wave projections become equal to the normalized continuum radial function found previously. However, finding the unique solution with given asymptotic linear momentum will require either using boundary conditions to determine the unique needed solution of the homogeneous equation or equivalently specifying the screened-Coulomb phase-shifts. (author)

Improved calculation of the gravitational wave spectrum from kinks on infinite cosmic strings

International Nuclear Information System (INIS)

Matsui, Yuka; Horiguchi, Koichiro; Nitta, Daisuke; Kuroyanagi, Sachiko

2016-01-01

Gravitational wave observations provide unique opportunities to search for cosmic strings. One of the strongest sources of gravitational waves is discontinuities of cosmic strings, called kinks, which are generated at points of intersection. Kinks on infinite strings are known to generate a gravitational wave background over a wide range of frequencies. In this paper, we calculate the spectrum of the gravitational wave background by numerically solving the evolution equation for the distribution function of the kink sharpness. We find that the number of kinks for small sharpness is larger than the analytical estimate used in a previous work, which makes a difference in the spectral shape. Our numerical approach enables us to make a more precise prediction on the spectral amplitude for future gravitational wave experiments.

Improved calculation of the gravitational wave spectrum from kinks on infinite cosmic strings

Energy Technology Data Exchange (ETDEWEB)

Matsui, Yuka; Horiguchi, Koichiro; Nitta, Daisuke; Kuroyanagi, Sachiko, E-mail: matsui.yuka@f.mbox.nagoya-u.ac.jp, E-mail: horiguchi.kouichirou@h.mbox.nagoya-u.ac.jp, E-mail: nitta.daisuke@g.mbox.nagoya-u.ac.jp, E-mail: kuroyanagi.sachiko@f.mbox.nagoya-u.ac.jp [Department of physics and astrophysics, Nagoya University, Nagoya, 464-8602 (Japan)

2016-11-01

Gravitational wave observations provide unique opportunities to search for cosmic strings. One of the strongest sources of gravitational waves is discontinuities of cosmic strings, called kinks, which are generated at points of intersection. Kinks on infinite strings are known to generate a gravitational wave background over a wide range of frequencies. In this paper, we calculate the spectrum of the gravitational wave background by numerically solving the evolution equation for the distribution function of the kink sharpness. We find that the number of kinks for small sharpness is larger than the analytical estimate used in a previous work, which makes a difference in the spectral shape. Our numerical approach enables us to make a more precise prediction on the spectral amplitude for future gravitational wave experiments.

BAYESZ, S-Wave, P-Wave Resonance Level Spacing and Strength Functions

International Nuclear Information System (INIS)

Moore, M.S.

1982-01-01

A - Description of problem or function: BAYESZ calculates average s- and p-wave level spacings, strength functions, and average radiation widths of a mixed sequence of s- and p-wave resonances whose parameters are supplied as input. The code is based on two physical assumptions: 1) The neutron reduced width distribution for each open channel is a chi-squared distribution with one degree of freedom, i.e. Porter-Thomas. 2) The spacing distribution follows the Gaussian Orthogonal Ensemble. This property is used, however, only to fix the s- to p-wave level density ratio as proportional to (2J+1) with a spin cut-off correction. B - Method of solution: The method used is an extension of that described by Moore et al. in reference (1), and is based on the method of moments of a truncated Porter-Thomas distribution. C - Restrictions on the complexity of the problem: Parameters for a maximum of 500 individual resonances can be specified. This restriction can be relaxed by increasing array dimensions

Double-continuum wave functions and double-photoionization cross sections of two-electron systems

International Nuclear Information System (INIS)

Tiwary, S.N.

1996-09-01

The present review briefly presents the growing experimental as well as theoretical interests in recent years in the double-continuum wave functions and double-photoionization cross sections of two-electron systems. The validity of existing double-continuum wave functions is analyzed and the importance of electronic correlations in both the initial as well as final states wave functions involved in the transition amplitude for double-photoionization process is demonstrated. At present, we do not have comprehensive and practical double-continuum wave functions which account the full correlation of two-electron in the continuum. Basic difficulties in making accurate theoretical calculations of double ionization by a single high energy photon especially in the vicinity of the threshold, where the correlation plays an important role, are discussed. Illuminating, illustrative and representative examples are presented in order to show the present status and the progress in this field. Future challenges and directions, in high-precision double-photoionization cross sections calculations, have been discussed and suggested. (author). 133 refs, 9 figs

Trinucleon wave functions from separable expansions of the N-N interaction

International Nuclear Information System (INIS)

Birrell, N.D.

1976-09-01

This work is intended to determine whether a separable expansion for the N-N interaction can be used to obtain trinucleon wave functions of high quality. The expansions used in the study are the Unitary Pole expansion of Harms, Afnan and Read, and the expansion of Adhikari and Sloan. We first compare the calculation of the RSC potential Triton binding energy with the two methods, and find that the results agree quite closely. However, while it is found necessary to use t-matrix perturbation theory to obtain the UPE result, such is not the case with the ASE, thus offering a considerable improvement on the previously used method. We then proceed to calculate the L-S coupling probabilities for the wave function, and in so doing, discover a source of inaccuracy in the work of other authors. We also find that the UPE and ASE give probabilities in good agreement with one another. The calculation of the He 3 charge form factor turns out to be the most critical judge of the accuracy of the wave function. Although both expansions give quite satisfactory results for the charge form factor, those obtained with the ASE are exceptionally pleasing. We finally apply both methods to the OBEP of Holinde and Machleidt, and find that the UPE is quite unsuitable for such application. The ASE, however, once again gives very good results, indicating the high quality of the trinucleon wave function obtained with it. (author)

Tight-binding analysis of Si and GaAs ultrathin bodies with subatomic wave-function resolution

Science.gov (United States)

Tan, Yaohua P.; Povolotskyi, Michael; Kubis, Tillmann; Boykin, Timothy B.; Klimeck, Gerhard

2015-08-01

Empirical tight-binding (ETB) methods are widely used in atomistic device simulations. Traditional ways of generating the ETB parameters rely on direct fitting to bulk experiments or theoretical electronic bands. However, ETB calculations based on existing parameters lead to unphysical results in ultrasmall structures like the As-terminated GaAs ultrathin bodies (UTBs). In this work, it is shown that more transferable ETB parameters with a short interaction range can be obtained by a process of mapping ab initio bands and wave functions to ETB models. This process enables the calibration of not only the ETB energy bands but also the ETB wave functions with corresponding ab initio calculations. Based on the mapping process, ETB models of Si and GaAs are parameterized with respect to hybrid functional calculations. Highly localized ETB basis functions are obtained. Both the ETB energy bands and wave functions with subatomic resolution of UTBs show good agreement with the corresponding hybrid functional calculations. The ETB methods can then be used to explain realistically extended devices in nonequilibrium that cannot be tackled with ab initio methods.

Calculation of the two-electron Darwin term using explicitly correlated wave functions

International Nuclear Information System (INIS)

Middendorf, Nils; Höfener, Sebastian; Klopper, Wim; Helgaker, Trygve

2012-01-01

Graphical abstract: The two-electron Darwin term is computed analytically at the MP2-F12 level of theory using density fitted integrals. Highlights: ► Two-electron Darwin term computed analytically at the MP2-F12 level. ► Darwin two-electron integrals computed using density fitting techniques. ► Two-electron Darwin term dominated by singlet pair contributions. ► Much improved basis set convergence is achieved with F12 methods. ► Interference correction works well for the two-electron Darwin term. - Abstract: This article is concerned with the calculation of the two-electron Darwin term (D2). At the level of explicitly correlated second-order perturbation theory (MP2-F12), the D2 term is obtained as an analytic energy derivative; at the level of explicitly correlated coupled-cluster theory, it is obtained from finite differences. To avoid the calculation of four-center integrals, a density-fitting approximation is applied to the D2 two-electron integrals without loss of accuracy, even though the absolute value of the D2 term is typically about 0.1 mE h . Explicitly correlated methods provide a qualitatively correct description of the short-range region around the Coulomb hole, even for small orbital basis sets. Therefore, explicitly correlated wave functions remedy the otherwise extremely slow convergence of the D2 contribution with respect to the basis-set size, yielding more accurate results than those obtained by two-point basis-set extrapolation. Moreover, we show that the interference correction of Petersson’s complete-basis-set model chemistry can be used to compute a D2 basis-set correction at the MP2-F12 level to improve standard coupled-cluster singles-and-doubles results.

N-representability of the Jastrow wave function pair density of the lowest-order.

Science.gov (United States)

Higuchi, Katsuhiko; Higuchi, Masahiko

2017-08-08

Conditions for the N-representability of the pair density (PD) are needed for the development of the PD functional theory. We derive sufficient conditions for the N-representability of the PD that is calculated from the Jastrow wave function within the lowest order. These conditions are used as the constraints on the correlation function of the Jastrow wave function. A concrete procedure to search the suitable correlation function is also presented.

ORBITALES. A program for the calculation of wave functions with an analytical central potential; ORBITALES. Programa de calculo de Funciones de Onda para una Potencial Central Analitico

Energy Technology Data Exchange (ETDEWEB)

Carretero, Yunta; Rodriguez Mayquez, E

1974-07-01

In this paper is described the objective, basis, carrying out in FORTRAN language and use of the program ORBITALES. This program calculate atomic wave function in the case of ths analytical central potential (Author) 8 refs.

Calculation of surface acoustic waves in a multilayered piezoelectric structure

International Nuclear Information System (INIS)

Zhang Zuwei; Wen Zhiyu; Hu Jing

2013-01-01

The propagation properties of the surface acoustic waves (SAWs) in a ZnO—SiO 2 —Si multilayered piezoelectric structure are calculated by using the recursive asymptotic method. The phase velocities and the electromechanical coupling coefficients for the Rayleigh wave and the Love wave in the different ZnO—SiO 2 —Si structures are calculated and analyzed. The Love mode wave is found to be predominantly generated since the c-axis of the ZnO film is generally perpendicular to the substrate. In order to prove the calculated results, a Love mode SAW device based on the ZnO—SiO 2 —Si multilayered structure is fabricated by micromachining, and its frequency responses are detected. The experimental results are found to be mainly consistent with the calculated ones, except for the slightly larger velocities induced by the residual stresses produced in the fabrication process of the films. The deviation of the experimental results from the calculated ones is reduced by thermal annealing. (semiconductor physics)

Third-order non-Coulomb correction to the S-wave quarkonium wave functions at the origin

International Nuclear Information System (INIS)

Beneke, M.; Kiyo, Y.; Schuller, K.

2008-01-01

We compute the third-order correction to the S-wave quarkonium wave functions |ψ n (0)| 2 at the origin from non-Coulomb potentials in the effective non-relativistic Lagrangian. Together with previous results on the Coulomb correction and the ultrasoft correction computed in a companion paper, this completes the third-order calculation up to a few unknown matching coefficients. Numerical estimates of the new correction for bottomonium and toponium are given

Consequences of wave function orthogonality for medium energy nuclear reactions

International Nuclear Information System (INIS)

Noble, J.V.

1978-01-01

In the usual models of high-energy bound-state to continuum transitions no account is taken of the orthogonality of the bound and continuum wave functions. This orthogonality induces considerable cancellations in the overlap integrals expressing the transition amplitudes for reactions such as (e,e'p), (γ,p), and (π,N), which are simply not included in the distorted-wave Born-approximation calculations which to date remain the only computationally feasible heirarchy of approximations. The object of this paper is to present a new formulation of the bound-state to continuum transition problem, based upon flux conservation, in which the orthogonality of wave functions is taken into account ab initio. The new formulation, while exact if exact wave functions are used, offers the possibility of using approximate wave functions for the continuum states without doing violence to the cancellations induced by orthogonality. The method is applied to single-particle states obeying the Schroedinger and Dirac equations, as well as to a coupled-channel model in which absorptive processes can be described in a fully consistent manner. Several types of absorption vertex are considered, and in the (π,N) case the equivalence of pseudoscalar and pseudovector πNN coupling is seen to follow directly from wave function orthogonality

Calculation of the Full Scattering Amplitude without Partial Wave Decomposition II

Science.gov (United States)

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.

Development of numerical methods to calculate the propagation and the absorption of the hybrid wave in tokamaks

International Nuclear Information System (INIS)

Sebelin, E.

1997-01-01

Full-wave calculations based on trial functions are carried out for solving the lower hybrid current drive problem in tokamaks. A variational method is developed and provides an efficient system to describe in a global manner both the propagation and the absorption of the electromagnetic waves in plasmas. The calculation is fully carried out in the case of circular and concentric flux surfaces. The existence and uniqueness of the solution of the wave propagation equation is mathematically proved. The first realistic simulations are performed for the high aspect ratio tokamak TRIAM-1M. It is checked that the main features of the lower-hybrid wave dynamics are well described numerically. (A.C.)

Expansions for Coulomb wave functions

NARCIS (Netherlands)

Boersma, J.

1969-01-01

In this paper we derive a number of expansions for Whittaker functions, regular and irregular Coulomb wave functions. The main result consists of a new expansion for the irregular Coulomb wave functions of orders zero and one in terms of regular Coulomb wave functions. The latter expansions are

Overlap integrals of model wave functions of 4He and 3He,3H nuclei

International Nuclear Information System (INIS)

Voloshin, N.I.; Levshin, E.B.; Fursa, A.D.

1990-01-01

Overlap integrals of wave functions 4 He nucleus and 3 He and 3 H nuclei are calculated. Two types of model wave functions are used to describe the structure of nuclei. The wace function is taken as a product of the one-particle Gaussian functions of the Gaussian type in the second case

Extended wave-packet model to calculate energy-loss moments of protons in matter

Science.gov (United States)

Archubi, C. D.; Arista, N. R.

2017-12-01

In this work we introduce modifications to the wave-packet method proposed by Kaneko to calculate the energy-loss moments of a projectile traversing a target which is represented in terms of Gaussian functions for the momentum distributions of electrons in the atomic shells. These modifications are introduced using the Levine and Louie technique to take into account the energy gaps corresponding to the different atomic levels of the target. We use the extended wave-packet model to evaluate the stopping power, the energy straggling, the inverse mean free path, and the ionization cross sections for protons in several targets, obtaining good agreements for all these quantities on an extensive energy range that covers low-, intermediate-, and high-energy regions. The extended wave-packet model proposed here provides a method to calculate in a very straightforward way all the significant terms of the inelastic interaction of light ions with any element of the periodic table.

Useful variational principle for the scattering length for the target ground-state wave function imprecisely known

International Nuclear Information System (INIS)

Blau, R.; Rosenberg, L.; Spruch, L.

1977-01-01

A minimum principle for the calculation of the scattering length, applicable when the ground-state wave function of the target system is known precisely, has been available for some time. When, as is almost always the case, the target wave function is imprecisely known, a minimum principle is available but the simple minimum principle noted above is not applicable. Further, as recent calculations show, numerical instabilities usually arise which severely limit the utility of even an ordinary variational approach. The difficulty, which can be traced to the appearance of singularities in the variational construction, is here removed through the introduction of a minimum principle, not for the true scattering length, but for one associated with a closely connected problem. This guarantees that no instability difficulties can arise as the trial scattering wave function and the trial target wave function are improved. The calculations are little different from those required when the target ground-state wave function is known, and, in fact, the original version of the minimum principle is recovered as the trial target wave function becomes exact. A careful discussion is given of the types of problems to which the method can be applied. In particular, the effects of the Pauli principle, and the existence of a finite number of composite bound states, can be accounted for

Configuration mixing of mean-field wave functions projected on angular momentum and particle number: Application to 24Mg

International Nuclear Information System (INIS)

Valor, A.; Heenen, P.-H.; Bonche, P.

2000-01-01

We present in this paper the general framework of a method which permits to restore the rotational and particle number symmetries of wave functions obtained in Skyrme HF + BCS calculations. This restoration is nothing but a projection of mean-field intrinsic wave functions onto good particle number and good angular momentum. The method allows us also to mix projected wave functions. Such a configuration mixing is discussed for sets of HF + BCS intrinsic states generated in constrained calculations with suitable collective variables. This procedure gives collective states which are eigenstates of the particle number and the angular momentum operators and between which transition probabilities are calculated. An application to 24 Mg is presented, with mean-field wave functions generated by axial quadrupole constraints. Theoretical spectra and transition probabilities are compared to the experiment

Influence of wetting layer wave functions on carrier capture in quantum dots

DEFF Research Database (Denmark)

Markussen, Troels; Kristensen, Philip; Tromborg, Bjarne

2005-01-01

This work numerically solves the effective mass Schrodinger equation and shows that the capture times are strongly influenced by details of the continuum states not accounted for by the approximate wave functions. Results show that calculations of capture time for phonon mediated carrier capture...... from a wetting layer into a quantum dot depend critically on the approximations used for the wetting layer wave functions....

Properties of resonance wave functions.

Science.gov (United States)

More, R. M.; Gerjuoy, E.

1973-01-01

Construction and study of resonance wave functions corresponding to poles of the Green's function for several illustrative models of theoretical interest. Resonance wave functions obtained from the Siegert and Kapur-Peierls definitions of the resonance energies are compared. The comparison especially clarifies the meaning of the normalization constant of the resonance wave functions. It is shown that the wave functions may be considered renormalized in a sense analogous to that of quantum field theory. However, this renormalization is entirely automatic, and the theory has neither ad hoc procedures nor infinite quantities.

Micrononcasual Euclidean wave functions

International Nuclear Information System (INIS)

Enatsu, H.; Takenaka, A.; Okazaki, M.

1978-01-01

A theory which describes the internal attributes of hadrons in terms of space-time wave functions is presented. In order to develop the theory on the basis of a rather realistic model, covariant wave equations are first derived for the deuteron, in which the co-ordinates of the centre of mass of two nucleons can be defined unambiguously. Then the micro-noncasual behaviour of virtual mesons mediating between the two nucleons is expressed by means of wave functions depending only on the relative Euclidean co-ordinates with respect to the centre of mass of the two nucleons; the wave functions are assumed to obey the 0 4 and SU 2 x SU 2 groups. The properties of the wave functions under space inversion, time reversal and particle-antiparticle conjugation are investigated. It is found that the internal attributes of the mesons, such as spin, isospin, strangeness, intrinsic parity, charge parity and G-parity are explained consistently. The theory is applicable also to the case of baryons

Regression analysis and transfer function in estimating the parameters of central pulse waves from brachial pulse wave.

Science.gov (United States)

Chai Rui; Li Si-Man; Xu Li-Sheng; Yao Yang; Hao Li-Ling

2017-07-01

This study mainly analyzed the parameters such as ascending branch slope (A_slope), dicrotic notch height (Hn), diastolic area (Ad) and systolic area (As) diastolic blood pressure (DBP), systolic blood pressure (SBP), pulse pressure (PP), subendocardial viability ratio (SEVR), waveform parameter (k), stroke volume (SV), cardiac output (CO) and peripheral resistance (RS) of central pulse wave invasively and non-invasively measured. These parameters extracted from the central pulse wave invasively measured were compared with the parameters measured from the brachial pulse waves by a regression model and a transfer function model. The accuracy of the parameters which were estimated by the regression model and the transfer function model was compared too. Our findings showed that in addition to the k value, the above parameters of the central pulse wave and the brachial pulse wave invasively measured had positive correlation. Both the regression model parameters including A_slope, DBP, SEVR and the transfer function model parameters had good consistency with the parameters invasively measured, and they had the same effect of consistency. The regression equations of the three parameters were expressed by Y'=a+bx. The SBP, PP, SV, CO of central pulse wave could be calculated through the regression model, but their accuracies were worse than that of transfer function model.

Calculation of parton fragmentation functions from jet calculus: gluon applications

International Nuclear Information System (INIS)

Lassila, K.E.; Ng, A.

1985-01-01

A method is presented for calculation of general parton fragmentation functions based on jet calculus plus meson and baryon wave functions. Results for gluon fragmentation into mesons and baryons are discussed and related to recent information on upsilon decay into gluons. The expressions derived can be used directly in e + e - cross section predictions and will need to be folded in with baryon parton distribution functions when used in p-barp collisions. (author)

Asymptotic form of three-body (dtμ)+ and (ddμ)+ wave functions

International Nuclear Information System (INIS)

Kino, Y.; Shimamura, I.; Armour, E.A.G.; Kamimura, M.

1996-01-01

In order to investigate a discrepancy between existing literature values for the normalization constant in the asymptotic form of three-body wave functions for (DTμ) + , we report the results of a new calculation of the normalization constants for this system as well as the related system (DDμ) + . These were obtained by fitting to accurate variational wave functions with special care being taken to describe the long-range behavior. (orig.)

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

Science.gov (United States)

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.

DFT LCAO and plane wave calculations of SrZrO3

International Nuclear Information System (INIS)

Evarestov, R.A.; Bandura, A.V.; Alexandrov, V.E.; Kotomin, E.A.

2005-01-01

The results of the density functional (DFT) LCAO and plane wave (PW) calculations of the electronic and structural properties of four known SrZrO 3 phases (Pm3m, I4/mcm, Cmcm and Pbnm) are presented and discussed. The calculated unit cell energies and relative stability of these phases agree well with the experimental sequence of SrZrO 3 phases as the temperature increases. The lattice structure parameters optimized in the PW calculations for all four phases are in good agreement with the experimental neutron diffraction data. The LCAO and PW results for the electronic structure, density of states and chemical bonding in the cubic phase (Pm3m) are discussed in detail and compared with the results of previous PW calculations. (copyright 2005 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Meson wave functions in 2-dim QCD

International Nuclear Information System (INIS)

Hildebrandt, S.; Visnjic, V.

1977-07-01

We consider the eigenvalue problem of 't Hooft for the meson spectrum in 2-dim QCD by defining some alternative formulations whose equivalence we prove. Hence we are able to prove that the spectrum is discrete and of finite multiplicity and to derive bounds (upper and lower) for the eigenvalues (ground state, with state and n → infinitely state). We prove that the functions are analytic and use this to carry out explicit numerical calculations of the wave functions for various values of the quark masses and to recalculate the meson spectrum. (orig.) [de

Comparison of Regression Analysis and Transfer Function in Estimating the Parameters of Central Pulse Waves from Brachial Pulse Wave.

Science.gov (United States)

Chai, Rui; Xu, Li-Sheng; Yao, Yang; Hao, Li-Ling; Qi, Lin

2017-01-01

This study analyzed ascending branch slope (A_slope), dicrotic notch height (Hn), diastolic area (Ad) and systolic area (As) diastolic blood pressure (DBP), systolic blood pressure (SBP), pulse pressure (PP), subendocardial viability ratio (SEVR), waveform parameter (k), stroke volume (SV), cardiac output (CO), and peripheral resistance (RS) of central pulse wave invasively and non-invasively measured. Invasively measured parameters were compared with parameters measured from brachial pulse waves by regression model and transfer function model. Accuracy of parameters estimated by regression and transfer function model, was compared too. Findings showed that k value, central pulse wave and brachial pulse wave parameters invasively measured, correlated positively. Regression model parameters including A_slope, DBP, SEVR, and transfer function model parameters had good consistency with parameters invasively measured. They had same effect of consistency. SBP, PP, SV, and CO could be calculated through the regression model, but their accuracies were worse than that of transfer function model.

A Study on Scattered Wave Amplitude Closed-Form Solution Calculation of Torsional Wave Mode by Reciprocity Theorem

International Nuclear Information System (INIS)

Lee, Jaesun; Cho, Younho; Achenbach, Jan D.

2016-01-01

Guided waves can be used for the inspection of long range pipelines. Surface corrosion is often found as a major defect type in pipelines. The reciprocity relation is a well-established theorem by which one can simplify complicated mathematical expressions. The approach has been already applied to plate and half-space structures to obtain the closed-form solutions of scattered amplitude. However, results for the case of cylindrical structures have not been reported yet. In this paper, the scattering of torsional waves, which is widely used in commercial applications, is explored by the reciprocity theorem approach. Obtaining closed-form solutions of the amplitudes of propagating waves is much simplified by using the reciprocal relation. The scattered amplitudes for elliptical and rectangular defect shapes are calculated with respect to defect depth and width, at frequencies between 0 and 500 kHz. The amplitude shows the periodic result as a function of frequency. The derived closed-form solutions can play a significant role in quantitative signal interpretation

A Study on Scattered Wave Amplitude Closed-Form Solution Calculation of Torsional Wave Mode by Reciprocity Theorem

Energy Technology Data Exchange (ETDEWEB)

Lee, Jaesun; Cho, Younho [Pusan National Univ., Pusan (Korea, Republic of); Achenbach, Jan D. [Northwestern Univ., Everston (United States)

2016-07-15

Guided waves can be used for the inspection of long range pipelines. Surface corrosion is often found as a major defect type in pipelines. The reciprocity relation is a well-established theorem by which one can simplify complicated mathematical expressions. The approach has been already applied to plate and half-space structures to obtain the closed-form solutions of scattered amplitude. However, results for the case of cylindrical structures have not been reported yet. In this paper, the scattering of torsional waves, which is widely used in commercial applications, is explored by the reciprocity theorem approach. Obtaining closed-form solutions of the amplitudes of propagating waves is much simplified by using the reciprocal relation. The scattered amplitudes for elliptical and rectangular defect shapes are calculated with respect to defect depth and width, at frequencies between 0 and 500 kHz. The amplitude shows the periodic result as a function of frequency. The derived closed-form solutions can play a significant role in quantitative signal interpretation.

A comparison of three time-dependent wave packet methods for calculating electron--atom elastic scattering cross sections

International Nuclear Information System (INIS)

Judson, R.S.; McGarrah, D.B.; Sharafeddin, O.A.; Kouri, D.J.; Hoffman, D.K.

1991-01-01

We compare three time-dependent wave packet methods for performing elastic scattering calculations from screened Coulomb potentials. The three methods are the time-dependent amplitude density method (TDADM), what we term a Cayley-transform method (CTM), and the Chebyshev propagation method of Tal-Ezer and Kosloff. Both the TDADM and the CTM are based on a time-dependent integral equation for the wave function. In the first, we propagate the time-dependent amplitude density, |ζ(t)right-angle=U|ψ(t)right-angle, where U is the interaction potential and |ψ(t)right-angle is the usual time-dependent wave function. In the other two, the wave function is propagated. As a numerical example, we calculate phase shifts and cross sections using a screened Coulomb, Yukawa type potential over the range 200--1000 eV. One of the major advantages of time-dependent methods such as these is that we get scattering information over this entire range of energies from one propagation. We find that in most cases, all three methods yield comparable accuracy and are about equally efficient computationally. However for l=0, where the Coulomb well is not screened by the centrifugal potential, the TDADM requires smaller grid spacings to maintain accuracy

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

Science.gov (United States)

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

2016-07-12

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

Efficient Ab-Initio Electron Transport Calculations for Heterostructures by the Nonequilibrium Green’s Function Method

Directory of Open Access Journals (Sweden)

Hirokazu Takaki

2014-01-01

Full Text Available We present an efficient computation technique for ab-initio electron transport calculations based on density functional theory and the nonequilibrium Green’s function formalism for application to heterostructures with two-dimensional (2D interfaces. The computational load for constructing the Green’s functions, which depends not only on the energy but also on the 2D Bloch wave vector along the interfaces and is thus catastrophically heavy, is circumvented by parallel computational techniques with the message passing interface, which divides the calculations of the Green’s functions with respect to energy and wave vectors. To demonstrate the computational efficiency of the present code, we perform ab-initio electron transport calculations of Al(100-Si(100-Al(100 heterostructures, one of the most typical metal-semiconductor-metal systems, and show their transmission spectra, density of states (DOSs, and dependence on the thickness of the Si layers.

Approximate relativistic corrections to atomic radial wave functions

International Nuclear Information System (INIS)

Cowan, R.D.; Griffin, D.C.

1976-01-01

The mass-velocity and Darwin terms of the one-electron-atom Pauli equation have been added to the Hartree-Fock differential equations by using the HX formula to calculate a local central field potential for use in these terms. Introduction of the quantum number j is avoided by omitting the spin-orbit term of the Pauli equation. The major relativistic effects, both direct and indirect, are thereby incorporated into the wave functions, while allowing retention of the commonly used nonrelativistic formulation of energy level calculations. The improvement afforded in calculated total binding energies, excitation energies, spin-orbit parameters, and expectation values of r/sub m/ is comparable with that provided by fully relativistic Dirac-Hartree-Fock calculations

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

Science.gov (United States)

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.

Model wave functions for the deuteron

International Nuclear Information System (INIS)

Certov, A.; Mathelitsch, L.; Moravcsik, M.J.

1987-01-01

Model wave functions are constructed for the deuteron to facilitate the unambiguous exploration of dependencies on the percentage D state and on the small-, medium-, and large-distance parts of the deuteron wave function. The wave functions are constrained by those deuteron properties which are accurately known experimentally, and are in an analytic form which is easily integrable in expressions usually encountered in the use of such wave functions

Wave-function functionals for the density

International Nuclear Information System (INIS)

Slamet, Marlina; Pan Xiaoyin; Sahni, Viraht

2011-01-01

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

Quantum Ising model in transverse and longitudinal fields: chaotic wave functions

International Nuclear Information System (INIS)

Atas, Y Y; Bogomolny, E

2017-01-01

The construction of a statistical model for eigenfunctions of the Ising model in transverse and longitudinal fields is discussed in detail for the chaotic case. When the number of spins is large, each wave function coefficient has the Gaussian distribution with zero mean and variance calculated from the first two moments of the Hamiltonian. The main part of the paper is devoted to the discussion of various corrections to the asymptotic result. One type of correction is related to higher order moments of the Hamiltonian, and can be taken into account by Gibbs-like formulae. Other corrections are due to symmetry contributions, which manifest as different numbers of non-zero real and complex coefficients. The statistical model with these corrections included agrees well with numerical calculations of wave function moments. (paper)

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

Science.gov (United States)

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.

Extracting continuum information from Ψ(t) in time-dependent wave-packet calculations

International Nuclear Information System (INIS)

Madsen, L. B.; Nikolopoulos, L. A. A.; Kjeldsen, T. K.; Fernandez, J.

2007-01-01

The theory of measurement projection operators in grid-based time-dependent wave-packet calculations involving electronic continua in atoms and molecules is discussed. A hierarchy of projection operators relevant in their individual restricted configuration spaces is presented. At asymptotically large distances from the scattering or interaction center the projection operators involve plane waves only. To reach this asymptotic regime, however, large propagation times and large boxes may be required. At somewhat smaller distances from the scattering center, the projection operators are expressed in terms of analytical single-center Coulomb scattering waves with incoming wave boundary conditions. If propagation of the wave packet to these asymptotic regimes is impeded, the projection operators involve the exact scattering states which are not readily available in the wave-packet calculation and hence must be supplied by an additional, typically very demanding, calculation. The present approach suggests an exact way of analyzing the timely problem of the one-electron continuum in nonperturbative calculations. A key feature is that the propagated wave packet includes every interaction of the full Hamiltonian. The practicality of the proposed method is illustrated by the nontrivial example of strong-field ionization of the molecular hydrogen ion. Finally, the extension of the presented ideas to single and double ionization of two-electron systems is discussed

Spectral and partial-wave decomposition of time-dependent wave functions on a grid: Photoelectron spectra of H and H2+ in electromagnetic fields

International Nuclear Information System (INIS)

Nikolopoulos, L. A. A.; Kjeldsen, T. K.; Madsen, L. B.

2007-01-01

We present a method for spectral (bound and continuum) and partial-wave analysis of a three-dimensional time-dependent wave function, defined on a grid, without projecting onto the field-free eigenstates of the system. The method consists of propagating the time-dependent Schroedinger equation to obtain its autocorrelation function C(t)= after the end of the interaction, at time T, of the system with an external time-dependent field. The Fourier spectrum of this correlation function is directly related to the expansion coefficients of the wave function on the field-free bound and continuum energy eigenstates of the system. By expanding on a spherical harmonics basis we show how to calculate the contribution of the various partial waves to the total photoelectron energy spectrum

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

Science.gov (United States)

Ferenczy, György G

2013-04-05

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

Influence of wetting-layer wave functions on phonon-mediated carrier capture into self-assembled quantum dots

DEFF Research Database (Denmark)

Markussen, Troels; Kristensen, Philip Trøst; Tromborg, Bjarne

2006-01-01

Models of carrier dynamics in quantum dots rely strongly on adequate descriptions of the carrier wave functions. In this work we numerically solve the one-band effective mass Schrodinger equation to calculate the capture times of phonon-mediated carrier capture into self-assembled quantum dots. C....... Comparing with results obtained using approximate carrier wave functions, we demonstrate that the capture times are strongly influenced by properties of the wetting layer wave functions not accounted for by earlier theoretical analyses....

Frequency-domain Green's functions for radar waves in heterogeneous 2.5D media

Science.gov (United States)

Ellefsen, K.J.; Croize, D.; Mazzella, A.T.; McKenna, J.R.

2009-01-01

Green's functions for radar waves propagating in heterogeneous 2.5D media might be calculated in the frequency domain using a hybrid method. The model is defined in the Cartesian coordinate system, and its electromagnetic properties might vary in the x- and z-directions, but not in the y-direction. Wave propagation in the x- and z-directions is simulated with the finite-difference method, and wave propagation in the y-direction is simulated with an analytic function. The absorbing boundaries on the finite-difference grid are perfectly matched layers that have been modified to make them compatible with the hybrid method. The accuracy of these numerical Greens functions is assessed by comparing them with independently calculated Green's functions. For a homogeneous model, the magnitude errors range from -4.16% through 0.44%, and the phase errors range from -0.06% through 4.86%. For a layered model, the magnitude errors range from -2.60% through 2.06%, and the phase errors range from -0.49% through 2.73%. These numerical Green's functions might be used for forward modeling and full waveform inversion. ?? 2009 Society of Exploration Geophysicists. All rights reserved.

Model of electron lifetimes inside the plasmasphere calculated using a CRRES derived hiss wave amplitude model

Science.gov (United States)

Orlova, Ksenia; Spasojevic, Maria; Shprits, Yuri

Particle populations in the inner magnetosphere can change by orders of magnitude on very short time scales. For the last decade observations and theoretical computations showed that resonant interaction of electrons with various plasma waves plays an important role in acceleration and loss mechanisms. Using data from the CRRES plasma wave experiment, we develop quadratic fits to the mean of the wave amplitude squared for plasmaspheric hiss as a function of geomagnetic activity (Kp) and magnetic latitude (lambda) for the dayside (6pitch-angle diffusion coefficients of energetic and relativistic electrons. We take into account the obliqueness of hiss waves and increase of plasmaspheric density with increasing magnetic latitude. The lifetimes of electrons are then calculated from the diffusion coefficients. The obtained lifetimes are parameterized as a function of energy, Kp-index, L-shell and can be used in 2D/3D/4D convection and particle tracing codes.

Fine structure and analytical quantum-defect wave functions

International Nuclear Information System (INIS)

Kostelecky, V.A.; Nieto, M.M.; Truax, D.R.

1988-01-01

We investigate the domain of validity of previously proposed analytical wave functions for atomic quantum-defect theory. This is done by considering the fine-structure splitting of alkali-metal and singly ionized alkaline-earth atoms. The Lande formula is found to be naturally incorporated. A supersymmetric-type integer is necessary for finite results. Calculated splittings correctly reproduce the principal features of experimental values for alkali-like atoms

DFT LCAO and plane wave calculations of SrZrO{sub 3}

Energy Technology Data Exchange (ETDEWEB)

Evarestov, R.A.; Bandura, A.V.; Alexandrov, V.E. [Department of Quantum Chemistry, St. Petersburg State University, 26 Universitetskiy Prospekt, Stary Peterhof 198504 (Russian Federation); Kotomin, E.A. [Max-Planck-Institut fuer Festkoerperforschung, Heisenbergstr. 1, 70569, Stuttgart (Germany)

2005-02-01

The results of the density functional (DFT) LCAO and plane wave (PW) calculations of the electronic and structural properties of four known SrZrO{sub 3} phases (Pm3m, I4/mcm, Cmcm and Pbnm) are presented and discussed. The calculated unit cell energies and relative stability of these phases agree well with the experimental sequence of SrZrO{sub 3} phases as the temperature increases. The lattice structure parameters optimized in the PW calculations for all four phases are in good agreement with the experimental neutron diffraction data. The LCAO and PW results for the electronic structure, density of states and chemical bonding in the cubic phase (Pm3m) are discussed in detail and compared with the results of previous PW calculations. (copyright 2005 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

Generating gravity waves with matter and electromagnetic waves

International Nuclear Information System (INIS)

Barrabes, C.; Hogan, P A.

2008-01-01

If a homogeneous plane lightlike shell collides head on with a homogeneous plane electromagnetic shock wave having a step-function profile then no backscattered gravitational waves are produced. We demonstrate, by explicit calculation, that if the matter is accompanied by a homogeneous plane electromagnetic shock wave with a step-function profile then backscattered gravitational waves appear after the collision

Direct fragmentation of quarkonia including Fermi motion using light-cone wave function

Energy Technology Data Exchange (ETDEWEB)

Nobary, M.A. Gomshi [Razi University, Department of Physics, Faculty of Science, Kermanshah (Iran); A.E.O.I., Center for Theoretical Physics and Mathematics, Tehran (Iran); Javadi, B. [Razi University, Department of Physics, Faculty of Science, Kermanshah (Iran)

2005-07-01

We investigate the effect of Fermi motion on the direct fragmentation of the J/{psi} and {upsilon} states employing a light-cone wave function. Consistent with such a wave function we set up the kinematics of a heavy quark fragmenting into quarkonia such that the Fermi motion of the constituents splits into a longitudinal as well as a transverse direction and thus calculate the fragmentation functions for these states. In the framework of our investigation, we estimate that the fragmentation probabilities of J/{psi} and {upsilon} may increase at least up to 14 percent when including this degree of freedom. (orig.)

Inelastic electron scattering as an indicator of clustering in wave functions

International Nuclear Information System (INIS)

1998-01-01

While the shell model is the most fundamental of nuclear structure models, states in light nuclei also have been described successfully in terms of clusters. Indeed, Wildemuth and Tang have shown a correspondence between the cluster and shell models, the clusters arising naturally as correlations out of the shell model Hamiltonian. For light nuclei, the cluster model reduces the many-body problem to a few-body one, with interactions occurring between the clusters. These interactions involve particle exchanges, since the nucleons may still be considered somewhat freely moving, with their motion not strictly confined to the clusters themselves. Such is the relation of the cluster model to the shell model. For a realistic shell model then, one may expect some evidence of clustering in the wave functions for those systems in which the cluster model is valid. The results obtained using the multi-ℎωshell model wave functions are closer in agreement with experiment than the results obtained using the 0ℎωwave functions. Yet in all cases, that level of agreement is not good, with the calculations underpredicting the measured values by at least a factor of two. This indicates that the shell model wave functions do not exhibit clustering behavior, which is expected to manifest itself at small momentum transfer. The exception is the transition to the 7 - /2 state in 7 Li, for which the value obtained from the γ-decay width is in agreement with the value obtained from the MK3W and (0 + 2 + 4)ℎωshell model calculations

Twist-2 Light-Cone Pion Wave Function

OpenAIRE

Belyaev, V. M.; Johnson, Mikkel B.

1997-01-01

We present an analysis of the existing constraints for the twist-2 light-cone pion wave function. We find that existing information on the pion wave function does not exclude the possibility that the pion wave function attains its asymptotic form. New bounds on the parameters of the pion wave function are presented.

Heuristic method for determining outgoing waves in many-body wave functions

International Nuclear Information System (INIS)

Redish, E.F.; Tandy, P.C.; L'Huillier, M.

1975-12-01

A new and simple method is proposed for determining the kinds of outgoing waves present in a given many-body wave function. Whether any particular wave function contains ''hidden'' rearrangement components can be determined. 1 figure

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

Science.gov (United States)

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

1991-01-01

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

Transient difference solutions of the inhomogeneous wave equation - Simulation of the Green's function

Science.gov (United States)

Baumeister, K. J.

1983-01-01

A time-dependent finite difference formulation to the inhomogeneous wave equation is derived for plane wave propagation with harmonic noise sources. The difference equation and boundary conditions are developed along with the techniques to simulate the Dirac delta function associated with a concentrated noise source. Example calculations are presented for the Green's function and distributed noise sources. For the example considered, the desired Fourier transformed acoustic pressures are determined from the transient pressures by use of a ramping function and an integration technique, both of which eliminates the nonharmonic pressure associated with the initial transient.

Transient difference solutions of the inhomogeneous wave equation: Simulation of the Green's function

Science.gov (United States)

Baumeiste, K. J.

1983-01-01

A time-dependent finite difference formulation to the inhomogeneous wave equation is derived for plane wave propagation with harmonic noise sources. The difference equation and boundary conditions are developed along with the techniques to simulate the Dirac delta function associated with a concentrated noise source. Example calculations are presented for the Green's function and distributed noise sources. For the example considered, the desired Fourier transformed acoustic pressures are determined from the transient pressures by use of a ramping function and an integration technique, both of which eliminates the nonharmonic pressure associated with the initial transient.

GPU-based Green's function simulations of shear waves generated by an applied acoustic radiation force in elastic and viscoelastic models.

Science.gov (United States)

Yang, Yiqun; Urban, Matthew W; McGough, Robert J

2018-05-15

Shear wave calculations induced by an acoustic radiation force are very time-consuming on desktop computers, and high-performance graphics processing units (GPUs) achieve dramatic reductions in the computation time for these simulations. The acoustic radiation force is calculated using the fast near field method and the angular spectrum approach, and then the shear waves are calculated in parallel with Green's functions on a GPU. This combination enables rapid evaluation of shear waves for push beams with different spatial samplings and for apertures with different f/#. Relative to shear wave simulations that evaluate the same algorithm on an Intel i7 desktop computer, a high performance nVidia GPU reduces the time required for these calculations by a factor of 45 and 700 when applied to elastic and viscoelastic shear wave simulation models, respectively. These GPU-accelerated simulations also compared to measurements in different viscoelastic phantoms, and the results are similar. For parametric evaluations and for comparisons with measured shear wave data, shear wave simulations with the Green's function approach are ideally suited for high-performance GPUs.

Angular momentum projection on a mesh of cranked Hartree-Fock wave functions

International Nuclear Information System (INIS)

Baye, D.; Heenen, P.

1984-01-01

A method for projecting on angular momentum wave functions discretized on a three-dimensional Cartesian mesh is presented. The method is based on a matrix representation of the rotation operator. It is applied to cranked Hartree-Fock wave functions calculated for 24 Mg with a simple interaction. In this case, the accuracy of the projected matrix elements is estimated to be of the order of 0.1%. An extensive comparison of the projected and cranking energies is made. The validity of the cranking method as an approximation to a variation-after-projection calculation seems to be wider than usually expected. The study of the fission barrier of 24 Mg for the channel 4 He- 16 O- 4 He shows that the cranking predictions for these very deformed states are quite reliable

Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories

Czech Academy of Sciences Publication Activity Database

Riley, K. E.; Pitoňák, Michal; Jurečka, P.; Hobza, Pavel

2010-01-01

Roč. 110, č. 9 (2010), s. 5023-5063 ISSN 0009-2665 R&D Projects: GA MŠk LC512 Institutional research plan: CEZ:AV0Z40550506 Keywords : non covalent interactions * wave function theories * DFT Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 33.033, year: 2010

Configurational forces in electronic structure calculations using Kohn-Sham density functional theory

Science.gov (United States)

Motamarri, Phani; Gavini, Vikram

2018-04-01

We derive the expressions for configurational forces in Kohn-Sham density functional theory, which correspond to the generalized variational force computed as the derivative of the Kohn-Sham energy functional with respect to the position of a material point x . These configurational forces that result from the inner variations of the Kohn-Sham energy functional provide a unified framework to compute atomic forces as well as stress tensor for geometry optimization. Importantly, owing to the variational nature of the formulation, these configurational forces inherently account for the Pulay corrections. The formulation presented in this work treats both pseudopotential and all-electron calculations in a single framework, and employs a local variational real-space formulation of Kohn-Sham density functional theory (DFT) expressed in terms of the nonorthogonal wave functions that is amenable to reduced-order scaling techniques. We demonstrate the accuracy and performance of the proposed configurational force approach on benchmark all-electron and pseudopotential calculations conducted using higher-order finite-element discretization. To this end, we examine the rates of convergence of the finite-element discretization in the computed forces and stresses for various materials systems, and, further, verify the accuracy from finite differencing the energy. Wherever applicable, we also compare the forces and stresses with those obtained from Kohn-Sham DFT calculations employing plane-wave basis (pseudopotential calculations) and Gaussian basis (all-electron calculations). Finally, we verify the accuracy of the forces on large materials systems involving a metallic aluminum nanocluster containing 666 atoms and an alkane chain containing 902 atoms, where the Kohn-Sham electronic ground state is computed using a reduced-order scaling subspace projection technique [P. Motamarri and V. Gavini, Phys. Rev. B 90, 115127 (2014), 10.1103/PhysRevB.90.115127].

The Wave Function and Quantum Reality

International Nuclear Information System (INIS)

Gao Shan

2011-01-01

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

Inelastic electron scattering as an indicator of clustering in wave functions

Energy Technology Data Exchange (ETDEWEB)

NONE

1998-09-01

While the shell model is the most fundamental of nuclear structure models, states in light nuclei also have been described successfully in terms of clusters. Indeed, Wildemuth and Tang have shown a correspondence between the cluster and shell models, the clusters arising naturally as correlations out of the shell model Hamiltonian. For light nuclei, the cluster model reduces the many-body problem to a few-body one, with interactions occurring between the clusters. These interactions involve particle exchanges, since the nucleons may still be considered somewhat freely moving, with their motion not strictly confined to the clusters themselves. Such is the relation of the cluster model to the shell model. For a realistic shell model then, one may expect some evidence of clustering in the wave functions for those systems in which the cluster model is valid. The results obtained using the multi-{Dirac_h}{omega}shell model wave functions are closer in agreement with experiment than the results obtained using the 0{Dirac_h}{omega}wave functions. Yet in all cases, that level of agreement is not good, with the calculations underpredicting the measured values by at least a factor of two. This indicates that the shell model wave functions do not exhibit clustering behavior, which is expected to manifest itself at small momentum transfer. The exception is the transition to the 7{sup -}/2 state in {sup 7}Li, for which the value obtained from the {gamma}-decay width is in agreement with the value obtained from the MK3W and (0 + 2 + 4){Dirac_h}{omega}shell model calculations 17 refs., 1 tab., 2 figs.

Microscopy of electronic wave function

International Nuclear Information System (INIS)

Harb, M.

2010-01-01

This work of thesis aims to visualize, on a position sensitive detector, the spatial oscillations of slow electrons (∼ meV) emitted by a threshold photoionization in the presence of an external electric field. The interference figure obtained represents the square magnitude of electronic wavefunction. This fundamental work allows us to have access to the electronic dynamics and thus to highlight several quantum mechanisms that occur at the atomic scale (field Coulomb, electron/electron interaction..). Despite the presence an electronic core in Li atom, we have succeeded, experimentally and for the first time, in visualizing the wave function associated with the quasi-discrete Stark states coupled to the ionization continuum. Besides, using simulations of wave packet propagation, based on the 'Split-operator' method, we have conducted a comprehensive study of the H, Li and Cs atoms while revealing the significant effects of the Stark resonances. A very good agreement, on and off resonances, was obtained between simulated and experimental results. In addition, we have developed a generalized analytical model to understand deeply the function of VMI (Velocity-Map Imaging) spectrometer. This model is based on the paraxial approximation; it is based on matrix optics calculation by making an analogy between the electronic trajectory and the light beam. An excellent agreement was obtained between the model predictions and the experimental results. (author)

Microhartree precision in density functional theory calculations

Science.gov (United States)

Gulans, Andris; Kozhevnikov, Anton; Draxl, Claudia

2018-04-01

To address ultimate precision in density functional theory calculations we employ the full-potential linearized augmented plane-wave + local-orbital (LAPW + lo) method and justify its usage as a benchmark method. LAPW + lo and two completely unrelated numerical approaches, the multiresolution analysis (MRA) and the linear combination of atomic orbitals, yield total energies of atoms with mean deviations of 0.9 and 0.2 μ Ha , respectively. Spectacular agreement with the MRA is reached also for total and atomization energies of the G2-1 set consisting of 55 molecules. With the example of α iron we demonstrate the capability of LAPW + lo to reach μ Ha /atom precision also for periodic systems, which allows also for the distinction between the numerical precision and the accuracy of a given functional.

GPU-based Green’s function simulations of shear waves generated by an applied acoustic radiation force in elastic and viscoelastic models

Science.gov (United States)

Yang, Yiqun; Urban, Matthew W.; McGough, Robert J.

2018-05-01

Shear wave calculations induced by an acoustic radiation force are very time-consuming on desktop computers, and high-performance graphics processing units (GPUs) achieve dramatic reductions in the computation time for these simulations. The acoustic radiation force is calculated using the fast near field method and the angular spectrum approach, and then the shear waves are calculated in parallel with Green’s functions on a GPU. This combination enables rapid evaluation of shear waves for push beams with different spatial samplings and for apertures with different f/#. Relative to shear wave simulations that evaluate the same algorithm on an Intel i7 desktop computer, a high performance nVidia GPU reduces the time required for these calculations by a factor of 45 and 700 when applied to elastic and viscoelastic shear wave simulation models, respectively. These GPU-accelerated simulations also compared to measurements in different viscoelastic phantoms, and the results are similar. For parametric evaluations and for comparisons with measured shear wave data, shear wave simulations with the Green’s function approach are ideally suited for high-performance GPUs.

The Independent Gradient Model: A New Approach for Probing Strong and Weak Interactions in Molecules from Wave Function Calculations.

Science.gov (United States)

Lefebvre, Corentin; Khartabil, Hassan; Boisson, Jean-Charles; Contreras-García, Julia; Piquemal, Jean-Philip; Hénon, Eric

2018-03-19

Extraction of the chemical interaction signature from local descriptors based on electron density (ED) is still a fruitful field of development in chemical interpretation. In a previous work that used promolecular ED (frozen ED), the new descriptor, δg , was defined. It represents the difference between a virtual upper limit of the ED gradient (∇ρIGM , IGM=independent gradient model) that represents a noninteracting system and the true ED gradient (∇ρ ). It can be seen as a measure of electron sharing brought by ED contragradience. A compelling feature of this model is to provide an automatic workflow that extracts the signature of interactions between selected groups of atoms. As with the noncovalent interaction (NCI) approach, it provides chemists with a visual understanding of the interactions present in chemical systems. ∇ρIGM is achieved simply by using absolute values upon summing the individual gradient contributions that make up the total ED gradient. Hereby, we extend this model to relaxed ED calculated from a wave function. To this end, we formulated gradient-based partitioning (GBP) to assess the contribution of each orbital to the total ED gradient. We highlight these new possibilities across two prototypical examples of organic chemistry: the unconventional hexamethylbenzene dication, with a hexa-coordinated carbon atom, and β-thioaminoacrolein. It will be shown how a bond-by-bond picture can be obtained from a wave function, which opens the way to monitor specific interactions along reaction paths. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Spin-Wave Wave Function for Quantum Spin Models : Condensed Matter and Statistical Physics

OpenAIRE

Franjo, FRANJIC; Sandro, SORELLA; Istituto Nazionale di Fisica della Materia International School for Advance Studies; Istituto Nazionale di Fisica della Materia International School for Advance Studies

1997-01-01

We present a new approach to determine an accurate variational wave function for general quantum spin models, completely defined by a consistency requirement with the simple and well-known linear spin-wave expansion. With this wave function, it is also possible to obtain the correct behavior of the long distance correlation functions for the 1D S=1/2 antiferromagnet. In 2D the proposed spin-wave wave function represents an excellent approximation to the exact ground state of the S=1.2 XY mode...

Theory analysis and simple calculation of travelling wave burnup scheme

International Nuclear Information System (INIS)

Zhang Jian; Yu Hong; Gang Zhi

2012-01-01

Travelling wave burnup scheme is a new burnup scheme that breeds fuel locally just before it burns. Based on the preliminary theory analysis, the physical imagine was found. Through the calculation of a R-z cylinder travelling wave reactor core with ERANOS code system, the basic physical characteristics of this new burnup scheme were concluded. The results show that travelling wave reactor is feasible in physics, and there are some good features in the reactor physics. (authors)

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

Science.gov (United States)

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.

Relativistic form factors for hadrons with quark-model wave functions

International Nuclear Information System (INIS)

Stanley, D.P.; Robson, D.

1982-01-01

The relationship between relativistic form factors and quark-potential-model wave functions is examined using an improved version of an approach by Licht and Pagnamenta. Lorentz-contraction effects are expressed in terms of an effective hadron mass which varies as the square root of the number of quark constituents. The effective mass is calculated using the rest-frame wave functions from the mean-square momentum along the direction of the momentum transfer. Applications with the parameter-free approach are made to the elastic form factors of the pion, proton, and neutron using a Hamiltonian which simultaneously describes mesons and baryons. A comparison of the calculated radii for pions and kaons suggests that the measured kaon radius should be slightly smaller than the corresponding pion radius. The large negative squared charge radius for the neutron is partially explained via the quark model but a full description requires the inclusion of a small component of a pion ''cloud'' configuration. The problematic connection between the sizes of hadrons deduced from form factors and the ''measured'' values of average transverse momenta is reconciled in the present model

NN wave function at small distances and hard bremsstrahlung in the process pp→ppγ

International Nuclear Information System (INIS)

Neudatchin, V. G.; Khokhlov, N. A.; Shirokov, A. M.; Knyr, V. A.

1997-01-01

Various possibilities of studying the NN wave function at small distances--and in particular, quark degrees of freedom in the NN system--are discussed. It is shown that there is such a possibility at moderate energies--namely, hard bremsstrahlung in the process pp→ppγ at proton-beam energies in the range 350-450 MeV permits distinguishing between the pp wave function with nodes in S and P waves that corresponds to the Moscow potential of NN interaction from functions obtained with repulsive-core mesonic potentials. In the regions where photon energies in the c.m.s. are maximal (forward and backward photon emission angles in the laboratory frame), the pp→ppγ cross section calculated with the Moscow potential has maxima at which it is approximately five times larger than the analogous cross section calculated with repulsive-core mesonic potentials. The coordinate-representation formalism of the theory of bremsstrahlung is expounded

Rayleigh wave behavior in functionally graded magneto-electro-elastic material

Science.gov (United States)

Ezzin, Hamdi; Mkaoir, Mohamed; Amor, Morched Ben

2017-12-01

Piezoelectric-piezomagnetic functionally graded materials, with a gradual change of the mechanical and electromagnetic properties have greatly applying promises. Based on the ordinary differential equation and stiffness matrix methods, a dynamic solution is presented for the propagation of the wave on a semi-infinite piezomagnetic substrate covered with a functionally graded piezoelectric material (FGPM) layer. The materials properties are assumed to vary in the direction of the thickness according to a known variation law. The phase and group velocity of the Rayleigh wave is numerically calculated for the magneto-electrically open and short cases, respectively. The effect of gradient coefficients on the phase velocity, group velocity, coupled magneto-electromechanical factor, on the stress fields, the magnetic potential and the mechanical displacement are discussed, respectively. Illustration is achieved on the hetero-structure PZT-5A/CoFe2O4; the obtained results are especially useful in the design of high-performance acoustic surface devices and accurately prediction of the Rayleigh wave propagation behavior.

Antiferromagnetism and d-wave superconductivity in (doped) Mott insulators: A wave function approach

OpenAIRE

Weng, Z. Y.; Zhou, Y.; Muthukumar, V. N.

2003-01-01

We propose a class of wave functions that provide a unified description of antiferromagnetism and d-wave superconductivity in (doped) Mott insulators. The wave function has a Jastrow form and prohibits double occupancies. In the absence of holes, the wave function describes antiferromagnetism accurately. Off diagonal long range order develops at finite doping and the superconducting order parameter has d-wave symmetry. We also show how nodal quasiparticles and neutral spin excitations can be ...

Green's function approach to calculate spin injection in quantum dot

International Nuclear Information System (INIS)

Tan, S.G.; Jalil, M.B.A.; Liew, Thomas; Teo, K.L.

2006-01-01

We present a theoretical model to study spin injection (η) through a quantum dot system sandwiched by two ferromagnetic contacts. The effect of contact magnetization on η was studied using Green's function descriptions of the density of states. Green's function models have the advantages that coherent effects of temperature, electron occupation in the QD, and lead perturbation on the state wave function and hence the current can be formally included in the calculations. In addition, self-consistent treatment of current with applied electrochemical potential or lead conductivity, a necessary step which has not been considered in previous works, has also been implemented in our model

Variation in Differential and Total Cross Sections Due to Different Radial Wave Functions

Science.gov (United States)

Williamson, W., Jr.; Greene, T.

1976-01-01

Three sets of analytical wave functions are used to calculate the Na (3s---3p) transition differential and total electron excitation cross sections by Born approximations. Results show expected large variations in values. (Author/CP)

Method of the reduced-added Green function in the calculation of atomic polarizabilities

International Nuclear Information System (INIS)

Chernov, V.E.; Dorofeev, D.L.; Kretinin, I.Yu.; Zon, B.A.

2005-01-01

The Green function in the quantum defect theory provides an exact account for high-excited and continuum electronic states. We modify it by taking into account the ground and low-excited states using their wave functions calculated ab initio. As an application, we present a simple and efficient semianalytical method for the calculation of atomic electric frequency-dependent scalar dipole polarizability, for both real and imaginary frequencies. The polarizabilities calculated for some atoms (Li, Na, K, Be, Mg, Ca, Si, P, S, O, Al, Ge, C, N, F, He, Ne, Ar, Kr, and Xe) are compared with existing methods of computational quantum chemistry and with experiments; good accuracy of the proposed method is demonstrated

Dynamic equations for gauge-invariant wave functions

International Nuclear Information System (INIS)

Kapshaj, V.N.; Skachkov, N.B.; Solovtsov, I.L.

1984-01-01

The Bethe-Salpeter and quasipotential dynamic equations for wave functions of relative quark motion, have been derived. Wave functions are determined by the gauge invariant method. The V.A. Fock gauge condition is used in the construction. Despite the transl tional noninvariance of the gauge condition the standard separation of variables has been obtained and wave function doesn't contain gauge exponents

Simulation of wind wave growth with reference source functions

Science.gov (United States)

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

2013-04-01

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

Statistical wave function

International Nuclear Information System (INIS)

Levine, R.D.

1988-01-01

Statistical considerations are applied to quantum mechanical amplitudes. The physical motivation is the progress in the spectroscopy of highly excited states. The corresponding wave functions are strongly mixed. In terms of a basis set of eigenfunctions of a zeroth-order Hamiltonian with good quantum numbers, such wave functions have contributions from many basis states. The vector x is considered whose components are the expansion coefficients in that basis. Any amplitude can be written as a dagger x x. It is argued that the components of x and hence other amplitudes can be regarded as random variables. The maximum entropy formalism is applied to determine the corresponding distribution function. Two amplitudes a dagger x x and b dagger x x are independently distributed if b dagger x a = 0. It is suggested that the theory of quantal measurements implies that, in general, one can one determine the distribution of amplitudes and not the amplitudes themselves

Boundary conditions of the exact impulse wave function

International Nuclear Information System (INIS)

Gravielle, M.; Miraglia, J.E.

1997-01-01

The behavior of the exact impulse wave function is investigated at intermediate and high impact energies. Numerical details of the wave function and its perturbative potential are reported. We conclude that the impulse wave function does not tend to the proper Coulomb asymptotic limit. For electron capture, however, it is shown that the impulse wave function produces reliable probabilities even for intermediate velocities and symmetric collision systems. copyright 1997 The American Physical Society

Full Wave Function Optimization with Quantum Monte Carlo and Its Effect on the Dissociation Energy of FeS.

Science.gov (United States)

Haghighi Mood, Kaveh; Lüchow, Arne

2017-08-17

Diffusion quantum Monte Carlo calculations with partial and full optimization of the guide function are carried out for the dissociation of the FeS molecule. For the first time, quantum Monte Carlo orbital optimization for transition metal compounds is performed. It is demonstrated that energy optimization of the orbitals of a complete active space wave function in the presence of a Jastrow correlation function is required to obtain agreement with the experimental dissociation energy. Furthermore, it is shown that orbital optimization leads to a 5 Δ ground state, in agreement with experiments but in disagreement with other high-level ab initio wave function calculations which all predict a 5 Σ + ground state. The role of the Jastrow factor in DMC calculations with pseudopotentials is investigated. The results suggest that a large Jastrow factor may improve the DMC accuracy substantially at small additional cost.

SO-FDTD method and its application to the calculation of electromagnetic wave reflection coefficients of plasma

International Nuclear Information System (INIS)

Yang Hongwei; Nanjing Agricultural Univ., Nanjing; Chen Rushan; Zhang Yun

2006-01-01

The dielectric property of dispersive media is written as rational polynomial function, the relation between D and E is derived in time domain. It is named shift operator FDTD (SO-FDTD) method. The high accuracy and efficiency of this method is confirmed by computing the reflection coefficients of electromagnetic waves by a collisional plasma slab. The reflection coefficients between plasma and the atmosphere or vacuum can be calculated by using the SO-FDTD method. The result is that the reflection coefficients are affected by plasma thickness, electron numerical density, the distributing orderliness of electron density, and incidence wave frequency. (authors)

Deep inelastic scattering and light-cone wave functions

International Nuclear Information System (INIS)

Belyaev, V.M.; Johnson, M.B.

1996-01-01

In the framework of light-cone QCD rules, we study the valence quark distribution function q(x B ) of a pion for moderate x B . The sum rule with the leading twist-2 wave function gives q(x B ) = φ π (x B ). Twist-4 wave functions give about 30% for x B ∼0.5. It is shown that QCD sum rule predictions, with the asymptotic pion wave function, are in good agreement with experimental data. We found that a two-hump profile for the twist-2 wave function leads to a valence quark distribution function that contradicts experimental data

On single nucleon wave functions in nuclei

International Nuclear Information System (INIS)

Talmi, Igal

2011-01-01

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

The two-wave X-ray field calculated by means of integral-equation methods

International Nuclear Information System (INIS)

Bremer, J.

1984-01-01

The problem of calculating the two-wave X-ray field on the basis of the Takagi-Taupin equations is discussed for the general case of curved lattice planes. A two-dimensional integral equation which incorporates the nature of the incoming radiation, the form of the crystal/vacuum boundary, and the curvature of the structure, is deduced. Analytical solutions for the symmetrical Laue case with incoming plane waves are obtained directly for perfect crystals by means of iteration. The same method permits a simple derivation of the narrow-wave Laue and Bragg cases. Modulated wave fronts are discussed, and it is shown that a cut-off in the width of an incoming plane wave leads to lateral oscillations which are superimposed on the Pendelloesung fringes. Bragg and Laue shadow fields are obtained. The influence of a non-zero kernel is discussed and a numerical procedure for calculating wave amplitudes in curved crystals is presented. (Auth.)

Coronary wave energy: a novel predictor of functional recovery after myocardial infarction.

Science.gov (United States)

De Silva, Kalpa; Foster, Paul; Guilcher, Antoine; Bandara, Asela; Jogiya, Roy; Lockie, Tim; Chowiencyzk, Phil; Nagel, Eike; Marber, Michael; Redwood, Simon; Plein, Sven; Perera, Divaka

2013-04-01

Revascularization after acute coronary syndromes provides prognostic benefit, provided that the subtended myocardium is viable. The microcirculation and contractility of the subtended myocardium affect propagation of coronary flow, which can be characterized by wave intensity analysis. The study objective was to determine in acute coronary syndromes whether early wave intensity analysis-derived microcirculatory (backward) expansion wave energy predicts late viability, defined by functional recovery. Thirty-one patients (58±11 years) were enrolled after non-ST elevation myocardial infarction. Regional left ventricular function and late-gadolinium enhancement were assessed by cardiac magnetic resonance imaging, before and 3 months after revascularization. The backward-traveling (microcirculatory) expansion wave was derived from wave intensity analysis of phasic coronary pressure and velocity in the infarct-related artery, whereas mean values were used to calculate hyperemic microvascular resistance. Twelve-hour troponin T, left ventricular ejection fraction, and percentage late-gadolinium enhancement mass were 1.35±1.21 µg/L, 56±11%, and 8.4±6.0%, respectively. The infarct-related artery backward-traveling (microcirculatory) expansion wave was inversely correlated with late-gadolinium enhancement infarct mass (r=-0.81; Pwave threshold of 2.8 W m(-2) s(-2)×10(5) predicted functional recovery with sensitivity and specificity of 0.91 and 0.82 (AUC 0.88). Hyperemic microvascular resistance correlated with late-gadolinium enhancement mass (r=0.48; P=0.03) but not left ventricular recovery (r=-0.34; P=0.07). The microcirculation-derived backward expansion wave is a new index that correlates with the magnitude and location of infarction, which may allow for the prediction of functional myocardial recovery. Coronary wave intensity analysis may facilitate myocardial viability assessment during cardiac catheterization.

Relation between equal-time and light-front wave functions

International Nuclear Information System (INIS)

Miller, Gerald A.; Tiburzi, Brian C.

2010-01-01

The relation between equal-time and light-front wave functions is studied using models for which the four-dimensional solution of the Bethe-Salpeter wave function can be obtained. The popular prescription of defining the longitudinal momentum fraction using the instant-form free kinetic energy and third component of momentum is found to be incorrect except in the nonrelativistic limit. One may obtain light-front wave functions from rest-frame, instant-form wave functions by boosting the latter wave functions to the infinite momentum frame. Despite this difficulty, we prove a relation between certain integrals of the equal-time and light-front wave functions.

MONOTONIC DERIVATIVE CORRECTION FOR CALCULATION OF SUPERSONIC FLOWS WITH SHOCK WAVES

Directory of Open Access Journals (Sweden)

P. V. Bulat

2015-07-01

Full Text Available Subject of Research. Numerical solution methods of gas dynamics problems based on exact and approximate solution of Riemann problem are considered. We have developed an approach to the solution of Euler equations describing flows of inviscid compressible gas based on finite volume method and finite difference schemes of various order of accuracy. Godunov scheme, Kolgan scheme, Roe scheme, Harten scheme and Chakravarthy-Osher scheme are used in calculations (order of accuracy of finite difference schemes varies from 1st to 3rd. Comparison of accuracy and efficiency of various finite difference schemes is demonstrated on the calculation example of inviscid compressible gas flow in Laval nozzle in the case of continuous acceleration of flow in the nozzle and in the case of nozzle shock wave presence. Conclusions about accuracy of various finite difference schemes and time required for calculations are made. Main Results. Comparative analysis of difference schemes for Euler equations integration has been carried out. These schemes are based on accurate and approximate solution for the problem of an arbitrary discontinuity breakdown. Calculation results show that monotonic derivative correction provides numerical solution uniformity in the breakdown neighbourhood. From the one hand, it prevents formation of new points of extremum, providing the monotonicity property, but from the other hand, causes smoothing of existing minimums and maximums and accuracy loss. Practical Relevance. Developed numerical calculation method gives the possibility to perform high accuracy calculations of flows with strong non-stationary shock and detonation waves. At the same time, there are no non-physical solution oscillations on the shock wave front.

Taylor-series method for four-nucleon wave functions

International Nuclear Information System (INIS)

Sandulescu, A.; Tarnoveanu, I.; Rizea, M.

1977-09-01

Taylor-series method for transforming the infinite or finite well two-nucleon wave functions from individual coordinates to relative and c.m. coordinates, by expanding the single particle shell model wave functions around c.m. of the system, is generalized to four-nucleon wave functions. Also the connections with the Talmi-Moshinsky method for two and four harmonic oscillator wave functions are deduced. For both methods Fortran IV programs for the expansion coefficients have been written and the equivalence of corresponding expressions numerically proved. (author)

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

International Nuclear Information System (INIS)

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

2017-01-01

Highlights: • Propose three parallel orbital-updating based plane-wave basis methods for electronic structure calculations. • These new methods can avoid the generating of large scale eigenvalue problems and then reduce the computational cost. • These new methods allow for two-level parallelization which is particularly interesting for large scale parallelization. • Numerical experiments show that these new methods are reliable and efficient for large scale calculations on modern supercomputers. - Abstract: Motivated by the recently proposed parallel orbital-updating approach in real space method , we propose a parallel orbital-updating based plane-wave basis method for electronic structure calculations, for solving the corresponding eigenvalue problems. In addition, we propose two new modified parallel orbital-updating methods. Compared to the traditional plane-wave methods, our methods allow for two-level parallelization, which is particularly interesting for large scale parallelization. Numerical experiments show that these new methods are more reliable and efficient for large scale calculations on modern supercomputers.

Covariance Function for Nearshore Wave Assimilation Systems

Science.gov (United States)

2018-01-30

which is applicable for any spectral wave model. The four dimensional variational (4DVar) assimilation methods are based on the mathematical ...covariance can be modeled by a parameterized Gaussian function, for nearshore wave assimilation applications , the covariance function depends primarily on...SPECTRAL ACTION DENSITY, RESPECTIVELY. ............................ 5 FIGURE 2. TOP ROW: STATISTICAL ANALYSIS OF THE WAVE-FIELD PROPERTIES AT THE

Green function for three-wave coupling problems

International Nuclear Information System (INIS)

Molevich, N E

2001-01-01

The Green function is found for three-wave coupling problems. The function was used for analysis of parametric amplification in dissipative and active media. It is shown that the parametric increment in active media can become exponential. As an example, the nonstationary stimulated scattering of electromagnetic waves by sound and temperatures waves is considered. (nonlinear optical phenomena)

QCD non-perturbative study in radiative and pure-leptonic decays of Bc by wave function

International Nuclear Information System (INIS)

Guo Peng; Hou Zhaoyu; Zhi Haisu

2012-01-01

The radiative and pure-leptonic decays of B c mesons are of hadrons uncertainty in theoretical calculations. Using three types of the B c meson wave functions which describe the characteristics of the QCD non-perturbative and by controlling the parameters in them, the uncertainties of B c meson decay caused by the hadron decay model are studied in detail. The theoretical results show the branching ratios are (1.81981∼3.18961) × 10 -5 , which are sensitive to the type of wave functions. (authors)

Iterative calculation of reflected and transmitted acoustic waves at a rough interface

NARCIS (Netherlands)

Berkhoff, Arthur P.; van den Berg, P.M.; Thijssen, J.M.

A rigorous iterative technique is described for calculating the acoustic wave reflection and transmission at an irregular interface between two different media. The method is based upon a plane-wave expansion technique in which the acoustic field equations and the radiation condition are satisfied

Mathieu functions describing particles evolving in electromagnetic waves

Science.gov (United States)

Mihu, Denisa-Andreea; Dariescu, Marina-Aura

2017-12-01

Solutions of Klein-Gordon equation for particles moving in a standing wave configuration bring into attention an intricate and complicated category of special functions, namely the Mathieu functions. The stability of the solutions governed by the intercorrelation between Mathieu equation' parameters is discussed. For specific intervals of the wave number, the instability regime installs, pointing out the tendency of exponential growth for the oscillatory wave functions, as a consequence of parametric resonance phenomenon. The expression of the wave function allows the computation of the four-dimensional conserved current density components.

Six Impossible Things: Fractional Charge From Laughlin's Wave Function

International Nuclear Information System (INIS)

Shrivastava, Keshav N.

2010-01-01

The Laughlin's wave function is found to be the zero-energy ground state of a δ-function Hamiltonian. The finite negative value of the ground state energy which is 91 per cent of Wigner value, can be obtained only when Coulomb correlations are introduced. The Laughlin's wave function is of short range and it overlaps with that of the exact wave functions of small (number of electrons 2 or 5) systems. (i) It is impossible to obtain fractional charge from Laughlin's wave function. (ii) It is impossible to prove that the Laughlin's wave function gives the ground state of the Coulomb Hamiltonian. (iii) It is impossible to have particle-hole symmetry in the Laughlin's wave function. (iv) It is impossible to derive the value of m in the Laughlin's wave function. The value of m in ψ m can not be proved to be 3 or 5. (v) It is impossible to prove that the Laughlin's state is incompressible because the compressible states are also likely. (vi) It is impossible for the Laughlin's wave function to have spin. This effort is directed to explain the experimental data of quantum Hall effect in GaAs/AlGaAs.

Distorted wave calculations for double electron transfer

International Nuclear Information System (INIS)

Martinez, A.E.; Rivarola, R.D.; Gayet, R.; Hanssen, J.

1992-01-01

The resonant double electron capture by alpha particles in helium targets is studied, at intermediate and high collision energies, using the Continuum Distorted Wave - Eikonal Initial State (CDW-EIS) model. Differential and total cross sections for capture into the He (1 s 2 ) final state are calculated in the framework of an Independent Electron Approximation (IEA). Theoretical results are compared with the experimental data available at present for capture into any final state of helium. (author)

Coulomb singularities in scattering wave functions of spin-orbit-coupled states

International Nuclear Information System (INIS)

Bogdanski, P.; Ouerdane, H.

2011-01-01

We report on our analysis of the Coulomb singularity problem in the frame of the coupled channel scattering theory including spin-orbit interaction. We assume that the coupling between the partial wave components involves orbital angular momenta such that Δl= 0, ±2. In these conditions, the two radial functions, components of a partial wave associated to two values of the angular momentum l, satisfy a system of two second-order ordinary differential equations. We examine the difficulties arising in the analysis of the behavior of the regular solutions near the origin because of this coupling. First, we demonstrate that for a singularity of the first kind in the potential, one of the solutions is not amenable to a power series expansion. The use of the Lippmann-Schwinger equations confirms this fact: a logarithmic divergence arises at the second iteration. To overcome this difficulty, we introduce two auxilliary functions which, together with the two radial functions, satisfy a system of four first-order differential equations. The reduction of the order of the differential system enables us to use a matrix-based approach, which generalizes the standard Frobenius method. We illustrate our analysis with numerical calculations of coupled scattering wave functions in a solid-state system.

2.5D S-wave velocity model of the TESZ area in northern Poland from receiver function analysis

Science.gov (United States)

Wilde-Piorko, Monika; Polkowski, Marcin; Grad, Marek

2016-04-01

Receiver function (RF) locally provides the signature of sharp seismic discontinuities and information about the shear wave (S-wave) velocity distribution beneath the seismic station. The data recorded by "13 BB Star" broadband seismic stations (Grad et al., 2015) and by few PASSEQ broadband seismic stations (Wilde-Piórko et al., 2008) are analysed to investigate the crustal and upper mantle structure in the Trans-European Suture Zone (TESZ) in northern Poland. The TESZ is one of the most prominent suture zones in Europe separating the young Palaeozoic platform from the much older Precambrian East European craton. Compilation of over thirty deep seismic refraction and wide angle reflection profiles, vertical seismic profiling in over one hundred thousand boreholes and magnetic, gravity, magnetotelluric and thermal methods allowed for creation a high-resolution 3D P-wave velocity model down to 60 km depth in the area of Poland (Grad et al. 2016). On the other hand the receiver function methods give an opportunity for creation the S-wave velocity model. Modified ray-tracing method (Langston, 1977) are used to calculate the response of the structure with dipping interfaces to the incoming plane wave with fixed slowness and back-azimuth. 3D P-wave velocity model are interpolated to 2.5D P-wave velocity model beneath each seismic station and synthetic back-azimuthal sections of receiver function are calculated for different Vp/Vs ratio. Densities are calculated with combined formulas of Berteussen (1977) and Gardner et al. (1974). Next, the synthetic back-azimuthal sections of RF are compared with observed back-azimuthal sections of RF for "13 BB Star" and PASSEQ seismic stations to find the best 2.5D S-wave models down to 60 km depth. National Science Centre Poland provided financial support for this work by NCN grant DEC-2011/02/A/ST10/00284.

Noncommuting limits of oscillator wave functions

International Nuclear Information System (INIS)

Daboul, J.; Pogosyan, G. S.; Wolf, K. B.

2007-01-01

Quantum harmonic oscillators with spring constants k > 0 plus constant forces f exhibit rescaled and displaced Hermite-Gaussian wave functions, and discrete, lower bound spectra. We examine their limits when (k, f) → (0, 0) along two different paths. When f → 0 and then k → 0, the contraction is standard: the system becomes free with a double continuous, positive spectrum, and the wave functions limit to plane waves of definite parity. On the other hand, when k → 0 first, the contraction path passes through the free-fall system, with a continuous, nondegenerate, unbounded spectrum and displaced Airy wave functions, while parity is lost. The subsequent f → 0 limit of the nonstandard path shows the dc hysteresis phenomenon of noncommuting contractions: the lost parity reappears as an infinitely oscillating superposition of the two limiting solutions that are related by the symmetry

Self-interaction corrected density functional calculations of molecular Rydberg states

International Nuclear Information System (INIS)

Gudmundsdóttir, Hildur; Zhang, Yao; Weber, Peter M.; Jónsson, Hannes

2013-01-01

A method is presented for calculating the wave function and energy of Rydberg excited states of molecules. A good estimate of the Rydberg state orbital is obtained using ground state density functional theory including Perdew-Zunger self-interaction correction and an optimized effective potential. The total energy of the excited molecule is obtained using the Delta Self-Consistent Field method where an electron is removed from the highest occupied orbital and placed in the Rydberg orbital. Results are presented for the first few Rydberg states of NH 3 , H 2 O, H 2 CO, C 2 H 4 , and N(CH 3 ) 3 . The mean absolute error in the energy of the 33 molecular Rydberg states presented here is 0.18 eV. The orbitals are represented on a real space grid, avoiding the dependence on diffuse atomic basis sets. As in standard density functional theory calculations, the computational effort scales as NM 2 where N is the number of orbitals and M is the number of grid points included in the calculation. Due to the slow scaling of the computational effort with system size and the high level of parallelism in the real space grid approach, the method presented here makes it possible to estimate Rydberg electron binding energy in large molecules

ONETEP: linear-scaling density-functional theory with plane-waves

International Nuclear Information System (INIS)

Haynes, P D; Mostof, A A; Skylaris, C-K; Payne, M C

2006-01-01

This paper provides a general overview of the methodology implemented in onetep (Order-N Electronic Total Energy Package), a parallel density-functional theory code for largescale first-principles quantum-mechanical calculations. The distinctive features of onetep are linear-scaling in both computational effort and resources, obtained by making well-controlled approximations which enable simulations to be performed with plane-wave accuracy. Titanium dioxide clusters of increasing size designed to mimic surfaces are studied to demonstrate the accuracy and scaling of onetep

Improved wave functions for large-N expansions

International Nuclear Information System (INIS)

Imbo, T.; Sukhatme, U.

1985-01-01

Existing large-N expansions of radial wave functions phi/sub n/,l(r) are only accurate near the minimum of the effective potential. Within the framework of the shifted 1/N expansion, we use known analytic results to motivate a simple modification so that the improved wave functions are accurate over a wide range of r and any choice of quantum numbers n and l. It is shown that these wave functions yield simple and accurate analytic expressions for certain quantities of interest in quarkonium physics

AORSA full wave calculations of helicon waves in DIII-D and ITER

Science.gov (United States)

Lau, C.; Jaeger, E. F.; Bertelli, N.; Berry, L. A.; Green, D. L.; Murakami, M.; Park, J. M.; Pinsker, R. I.; Prater, R.

2018-06-01

Helicon waves have been recently proposed as an off-axis current drive actuator for DIII-D, FNSF, and DEMO tokamaks. Previous ray tracing modeling using GENRAY predicts strong single pass absorption and current drive in the mid-radius region on DIII-D in high beta tokamak discharges. The full wave code AORSA, which is valid to all order of Larmor radius and can resolve arbitrary ion cyclotron harmonics, has been used to validate the ray tracing technique. If the scrape-off-layer (SOL) is ignored in the modeling, AORSA agrees with GENRAY in both the amplitude and location of driven current for DIII-D and ITER cases. These models also show that helicon current drive can possibly be an efficient current drive actuator for ITER. Previous GENRAY analysis did not include the SOL. AORSA has also been used to extend the simulations to include the SOL and to estimate possible power losses of helicon waves in the SOL. AORSA calculations show that another mode can propagate in the SOL and lead to significant (~10%–20%) SOL losses at high SOL densities. Optimizing the SOL density profile can reduce these SOL losses to a few percent.

Density-density functionals and effective potentials in many-body electronic structure calculations

International Nuclear Information System (INIS)

Reboredo, Fernando A.; Kent, Paul R.

2008-01-01

We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We focus on diffusion quantum Monte Carlo applications that require trial wave functions with optimal Fermion nodes. The theory is extensible and can be used to understand current practices in several electronic structure methods within a generalized density functional framework. The theory justifies and stimulates the search of optimal empirical density functionals and effective potentials for accurate calculations of the properties of real materials, but also cautions on the limits of their applicability. The concepts are tested and validated with a near-analytic model.

Nonstandard jump functions for radically symmetric shock waves

International Nuclear Information System (INIS)

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

2008-01-01

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

Integral transform technique for meson wave functions

International Nuclear Information System (INIS)

Bakulev, A.P.; Mikhajlov, S.V.

1996-01-01

In a recent paper [1] we proposed a new approach for extracting the wave function of the π-meson φ π (x) and the masses and wave functions of its first resonances from the new QCD sum rules for nondiagonal correlators obtained in [2]. Here, we test our approach using an exactly solvable toy model as an illustrating example. We demonstrate the validity of the method and suggest a pure algebraic procedure for extracting the masses and wave functions relating to the case under investigation. We also explore the stability of the procedure under perturbations of the theoretical part of the sum rule. In application to the pion case, this results not only in the mass and wave function of the first resonance (π'), but also in the estimation of π''-mass. 17 refs., 11 figs

Modulation transfer function of a fish-eye lens based on the sixth-order wave aberration theory.

Science.gov (United States)

Jia, Han; Lu, Lijun; Cao, Yiqing

2018-01-10

A calculation program of the modulation transfer function (MTF) of a fish-eye lens is developed with the autocorrelation method, in which the sixth-order wave aberration theory of ultra-wide-angle optical systems is used to simulate the wave aberration distribution at the exit pupil of the optical systems. The autocorrelation integral is processed with the Gauss-Legendre integral, and the magnification chromatic aberration is discussed to calculate polychromatic MTF. The MTF calculation results of a given example are then compared with those previously obtained based on the fourth-order wave aberration theory of plane-symmetrical optical systems and with those from the Zemax program. The study shows that MTF based on the sixth-order wave aberration theory has satisfactory calculation accuracy even for a fish-eye lens with a large acceptance aperture. And the impacts of different types of aberrations on the MTF of a fish-eye lens are analyzed. Finally, we apply the self-adaptive and normalized real-coded genetic algorithm and the MTF developed in the paper to optimize the Nikon F/2.8 fish-eye lens; consequently, the optimized system shows better MTF performances than those of the original design.

A comparison of density functional theory and coupled cluster methods for the calculation of electric dipole polarizability gradients of methane

DEFF Research Database (Denmark)

Paidarová, Ivana; Sauer, Stephan P. A.

2012-01-01

We have compared the performance of density functional theory (DFT) using five different exchange-correlation functionals with four coupled cluster theory based wave function methods in the calculation of geometrical derivatives of the polarizability tensor of methane. The polarizability gradient...

Alternative Form of the Hydrogenic Wave Functions for an Extended, Uniformly Charged Nucleus.

Science.gov (United States)

Ley-Koo, E.; And Others

1980-01-01

Presented are forms of harmonic oscillator attraction and Coulomb wave functions which can be explicitly constructed and which lead to numerical results for the energy eigenvalues and eigenfunctions of the atomic system. The Schrodinger equation and its solution and specific cases of muonic atoms illustrating numerical calculations are included.…

Updated thermal model using simplified short-wave radiosity calculations

International Nuclear Information System (INIS)

Smith, J.A.; Goltz, S.M.

1994-01-01

An extension to a forest canopy thermal radiance model is described that computes the short-wave energy flux absorbed within the canopy by solving simplified radiosity equations describing flux transfers between canopy ensemble classes partitioned by vegetation layer and leaf slope. Integrated short-wave reflectance and transmittance-factors obtained from measured leaf optical properties were found to be nearly equal for the canopy studied. Short-wave view factor matrices were approximated by combining the average leaf scattering coefficient with the long-wave view factor matrices already incorporated in the model. Both the updated and original models were evaluated for a dense spruce fir forest study site in Central Maine. Canopy short-wave absorption coefficients estimated from detailed Monte Carlo ray tracing calculations were 0.60, 0.04, and 0.03 for the top, middle, and lower canopy layers corresponding to leaf area indices of 4.0, 1.05, and 0.25. The simplified radiosity technique yielded analogous absorption values of 0.55, 0.03, and 0.01. The resulting root mean square error in modeled versus measured canopy temperatures for all layers was less than 1°C with either technique. Maximum error in predicted temperature using the simplified radiosity technique was approximately 2°C during peak solar heating. (author)

Updated thermal model using simplified short-wave radiosity calculations

Energy Technology Data Exchange (ETDEWEB)

Smith, J. A.; Goltz, S. M.

1994-02-15

An extension to a forest canopy thermal radiance model is described that computes the short-wave energy flux absorbed within the canopy by solving simplified radiosity equations describing flux transfers between canopy ensemble classes partitioned by vegetation layer and leaf slope. Integrated short-wave reflectance and transmittance-factors obtained from measured leaf optical properties were found to be nearly equal for the canopy studied. Short-wave view factor matrices were approximated by combining the average leaf scattering coefficient with the long-wave view factor matrices already incorporated in the model. Both the updated and original models were evaluated for a dense spruce fir forest study site in Central Maine. Canopy short-wave absorption coefficients estimated from detailed Monte Carlo ray tracing calculations were 0.60, 0.04, and 0.03 for the top, middle, and lower canopy layers corresponding to leaf area indices of 4.0, 1.05, and 0.25. The simplified radiosity technique yielded analogous absorption values of 0.55, 0.03, and 0.01. The resulting root mean square error in modeled versus measured canopy temperatures for all layers was less than 1°C with either technique. Maximum error in predicted temperature using the simplified radiosity technique was approximately 2°C during peak solar heating. (author)

Calculation of quantum-mechanical system energy spectra using path integrals

International Nuclear Information System (INIS)

Evseev, A.M.; Dmitriev, V.P.

1977-01-01

A solution of the Feynman quantum-mechanical integral connecting a wave function (psi (x, t)) at a moment t+tau (tau → 0) with the wave function at the moment t is provided by complex variable substitution and subsequent path integration. Time dependence of the wave function is calculated by the Monte Carlo method. The Fourier inverse transformation of the wave function by path integration calculated has been applied to determine the energy spectra. Energy spectra are presented of a hydrogen atom derived from wave function psi (x, t) at different x, as well as boson energy spectra of He, Li, and Be atoms obtained from psi (x, t) at X = O

Charge symmetry of electron wave functions in a quantized electromagnetic wave field

Energy Technology Data Exchange (ETDEWEB)

Fedorov, M V [AN SSSR, Moscow. Fizicheskij Inst.

1975-01-01

An attempt to clear up the reasons of the electron charge symmetry violation in the quantum wave field was made in this article. For this purpose the connection between the Dirac equation and the electron wave functions in the external field with the exact equation of quantum electrodynamics is established. Attention is paid to the fact that a number of equations for single-electron wave functions can be used in the framework of the same assumptions. It permits the construction of the charge-symmetric solutions in particular.

Faddeev wave function decomposition using bipolar harmonics

International Nuclear Information System (INIS)

Friar, J.L.; Tomusiak, E.L.; Gibson, B.F.; Payne, G.L.

1981-01-01

The standard partial wave (channel) representation for the Faddeev solution to the Schroedinger equation for the ground state of 3 nucleons is written in terms of functions which couple the interacting pair and spectator angular momenta to give S, P, and D waves. For each such coupling there are three terms, one for each of the three cyclic permutations of the nucleon coordinates. A series of spherical harmonic identities is developed which allows writing the Faddeev solution in terms of a basis set of 5 bipolar harmonics: 1 for S waves; 1 for P waves; and 3 for D waves. The choice of a D-wave basis is largely arbitrary, and specific choices correspond to the decomposition schemes of Derrick and Blatt, Sachs, Gibson and Schiff, and Bolsterli and Jezak. The bipolar harmonic form greatly simplifies applications which utilize the wave function, and we specifically discuss the isoscalar charge (or mass) density and the 3 He Coulomb energy

User guide – COE Calculation Tool for Wave Energy Converters

DEFF Research Database (Denmark)

Chozas, Julia Fernandez; Kofoed, Jens Peter; Jensen, Niels Ejner Helstrup

Aalborg University together with Energinet.dk and Julia F. Chozas Consulting Engineer, have released a freely available online spreadsheet to evaluate the Levelised Cost of Energy (LCOE) for wave energy projects. The open-access tool calculates the LCOE based on the power production of a Wave...... Energy Converter (WEC) at a particular location. Production data may derive from laboratory testing, numerical modelling or from sea trials. The tool has been developed as a transparent and simple model that evaluates WEC’s economic feasibility in a range of locations, while scaling WEC’s features...

Optimization of nonlinear wave function parameters

International Nuclear Information System (INIS)

Shepard, R.; Minkoff, M.; Chemistry

2006-01-01

An energy-based optimization method is presented for our recently developed nonlinear wave function expansion form for electronic wave functions. This expansion form is based on spin eigenfunctions, using the graphical unitary group approach (GUGA). The wave function is expanded in a basis of product functions, allowing application to closed-shell and open-shell systems and to ground and excited electronic states. Each product basis function is itself a multiconfigurational function that depends on a relatively small number of nonlinear parameters called arc factors. The energy-based optimization is formulated in terms of analytic arc factor gradients and orbital-level Hamiltonian matrices that correspond to a specific kind of uncontraction of each of the product basis functions. These orbital-level Hamiltonian matrices give an intuitive representation of the energy in terms of disjoint subsets of the arc factors, they provide for an efficient computation of gradients of the energy with respect to the arc factors, and they allow optimal arc factors to be determined in closed form for subspaces of the full variation problem. Timings for energy and arc factor gradient computations involving expansion spaces of > 10 24 configuration state functions are reported. Preliminary convergence studies and molecular dissociation curves are presented for some small molecules

Measurement as absorption of Feynman trajectories: Collapse of the wave function can be avoided

International Nuclear Information System (INIS)

Marchewka, A.; Schuss, Z.

2002-01-01

We define a measuring device (detector) of the coordinate of quantum particle as an absorbing wall that cuts off the particle's wave function. The wave function in the presence of such a detector vanishes on the detector. The trace the absorbed particles leave on the detector is identified as the absorption current density on the detector. This density is calculated from the solution of Schroedinger's equation with a reflecting boundary at the detector. This current density is not the usual Schroedinger current density. We define the probability distribution of the time of arrival to a detector in terms of the absorption current density. We define coordinate measurement by an absorbing wall in terms of four postulates. In the resulting theory the quantum-mechanical collapse of the wave function is replaced with the usual collapse of the probability distribution after observation. Two measurement experiments are proposed to measure time of arrival and the probability density function of a freely propagating two-dimensional Gaussian packet from the measurement of the absorption current on two planes

Renormalization-group decimation technique for spectra, wave-functions and density of states

International Nuclear Information System (INIS)

Wiecko, C.; Roman, E.

1983-09-01

The Renormalization Group decimation technique is very useful for problems described by 1-d nearest neighbour tight-binding model with or without translational invariance. We show how spectra, wave-functions and density of states can be calculated with little numerical work from the renormalized coefficients upon iteration. The results of this new procedure are verified using the model of Soukoulis and Economou. (author)

Tur\\'an type inequalities for regular Coulomb wave functions

OpenAIRE

Baricz, Árpád

2015-01-01

Tur\\'an, Mitrinovi\\'c-Adamovi\\'c and Wilker type inequalities are deduced for regular Coulomb wave functions. The proofs are based on a Mittag-Leffler expansion for the regular Coulomb wave function, which may be of independent interest. Moreover, some complete monotonicity results concerning the Coulomb zeta functions and some interlacing properties of the zeros of Coulomb wave functions are given.

Relativistic bound state wave functions

International Nuclear Information System (INIS)

Micu, L.

2005-01-01

A particular method of writing the bound state wave functions in relativistic form is applied to the solutions of the Dirac equation with confining potentials in order to obtain a relativistic description of a quark antiquark bound system representing a given meson. Concerning the role of the effective constituent in the present approach we first observe that without this additional constituent we couldn't expand the bound state wave function in terms of products of free states. Indeed, we notice that if the wave function depends on the relative coordinates only, all the expansion coefficients would be infinite. Secondly we remark that the effective constituent enabled us to give a Lorentz covariant meaning to the potential energy of the bound system which is now seen as the 4th component of a 4-momentum. On the other side, by relating the effective constituent to the quantum fluctuations of the background field which generate the binding, we provided a justification for the existence of some spatial degrees of freedom accompanying the interaction potential. These ones, which are quite unusual in quantum mechanics, in our model are the natural consequence of the the independence of the quarks and can be seen as the effect of the imperfect cancellation of the vector momenta during the quantum fluctuations. Related with all these we remark that the adequate representation for the relativistic description of a bound system is the momentum representation, because of the transparent and easy way of writing the conservation laws and the transformation properties of the wave functions. The only condition to be fulfilled is to find a suitable way to take into account the potential energy of the bound system. A particular feature of the present approach is that the confining forces are due to a kind of glue where both quarks are embedded. This recalls other bound state models where the wave function is factorized in terms of constituent wave functions and the confinement is

Study of Ion Acoustic Wave Damping through Green's Functions

DEFF Research Database (Denmark)

Hsuan, H.C.S.; Jensen, Vagn Orla

1973-01-01

Green's function analyses of ion acoustic waves in streaming plasmas show that, in general, the waves damp algebraically rather than exponentially with distance from exciter.......Green's function analyses of ion acoustic waves in streaming plasmas show that, in general, the waves damp algebraically rather than exponentially with distance from exciter....

Exact exchange plane-wave-pseudopotential calculations for slabs: Extending the width of the vacuum

Science.gov (United States)

Engel, Eberhard

2018-04-01

Standard plane-wave pseudopotential (PWPP) calculations for slabs such as graphene become extremely demanding, as soon as the exact exchange (EXX) of density functional theory is applied. Even if the Krieger-Li-Iafrate (KLI) approximation for the EXX potential is utilized, such EXX-PWPP calculations suffer from the fact that an accurate representation of the occupied states throughout the complete vacuum between the replicas of the slab is required. In this contribution, a robust and efficient extension scheme for the PWPP states is introduced, which ensures the correct exponential decay of the slab states in the vacuum for standard cutoff energies and therefore facilitates EXX-PWPP calculations for very wide vacua and rather thick slabs. Using this scheme, it is explicitly verified that the Slater component of the EXX/KLI potential decays as -1 /z over an extended region sufficiently far from the surface (assumed to be perpendicular to the z direction) and from the middle of the vacuum, thus reproducing the asymptotic behavior of the exact EXX potential of a single slab. The calculations also reveal that the orbital-shift component of the EXX/KLI potential is quite sizable in the asymptotic region. In spite of the long-range exchange potential, the replicas of the slab decouple rather quickly with increasing width of the vacuum. Relying on the identity of the work function with the Fermi energy obtained with a suitably normalized total potential, the present EXX/KLI calculations predict work functions for both graphene and the Si(111) surface which are substantially larger than the corresponding experimental data. Together with the size of the orbital-shift potential in the asymptotic region, the very large EXX/KLI work functions indicate a failure of the KLI approximation for nonmetallic slabs.

Modeling ionization by helicon waves

International Nuclear Information System (INIS)

Degeling, A.W.; Boswell, R.W.

1997-01-01

The response of the electron distribution function in one dimension to a traveling wave electric field is modeled for parameters relevant to a low-pressure helicon wave plasma source, and the resulting change in the ionization rate calculated. This is done by calculating the trajectories of individual electrons in a given wave field and assuming no collisions to build up the distribution function as the distance from the antenna is increased. The ionization rate is calculated for argon by considering the ionization cross section and electron flux at a specified position and time relative to the left-hand boundary, where the distribution function is assumed to be Maxwellian and the wave travels to the right. The simulation shows pulses in the ionization rate that move away from the antenna at the phase velocity of the wave, demonstrating the effect of resonant electrons trapped in the wave close-quote s frame of reference. It is found that the ionization rate is highest when the phase velocity of the wave is between 2 and 3x10 6 m/s, where the electrons interacting strongly with the wave (i.e., electrons with velocities inside the wave close-quote s open-quotes trapping widthclose quotes) have initial energies just below the ionization threshold. Results from the model are compared with experimental data and show reasonable qualitative agreement. copyright 1997 American Institute of Physics

Wave function of free electron in a strong laser plasma

International Nuclear Information System (INIS)

Zhu Shitong; Shen Wenda; Guo Qizhi

1993-01-01

The wave function of free electron in a strong laser plasma is obtained by solving exactly the Dirac equation in a curved space-time with optical metric for the laser plasma. When the laser field is diminished to zero, the wave function is naturally reduced to relativistic wave function of free electron. The possible application of the wave function is discussed

Orbital and total atomic momentum expectation values with Roothaan-Hartree-Fock wave functions

International Nuclear Information System (INIS)

De La Vega, J.M.G.; Miguel, B.

1993-01-01

Orbital and total momentum expectation values are computed using the Roothaan-Hartree-Fock wave functions of Clementi and Roetti. These values are calculated analytically and may be used to study the quality of basis sets. Tabulations for ground and excited states of atoms from Z = 2 to Z = 54 are presented. 23 refs., 1 tab

Linear augmented plane wave method for self-consistent calculations

International Nuclear Information System (INIS)

Takeda, T.; Kuebler, J.

1979-01-01

O.K. Andersen has recently introduced a linear augmented plane wave method (LAPW) for the calculation of electronic structure that was shown to be computationally fast. A more general formulation of an LAPW method is presented here. It makes use of a freely disposable number of eigenfunctions of the radial Schroedinger equation. These eigenfunctions can be selected in a self-consistent way. The present formulation also results in a computationally fast method. It is shown that Andersen's LAPW is obtained in a special limit from the present formulation. Self-consistent test calculations for copper show the present method to be remarkably accurate. As an application, scalar-relativistic self-consistent calculations are presented for the band structure of FCC lanthanum. (author)

Heavy quark fragmentation functions for D-wave quarkonium and charmed beauty mesons

International Nuclear Information System (INIS)

Cheung, K.; Yuan, T.C.

1995-09-01

At the large transverse momentum region, the production of heavy-heavy bound-states such as charmonium, bottomonium, and anti bc mesons in high energy e + e - and hadronic collisions is dominated by parton fragmentation. The authors calculate the heavy quark fragmentation functions into the D-wave quarkonium and anti bc mesons to leading order in the strong coupling constant and in the non-relativistic expansion. In the anti bc meson case, one set of its D-wave states is expected to lie below the open flavor threshold. The total fragmentation probability for a anti b antiquark to split into the D-wave anti bc mesons is about 2 x 10 -5 , which implies that only 2% of the total pseudo-scalar ground state B c comes from the cascades of these orbitally excited states

Monte Carlo code Serpent calculation of the parameters of the stationary nuclear fission wave

Directory of Open Access Journals (Sweden)

V. M. Khotyayintsev

2017-12-01

Full Text Available n this work, propagation of the stationary nuclear fission wave was simulated for series of fixed power values using Monte Carlo code Serpent. The wave moved in the axial direction in 5 m long cylindrical core of fast reactor with pure 238U raw fuel. Stationary wave mode arises some period later after the wave ignition and lasts sufficiently long to determine kef with high enough accuracy. The velocity characteristic of the reactor was determined as the dependence of the wave velocity on the neutron multiplication factor. As we have recently shown within a one-group diffusion description, the velocity characteristic is two-valued due to the effect of concentration mechanisms, while thermal feedback affects it only quantitatively. The shape and parameters of the velocity characteristic critically affect feasibility of the reactor design since stationary wave solutions of the lower branch are unstable and do not correspond to any real waves in self-regulated reactor, like CANDLE. In this work calculations were performed without taking into account thermal feedback. They confirm that theoretical dependence correctly describes the shape of the velocity characteristic calculated using the results of the Serpent modeling.

On quantum mechanical phase-space wave functions

DEFF Research Database (Denmark)

Wlodarz, Joachim J.

1994-01-01

An approach to quantum mechanics based on the notion of a phase-space wave function is proposed within the Weyl-Wigner-Moyal representation. It is shown that the Schrodinger equation for the phase-space wave function is equivalent to the quantum Liouville equation for the Wigner distribution...... function. The relationship to the recent results by Torres-Vega and Frederick [J. Chem. Phys. 98, 3103 (1993)] is also discussed....

Green function formalism for nonlinear acoustic waves in layered media

International Nuclear Information System (INIS)

Lobo, A.; Tsoy, E.; De Sterke, C.M.

2000-01-01

Full text: The applications of acoustic waves in identifying defects in adhesive bonds between metallic plates have received little attention at high intensities where the media respond nonlinearly. However, the effects of reduced bond strength are more distinct in the nonlinear response of the structure. Here we assume a weak nonlinearity acting as a small perturbation, thereby reducing the problem to a linear one. This enables us to develop a specialized Green function formalism for calculating acoustic fields in layered media

Improved WKB radial wave functions in several bases

International Nuclear Information System (INIS)

Durand, B.; Durand, L.; Department of Physics, University of Wisconsin, Madison, Wisconsin 53706)

1986-01-01

We develop approximate WKB-like solutions to the radial Schroedinger equation for problems with an angular momentum barrier using Riccati-Bessel, Coulomb, and harmonic-oscillator functions as basis functions. The solutions treat the angular momentum singularity near the origin more accurately in leading approximation than the standard WKB solutions based on sine waves. The solutions based on Riccati-Bessel and free Coulomb wave functions continue smoothly through the inner turning point and are appropriate for scattering problems. The solutions based on oscillator and bound Coulomb wave functions incorporate both turning points smoothly and are particularly appropriate for bound-state problems; no matching of piecewise solutions using Airy functions is necessary

Detailed calculations on low-energy positron-hydrogen-molecule and helium-antihydrogen scattering

Energy Technology Data Exchange (ETDEWEB)

Armour, E A G; Cooper, J N; Gregory, M R; Todd, A C [School of Mathematical Sciences, University of Nottingham, Nottingham NG7 2RD (United Kingdom); Jonsell, S [Department of Physics, University of Swansea, Swansea SA2 8PP (United Kingdom); Plummer, M, E-mail: edward.armour@nottingham.ac.u [Computational Science and Engineering, STFC Daresbury Laboratory, Warrington WA4 4AD (United Kingdom)

2010-01-01

In this paper, we consider two scattering processes: low-energy positron-hydrogen-molecule and helium-antihydrogen scattering. In the positron-hydrogen-molecule scattering calculations, we use the Kohn variational method to calculate Z{sub eff}, the number of target electrons available to the positron for annihilation. In the helium-antihydrogen scattering calculations, we use the Rayleigh-Ritz variational method to calculate a wave function for the leptons as a function of the distance between the helium and the antihydrogen. This is used, together with the associated nuclear wave function and the wave function for {alpha} p-bar + Ps{sup -}, to calculate the cross section for the rearrangement reaction He + H-bar {yields} {alpha} p-bar + Ps{sup -}, using the T-matrix and a form of the distorted wave approximation. For both processes, positron-electron correlation is taken into account accurately using Hylleraas-type functions.

Dispersion calculation method based on S-transform and coordinate rotation for Love channel waves with two components

Science.gov (United States)

Feng, Lei; Zhang, Yugui

2017-08-01

Dispersion analysis is an important part of in-seam seismic data processing, and the calculation accuracy of the dispersion curve directly influences pickup errors of channel wave travel time. To extract an accurate channel wave dispersion curve from in-seam seismic two-component signals, we proposed a time-frequency analysis method based on single-trace signal processing; in addition, we formulated a dispersion calculation equation, based on S-transform, with a freely adjusted filter window width. To unify the azimuth of seismic wave propagation received by a two-component geophone, the original in-seam seismic data undergoes coordinate rotation. The rotation angle can be calculated based on P-wave characteristics, with high energy in the wave propagation direction and weak energy in the vertical direction. With this angle acquisition, a two-component signal can be converted to horizontal and vertical directions. Because Love channel waves have a particle vibration track perpendicular to the wave propagation direction, the signal in the horizontal and vertical directions is mainly Love channel waves. More accurate dispersion characters of Love channel waves can be extracted after the coordinate rotation of two-component signals.

Comparative study on spreading function for directional wave spectra

Digital Repository Service at National Institute of Oceanography (India)

Bhat, S.S.; Anand, N.M.; Nayak, B.U.

-dimensional wave energy S(f) and the directional spreading function D(f, theta). This paper reviews various spreading functions proposed in the past for estimating the directional wave energy and presents their application to the Indian wave condition. It is found...

Leading relativistic corrections for atomic P states calculated with a finite-nuclear-mass approach and all-electron explicitly correlated Gaussian functions

Science.gov (United States)

Stanke, Monika; Bralin, Amir; Bubin, Sergiy; Adamowicz, Ludwik

2018-01-01

In this work we report progress in the development and implementation of quantum-mechanical methods for calculating bound ground and excited states of small atomic systems. The work concerns singlet states with the L =1 total orbital angular momentum (P states). The method is based on the finite-nuclear-mass (non-Born-Oppenheimer; non-BO) approach and the use of all-particle explicitly correlated Gaussian functions for expanding the nonrelativistic wave function of the system. The development presented here includes derivation and implementation of algorithms for calculating the leading relativistic corrections for singlet states. The corrections are determined in the framework of the perturbation theory as expectation values of the corresponding effective operators using the non-BO wave functions. The method is tested in the calculations of the ten lowest 1P states of the helium atom and the four lowest 1P states of the beryllium atom.

Molecular structures from density functional calculations with simulated annealing

International Nuclear Information System (INIS)

Jones, R.O.

1991-01-01

The geometrical structure of any aggregate of atoms is one of its basic properties and, in principle, straightforward to predict. One chooses a structure, determines the total energy E of the system of electrons and ions, and repeats the calculation for all possible geometries. The ground state structure is that with the lowest energy. A quantum mechanical calculation of the exact wave function Ψ would lead to the total energy, but this is practicable only in very small molecules. Furthermore, the number of local minima in the energy surface increases dramatically with increasing molecular size. While traditional ab initio methods have had many impressive successes, the difficulties have meant that they have focused on systems with relatively few local minima, or have used experiments or experience to limit the range of geometries studied. On the other hand, calculations for much larger molecules and extended systems are often forced to use simplifying assumptions about the interatomic forces that limit their predictive capability. The approach described here avoids both of these extremes: Total energies of predictive value are calculated without using semi-empirical force laws, and the problem of multiple minima in the energy surface is addressed. The density functional formalism, with a local density approximation for the exchange-correlation energy, allows one to calculate the total energy for a given geometry in an efficient, if approximate, manner. Calculations for heavier elements are not significantly more difficult than for those in the first row and provide an ideal way to study bonding trends. When coupled with finite-temperature molecular dynamics, this formalism can avoid many of the energetically unfavorable minima in the energy surface. We show here that the method leads to surprising and exciting results. (orig.)

Studing Regional Wave Source Time Functions Using A Massive Automated EGF Deconvolution Procedure

Science.gov (United States)

Xie, J. "; Schaff, D. P.

2010-12-01

Reliably estimated source time functions (STF) from high-frequency regional waveforms, such as Lg, Pn and Pg, provide important input for seismic source studies, explosion detection, and minimization of parameter trade-off in attenuation studies. The empirical Green’s function (EGF) method can be used for estimating STF, but it requires a strict recording condition. Waveforms from pairs of events that are similar in focal mechanism, but different in magnitude must be on-scale recorded on the same stations for the method to work. Searching for such waveforms can be very time consuming, particularly for regional waves that contain complex path effects and have reduced S/N ratios due to attenuation. We have developed a massive, automated procedure to conduct inter-event waveform deconvolution calculations from many candidate event pairs. The procedure automatically evaluates the “spikiness” of the deconvolutions by calculating their “sdc”, which is defined as the peak divided by the background value. The background value is calculated as the mean absolute value of the deconvolution, excluding 10 s around the source time function. When the sdc values are about 10 or higher, the deconvolutions are found to be sufficiently spiky (pulse-like), indicating similar path Green’s functions and good estimates of the STF. We have applied this automated procedure to Lg waves and full regional wavetrains from 989 M ≥ 5 events in and around China, calculating about a million deconvolutions. Of these we found about 2700 deconvolutions with sdc greater than 9, which, if having a sufficiently broad frequency band, can be used to estimate the STF of the larger events. We are currently refining our procedure, as well as the estimated STFs. We will infer the source scaling using the STFs. We will also explore the possibility that the deconvolution procedure could complement cross-correlation in a real time event-screening process.

Use of the Green function method for calculation of cross section of x-ray photoabsorption for solids

International Nuclear Information System (INIS)

Kozhakhmetov, S.K.

1996-01-01

Possibility of Green formalism use for calculation of photoabsorption of high-energy x-ray radiation is shown. Analytical expression for photoabsorption cross section is carried out. It does not contains wave functions in explicit form responding to finite states of photoelectron. 5 refs

Method and basis set dependence of anharmonic ground state nuclear wave functions and zero-point energies: Application to SSSH

Science.gov (United States)

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.

Method and basis set dependence of anharmonic ground state nuclear wave functions and zero-point energies: application to SSSH.

Science.gov (United States)

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.

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

Science.gov (United States)

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.

Distorted wave approach to calculate Auger transition rates of ions in metals

Energy Technology Data Exchange (ETDEWEB)

Deutscher, Stefan A. E-mail: sad@utk.edu; Diez Muino, R.; Arnau, A.; Salin, A.; Zaremba, E

2001-08-01

We evaluate the role of target distortion in the determination of Auger transition rates for multicharged ions in metals. The required two electron matrix elements are calculated using numerical solutions of the Kohn-Sham equations for both the bound and continuum states. Comparisons with calculations performed using plane waves and hydrogenic orbitals are presented.

Time-Dependent Wave Packet Dynamics Calculations of Cross Sections for Ultracold Scattering of Molecules

Science.gov (United States)

Huang, Jiayu; Liu, Shu; Zhang, Dong H.; Krems, Roman V.

2018-04-01

Because the de Broglie wavelength of ultracold molecules is very large, the cross sections for collisions of molecules at ultracold temperatures are always computed by the time-independent quantum scattering approach. Here, we report the first accurate time-dependent wave packet dynamics calculation for reactive scattering of ultracold molecules. Wave packet dynamics calculations can be applied to molecular systems with more dimensions and provide real-time information on the process of bond rearrangement and/or energy exchange in molecular collisions. Our work thus makes possible the extension of rigorous quantum calculations of ultracold reaction properties to polyatomic molecules and adds a new powerful tool for the study of ultracold chemistry.

Semiclassical multicomponent wave function

NARCIS (Netherlands)

Mostovoy, M.V.

A consistent method for obtaining the semiclassical multicomponent wave function for any value of adiabatic parameter is discussed and illustrated by examining the motion of a neutral particle in a nonuniform magnetic field. The method generalizes the Bohr-Sommerfeld quantization rule to

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

Science.gov (United States)

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.

Extracting scattering phase shifts in higher partial waves from lattice QCD calculations

Energy Technology Data Exchange (ETDEWEB)

Luu, Thomas; Savage, Martin J.

2011-06-01

Lüscher’s method is routinely used to determine meson-meson, meson-baryon, and baryon-baryon s-wave scattering amplitudes below inelastic thresholds from lattice QCD calculations—presently at unphysical light-quark masses. In this work we review the formalism and develop the requisite expressions to extract phase shifts describing meson-meson scattering in partial waves with angular momentum l≤6 and l=9. The implications of the underlying cubic symmetry, and strategies for extracting the phase shifts from lattice QCD calculations, are presented, along with a discussion of the signal-to-noise problem that afflicts the higher partial waves.

Approximate Stream Function wavemaker theory for highly non-linear waves in wave flumes

DEFF Research Database (Denmark)

Zhang, H.W.; Schäffer, Hemming Andreas

2007-01-01

An approximate Stream Function wavemaker theory for highly non-linear regular waves in flumes is presented. This theory is based on an ad hoe unified wave-generation method that combines linear fully dispersive wavemaker theory and wave generation for non-linear shallow water waves. This is done...... by applying a dispersion correction to the paddle position obtained for non-linear long waves. The method is validated by a number of wave flume experiments while comparing with results of linear wavemaker theory, second-order wavemaker theory and Cnoidal wavemaker theory within its range of application....

Wave-function reconstruction in a graded semiconductor superlattice

DEFF Research Database (Denmark)

Lyssenko, V. G.; Hvam, Jørn Märcher; Meinhold, D.

2004-01-01

We reconstruct a test wave function in a strongly coupled, graded well-width superlattice by resolving the spatial extension of the interband polarisation and deducing the wave function employing non-linear optical spectroscopy. The graded gap superlattice allows us to precisely control the dista...

Ion cyclotron emission calculations using a 2D full wave numerical code

International Nuclear Information System (INIS)

Batchelor, D.B.; Jaeger, E.F.; Colestock, P.L.

1987-01-01

Measurement of radiation in the HF band due to cyclotron emission by energetic ions produced by fusion reactions or neutral beam injection promises to be a useful diagnostic on large devices which are entering the reactor regime of operation. A number of complications make the modelling and interpretation of such measurements difficult using conventional geometrical optics methods. In particular the long wavelength and lack of high directivity of antennas in this frequency regime make observation of a single path across the plasma into a viewing dump impractical. Pickup antennas effectively see the whole plasma and wall reflection effects are important. We have modified our 2D full wave ICRH code 2 to calculate wave fields due to a distribution of energetic ions in tokamak geometry. The radiation is modeled as due to an ensemble of localized source currents distributed in space. The spatial structure of the coherent wave field is then calculated including cyclotron harmonic damping as compared to the usual procedure of incoherently summing powers of individual radiators. This method has the advantage that phase information from localized radiating currents is globally retained so the directivity of the pickup antennas is correctly represented. Also standing waves and wall reflections are automatically included

Excited state nuclear forces from the Tamm-Dancoff approximation to time-dependent density functional theory within the plane wave basis set framework

Science.gov (United States)

Hutter, Jürg

2003-03-01

An efficient formulation of time-dependent linear response density functional theory for the use within the plane wave basis set framework is presented. The method avoids the transformation of the Kohn-Sham matrix into the canonical basis and references virtual orbitals only through a projection operator. Using a Lagrangian formulation nuclear derivatives of excited state energies within the Tamm-Dancoff approximation are derived. The algorithms were implemented into a pseudo potential/plane wave code and applied to the calculation of adiabatic excitation energies, optimized geometries and vibrational frequencies of three low lying states of formaldehyde. An overall good agreement with other time-dependent density functional calculations, multireference configuration interaction calculations and experimental data was found.

Characterization of tsunamigenic earthquake in Java region based on seismic wave calculation

Energy Technology Data Exchange (ETDEWEB)

Pribadi, Sugeng, E-mail: sugengpribadimsc@gmail.com [Badan Meteorologi Klimatologi Geofisika, Jl Angkasa I No. 2 Jakarta (Indonesia); Afnimar,; Puspito, Nanang T.; Ibrahim, Gunawan [Institut Teknologi Bandung, Jl. Ganesha 10, Bandung 40132 (Indonesia)

2014-03-24

This study is to characterize the source mechanism of tsunamigenic earthquake based on seismic wave calculation. The source parameter used are the ratio (Θ) between the radiated seismic energy (E) and seismic moment (M{sub o}), moment magnitude (M{sub W}), rupture duration (T{sub o}) and focal mechanism. These determine the types of tsunamigenic earthquake and tsunami earthquake. We calculate the formula using the teleseismic wave signal processing with the initial phase of P wave with bandpass filter 0.001 Hz to 5 Hz. The amount of station is 84 broadband seismometer with far distance of 30° to 90°. The 2 June 1994 Banyuwangi earthquake with M{sub W}=7.8 and the 17 July 2006 Pangandaran earthquake with M{sub W}=7.7 include the criteria as a tsunami earthquake which distributed about ratio Θ=−6.1, long rupture duration To>100 s and high tsunami H>7 m. The 2 September 2009 Tasikmalaya earthquake with M{sub W}=7.2, Θ=−5.1 and To=27 s which characterized as a small tsunamigenic earthquake.

Characterization of tsunamigenic earthquake in Java region based on seismic wave calculation

International Nuclear Information System (INIS)

Pribadi, Sugeng; Afnimar,; Puspito, Nanang T.; Ibrahim, Gunawan

2014-01-01

This study is to characterize the source mechanism of tsunamigenic earthquake based on seismic wave calculation. The source parameter used are the ratio (Θ) between the radiated seismic energy (E) and seismic moment (M o ), moment magnitude (M W ), rupture duration (T o ) and focal mechanism. These determine the types of tsunamigenic earthquake and tsunami earthquake. We calculate the formula using the teleseismic wave signal processing with the initial phase of P wave with bandpass filter 0.001 Hz to 5 Hz. The amount of station is 84 broadband seismometer with far distance of 30° to 90°. The 2 June 1994 Banyuwangi earthquake with M W =7.8 and the 17 July 2006 Pangandaran earthquake with M W =7.7 include the criteria as a tsunami earthquake which distributed about ratio Θ=−6.1, long rupture duration To>100 s and high tsunami H>7 m. The 2 September 2009 Tasikmalaya earthquake with M W =7.2, Θ=−5.1 and To=27 s which characterized as a small tsunamigenic earthquake

Hadronic wave functions and high momentum transfer interactions in quantum chromodynamics

International Nuclear Information System (INIS)

Brodsky, S.J.; Huang, T.; Lepage, G.P.

1983-01-01

This chapter emphasizes the utility of a Fock state representation of the meson and baryon wave functions as a means not only to parametrize the effects of bound state dynamics in QCD phenomena, but also to interrelate exclusive, inclusive, and higher twist processes. Discusses hadronic wave functions in QCD, measures of hadronic wave functions (form factors of composite systems, form factors of mesons, the meson distribution amplitude); large momentum transfer exclusive processes (two-photon processes); deep inelastic lepton scattering; and the phenomenology of hadronic wave functions (measures of hadron wave functions, constraints on the pion and proton valence wave function, quark jet diffraction excitation, the ''unveiling'' of the hadronic wave function and intrinsic charm). Finds that the testing ground of perturbative QCD where rigorous, definitive tests of the theory can be made can now be extended throughout a large domain of large momentum transfer exclusive and inclusive lepton, photon, and hadron reactions

ICRF wave propagation and absorption in tokamak and mirror magnetic fields: a full-wave calculation

International Nuclear Information System (INIS)

Jaeger, E.F.; Batchelor, D.B.; Weitzner, H.; Whealton, J.H.

1985-01-01

Global solutions for the ion cyclotron resonant frequency (ICRF) wave fields in a straight tokamak with rotational transform and a poloidally symmetric mirror are calculated in the cold plasma limit. The component of the wave electric field parallel to vector Bis assumed zero. Symmetry in each problem allows Fourier decomposition in one ignorable coordinate, and the remaining set of two coupled, two-dimensional partial differential equations is solved by finite differencing. Energy absorption and antenna impedance are calculated using a simple collisional absorption model. When large gradients in vertical barBvertical bar along vectorB are present in either geometry, ICRF heating at the fundamental ion cyclotron resonance is observed. For the mirror, such gradients are always present. But for the tokamak, the rotational transform must be large enough that vectorB . delB greater than or equal to 0(1). For smaller transforms more typical of real tokamaks, only heating at the two-ion hybird resonance is observed. This suggests that direct resonant absorption at the fundamental ion cyclotron resonance may be possible in stellarators where vectorB . delB approx. 0(1) + 11

ICRF wave propagation and absorption in tokamak and mirror magnetic fields: a full-wave calculation

International Nuclear Information System (INIS)

Jaeger, E.F.; Batchelor, D.B.; Weitzner, H.; Whealton, J.H.

1986-01-01

Global solutions for the ion cyclotron resonant frequency (ICRF) wave fields in a straight tokamak with rotational transform and in a poloidally symmetric mirror are calculated in the cold plasma limit. The component of the wave electric field parallel to B vector is assumed zero. Symmetry in each problem allows Fourier decomposition in one ignorable coordinate, and the remaining set of two coupled, two-dimensional partial differential equations is solved by finite differencing. Energy absorption and antenna impedance are calculated using a simple collisional absorption model. When large gradients in absolute value B along B vector are present in either geometry, ICRF heating at the fundamental ion cyclotron resonance is observed. For the mirror, such gradients are always present. But for the tokamak, the rotational transform must be large enough that B vector . delB greater than or equal to 0(1). For smaller transforms more typical of real tokamaks, only heating at the two-ion hybrid resonance is observed. This suggests that direct resonant absorption at the fundamental ion cyclotron resonance may be possible in stellarators where B vector . delB approx. 0(1) naturally. 13 refs., 23 figs

p and d wave neutron strength functions for rare earth nuclei

International Nuclear Information System (INIS)

Kononov, V.N.; Yurlov, B.D.

1978-01-01

The authors obtained p and d wave neutron strength functions by analysis of average fast neutron radiative capture cross-sections for the isotopes sup(142, 144, 146, 148, 150)Nd, sup(144, 147, 148, 149, 150, 152, 154)Sm, sup(151, 153)Eu, sup(156, 158, 160)Gd and sup(166, 168, 170)Er. The data are compared with results obtained by other authors, with calculations based on the optical model and with computations based on the semi-microscopic approach. (author)

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

Science.gov (United States)

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

2016-03-08

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

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

International Nuclear Information System (INIS)

Norsen, Travis

2016-01-01

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

Recurrent formulas and some exact relations for radial integrals with Dirac and Schroedinger wave functions

International Nuclear Information System (INIS)

Shabaev, V.M.

1984-01-01

Some exact relations are derived for radial integrals with Dirac wave functions. These relations are used for calculating radial integrals in the case of the Coulomb field. The threedimensional harmonic oscillator is also considered and exact formulae for the dipole transition probabilities are obtained using general relations between matrix elements

Approximate scattering wave functions for few-particle continua

International Nuclear Information System (INIS)

Briggs, J.S.

1990-01-01

An operator identity which allows the wave operator for N particles interacting pairwise to be expanded as products of operators in which fewer than N particles interact is given. This identity is used to derive appproximate scattering wave functions for N-particle continua that avoid certain difficulties associated with Faddeev-type expansions. For example, a derivation is given of a scattering wave function used successfully recently to describe the three-particle continuum occurring in the electron impact ionization of the hydrogen atom

Molecular calculations with B functions

International Nuclear Information System (INIS)

Steinborn, E.O.; Homeier, H.H.H.; Ema, I.; Lopez, R.; Ramirez, G.

2000-01-01

A program for molecular calculations with B functions is reported and its performance is analyzed. All the one- and two-center integrals and the three-center nuclear attraction integrals are computed by direct procedures, using previously developed algorithms. The three- and four-center electron repulsion integrals are computed by means of Gaussian expansions of the B functions. A new procedure for obtaining these expansions is also reported. Some results on full molecular calculations are included to show the capabilities of the program and the quality of the B functions to represent the electronic functions in molecules

Wave function of the Universe as a leaking system

International Nuclear Information System (INIS)

Suen, W.; Young, K.

1989-01-01

We propose a path-integral formulation for the wave function of the Universe which requires neither the Euclidean nor the conformal rotation. The boundary condition is taken to be that ''all possible boundaries are included.'' The resulting wave function in a simple model is shown to have the following properties: (i) the wave function tends to zero as the scale factor of the Universe tends to zero; (ii) in the semiclassical regime, it contains only the expanding component; (iii) it favors inflation

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

Science.gov (United States)

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

2014-01-14

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

Direct Calculation of the Scattering Amplitude Without Partial Wave Analysis

Science.gov (United States)

Shertzer, J.; Temkin, A.; Fisher, Richard R. (Technical Monitor)

2001-01-01

Two new developments in scattering theory are reported. We show, in a practical way, how one can calculate the full scattering amplitude without invoking a partial wave expansion. First, the integral expression for the scattering amplitude f(theta) is simplified by an analytic integration over the azimuthal angle. Second, the full scattering wavefunction which appears in the integral expression for f(theta) is obtained by solving the Schrodinger equation with the finite element method (FEM). As an example, we calculate electron scattering from the Hartree potential. With minimal computational effort, we obtain accurate and stable results for the scattering amplitude.

Effect of Forcing Function on Nonlinear Acoustic Standing Waves

Science.gov (United States)

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

2003-01-01

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

Calculation models of pressure wave propagation within the WWER-440 primary circulating loop

International Nuclear Information System (INIS)

Adamik, V.; Tkach, A.

1982-01-01

Computer codes SHOCK, LOVE, BAREL are described that can be used for the study of pressure wave propagation within the reactor and pipeline system during a LOCA as well as for mechanical loads identification in various parts of the system. SHOCK code is applicable to one-dimensional pressure wave propagation analysis in any hydraulic network containing a compressible nonviscous liquid with a constant (within the considered transient process period) density. LOVE code allows to calculate non-symmetrical mechanical loads on the WWER shaft in case of the main circulation pipeline cold branch rupture. BAREL code is an advanced modification of SHOCK code. It is fitted for two-dimensional pressure wave propagation analysing in the downstream section of a pressurised water reactor in case of the main circulation pipeline cold branch rupture. The calculation results for B-213 type WWER-440 reactor are presented that have been obtained under the assumption of perfect structure rigidity [ru

Measurement of light-cone wave functions by diffractive dissociation

Energy Technology Data Exchange (ETDEWEB)

Asheri, D. [Tel Aviv Univ., School of Physics and Astronomy, Sackler Faculty of Exact Science (Israel)

2005-07-01

The measurement of the pion light-cone wave function is revisited and results for the Gegenbauer coefficients are presented. Measurements of the photon electromagnetic and hadronic wave functions are described and results are presented. (authors)

Wind wave source functions in opposing seas

KAUST Repository

Langodan, Sabique

2015-08-26

The Red Sea is a challenge for wave modeling because of its unique two opposed wave systems, forced by opposite winds and converging at its center. We investigate the different physical aspects of wave evolution and propagation in the convergence zone. The two opposing wave systems have similar amplitude and frequency, each driven by the action of its own wind. Wave patterns at the centre of the Red Sea, as derived from extensive tests and intercomparison between model and measured data, suggest that the currently available wave model source functions may not properly represent the evolution of the local fields that appear to be characterized by a less effective wind input and an enhanced white-capping. We propose and test a possible simple solution to improve the wave-model simulation under opposing winds and waves condition. This article is protected by copyright. All rights reserved.

Expansion and compression shock wave calculation in pipes with the C.V.M. numerical method

International Nuclear Information System (INIS)

Raymond, P.; Caumette, P.; Le Coq, G.; Libmann, M.

1983-03-01

The Control Variables Method for fluid transients computations has been used to compute expansion and compression shock waves propagations. In this paper, first analytical solutions for shock wave and rarefaction wave propagation are detailed. Then after a rapid description of the C.V.M. technique and its stability and monotonicity properties, we will present some results about standard shock tube problem, reflection of shock wave, finally a comparison between experimental results obtained on the ELF facility and calculations is given

Numerical calculation of high frequency fast wave current drive in a reactor grade tokamak

International Nuclear Information System (INIS)

Ushigusa, Kenkichi; Hamamatsu, Kiyotaka

1988-02-01

A fast wave current drive with a high frequency is estimated for a reactor grade tokamak by the ray tracing and the quasi-linear Fokker-Planck calculations with an assumption of single path absorption. The fast wave can drive RF current with the drive efficiency of η CD = n-bar e (10 19 m -3 )I RC (A)R(m)/P RF (W) ∼ 3.0 when the wave frequency is selected to be f/f ci > 7. A sharp wave spectrum and a ph|| >/υ Te ∼ 3.0 are required to obtain a good efficiency. A center peaked RF current profile can be formed with an appropriate wave spectrum even in the high temperature plasma. (author)

Optimized Perturbation Theory for Wave Functions of Quantum Systems

International Nuclear Information System (INIS)

Hatsuda, T.; Tanaka, T.; Kunihiro, T.

1997-01-01

The notion of the optimized perturbation, which has been successfully applied to energy eigenvalues, is generalized to treat wave functions of quantum systems. The key ingredient is to construct an envelope of a set of perturbative wave functions. This leads to a condition similar to that obtained from the principle of minimal sensitivity. Applications of the method to the quantum anharmonic oscillator and the double well potential show that uniformly valid wave functions with correct asymptotic behavior are obtained in the first-order optimized perturbation even for strong couplings. copyright 1997 The American Physical Society

Complex-scaling of screened Coulomb potentials for resonance calculations utilizing the modified Bessel functions

Science.gov (United States)

Jiao, Li-Guang; Ho, Yew Kam

2014-05-01

The screened Coulomb potential (SCP) has been extensively used in atomic physics, nuclear physics, quantum chemistry and plasma physics. However, an accurate calculation for atomic resonances under SCP is still a challenging task for various methods. Within the complex-scaling computational scheme, we have developed a method utilizing the modified Bessel functions to calculate doubly-excited resonances in two-electron atomic systems with configuration interaction-type basis. To test the validity of our method, we have calculated S- and P-wave resonance states of the helium atom with various screening strengths, and have found good agreement with earlier calculations using different methods. Our present method can be applied to calculate high-lying resonances associated with high excitation thresholds of the He+ ion, and with high-angular-momentum states. The derivation and calculation details of our present investigation together with new results of high-angular-momentum states will be presented at the meeting. Supported by NSC of Taiwan.

Calculation of transition probabilities using the multiconfiguration Dirac-Fock method

International Nuclear Information System (INIS)

Kim, Yong Ki; Desclaux, Jean Paul; Indelicato, Paul

1998-01-01

The performance of the multiconfiguration Dirac-Fock (MCDF) method in calculating transition probabilities of atoms is reviewed. In general, the MCDF wave functions will lead to transition probabilities accurate to ∼ 10% or better for strong, electric-dipole allowed transitions for small atoms. However, it is more difficult to get reliable transition probabilities for weak transitions. Also, some MCDF wave functions for a specific J quantum number may not reduce to the appropriate L and S quantum numbers in the nonrelativistic limit. Transition probabilities calculated from such MCDF wave functions for nonrelativistically forbidden transitions are unreliable. Remedies for such cases are discussed

Calculation of the radiation force on a cylinder in a standing wave acoustic field

Energy Technology Data Exchange (ETDEWEB)

Haydock, David [Unilever R and D Colworth, Sharnbrook, Bedford MK44 1LQ (United Kingdom); Department of Physics, Theoretical Physics, University of Oxford, 1 Keble Road, Oxford OX1 3NP (United Kingdom)

2005-04-15

We present a new calculation of the radiation force on a cylinder in a standing wave acoustic field. We use the formula to calculate the force on a cylinder which is free to move in the field and one which is fixed in space.

Calculation of the radiation force on a cylinder in a standing wave acoustic field

International Nuclear Information System (INIS)

Haydock, David

2005-01-01

We present a new calculation of the radiation force on a cylinder in a standing wave acoustic field. We use the formula to calculate the force on a cylinder which is free to move in the field and one which is fixed in space

Hybrid Theory of P-Wave Electron-Hydrogen Elastic Scattering

Science.gov (United States)

Bhatia, Anand

2012-01-01

We report on a study of electron-hydrogen scattering, using a combination of a modified method of polarized orbitals and the optical potential formalism. The calculation is restricted to P waves in the elastic region, where the correlation functions are of Hylleraas type. It is found that the phase shifts are not significantly affected by the modification of the target function by a method similar to the method of polarized orbitals and they are close to the phase shifts calculated earlier by Bhatia. This indicates that the correlation function is general enough to include the target distortion (polarization) in the presence of the incident electron. The important fact is that in the present calculation, to obtain similar results only 35-term correlation function is needed in the wave function compared to the 220-term wave function required in the above-mentioned previous calculation. Results for the phase shifts, obtained in the present hybrid formalism, are rigorous lower bounds to the exact phase shifts.

General Forms of Wave Functions for Dipositronium, Ps2

Science.gov (United States)

Schrader, D.M.

2007-01-01

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

Collapse of the wave function models, ontology, origin, and implications

CERN Document Server

2018-01-01

This is the first single volume about the collapse theories of quantum mechanics, which is becoming a very active field of research in both physics and philosophy. In standard quantum mechanics, it is postulated that when the wave function of a quantum system is measured, it no longer follows the Schrödinger equation, but instantaneously and randomly collapses to one of the wave functions that correspond to definite measurement results. However, why and how a definite measurement result appears is unknown. A promising solution to this problem are collapse theories in which the collapse of the wave function is spontaneous and dynamical. Chapters written by distinguished physicists and philosophers of physics discuss the origin and implications of wave-function collapse, the controversies around collapse models and their ontologies, and new arguments for the reality of wave function collapse. This is an invaluable resource for students and researchers interested in the philosophy of physics and foundations of ...

Numerically Calculated 3D Space-Weighting Functions to Image Crustal Volcanic Structures Using Diffuse Coda Waves

Directory of Open Access Journals (Sweden)

Edoardo Del Pezzo

2018-05-01

Full Text Available Seismic coda measurements retrieve parameters linked to the physical characteristics of rock volumes illuminated by high frequency scattered waves. Space weighting functions (SWF and kernels are different tools that model the spatial sensitivity of coda envelopes to scattering and absorption anomalies in these rock matrices, allowing coda-wave attenuation ( Q c o d a imaging. This note clarifies the difference between SWF and sensitivity kernels developed for coda wave imaging. It extends the SWF previously developed in 2D to the third dimension by using radiative transfer and the diffusion equation, based on the assumption that variations of Q c o d a depend solely on variations of the extinction length. When applied to active data (Deception Island, Antarctica, 3D SWF images strongly resemble 2D images, making this 3D extension redundant. On the other hand, diffusion does not efficiently model coda waveforms when using earthquake datasets spanning depths between 0 and 20 km, such as at Mount St. Helens volcano. In this setting, scattering attenuation and absorption suffer tradeoffs and cannot be separated by fitting a single seismogram energy envelope for SWF imaging. We propose that an approximate analytical 3D SWF, similar in shape to the common coda kernels used in literature, can still be used in a space weighted back-projection approach. While Q c o d a is not a physical parameter of the propagation medium, its spatially-dependent modeling allows improved reconstruction of crustal-scale tectonic and geological features. It is even more efficient as a velocity independent imaging tool for magma and fluid storage when applied to deep volcanism.

Benchmark calculations with correlated molecular wave functions. IX. The weakly bound complexes Ar - H2 and Ar - HCl

International Nuclear Information System (INIS)

Woon, D.E.; Peterson, K.A.; Dunning, T.H. Jr.

1998-01-01

The interaction of Ar with H 2 and HCl has been studied using Moeller - Plesset perturbation theory (MP2, MP3, MP4) and coupled-cluster [CCSD, CCSD(T)] methods with augmented correlation consistent basis sets. Basis sets as large as triply augmented quadruple zeta quality were used to investigate the convergence trends. Interaction energies were determined using the supermolecule approach with the counterpoise correction to account for basis set superposition error. Comparison with the available empirical potentials finds excellent agreement for both binding energies and transition state. For Ar - H 2 , the estimated complete basis set (CBS) limits for the binding energies of the two equivalent minima and the connecting transition state (TS) are, respectively, 55 and 47cm -1 at the MP4 level and 54 and 46cm -1 at the CCSD(T) level, respectively [the XC(fit) empirical potential of Bissonnette et al. [J. Chem. Phys. 105, 2639 (1996)] yields 56.6 and 47.8cm -1 for H 2 (v=0)]. The estimated CBS limits for the binding energies of the two minima and transition state of Ar - HCl are 185, 155, and 109cm -1 at the MP4 level and 176, 147, and 105cm -1 at the CCSD(T) level, respectively [the H6(4,3,0) empirical potential of Hutson [J. Phys. Chem. 96, 4237 (1992)] yields 176.0, 148.3, and 103.3cm -1 for HCl (v=0)]. Basis sets containing diffuse functions of (dfg) symmetries were found to be essential for accurately modeling these two complexes, which are largely bound by dispersion and induction forces. Highly correlated wave functions were also required for accurate results. This was found to be particularly true for ArHCl, where significant differences in calculated binding energies were observed between MP2, MP4, and CCSD(T). copyright 1998 American Institute of Physics

Effect of wave-function localization on the time delay in photoemission from surfaces

International Nuclear Information System (INIS)

Zhang, C.-H.; Thumm, U.

2011-01-01

We investigate streaking time delays in the photoemission from a solid model surface as a function of the degree of localization of the initial-state wave functions. We consider a one-dimensional slab with lattice constant a latt of attractive Gaussian-shaped core potentials of width σ. The parameter σ/a latt thus controls the overlap between adjacent core potentials and localization of the electronic eigenfunctions on the lattice points. Small values of σ/a latt latt > or approx 0.4. By numerically solving the time-dependent Schroedinger equation, we calculate photoemission spectra from which we deduce a characteristic bimodal shape of the band-averaged photoemission time delay: as the slab eigenfunctions become increasingly delocalized, the time delay quickly decreases near σ/a latt =0.3 from relatively large values below σ/a latt ∼0.2 to much smaller delays above σ/a latt ∼0.4. This change in wave-function localization facilitates the interpretation of a recently measured apparent relative time delay between the photoemission from core and conduction-band levels of a tungsten surface.

Robust Wave Resource Estimation

DEFF Research Database (Denmark)

Lavelle, John; Kofoed, Jens Peter

2013-01-01

density estimates of the PDF as a function both of Hm0 and Tp, and Hm0 and T0;2, together with the mean wave power per unit crest length, Pw, as a function of Hm0 and T0;2. The wave elevation parameters, from which the wave parameters are calculated, are filtered to correct or remove spurious data....... An overview is given of the methods used to do this, and a method for identifying outliers of the wave elevation data, based on the joint distribution of wave elevations and accelerations, is presented. The limitations of using a JONSWAP spectrum to model the measured wave spectra as a function of Hm0 and T0......;2 or Hm0 and Tp for the Hanstholm site data are demonstrated. As an alternative, the non-parametric loess method, which does not rely on any assumptions about the shape of the wave elevation spectra, is used to accurately estimate Pw as a function of Hm0 and T0;2....

The potential-free approach to the construction of the NN-wave functions

International Nuclear Information System (INIS)

Troitsky, V.E.

1984-01-01

The traditional approaches to the nonrelativistic NN-interaction use local and nonlocal potentials of the kind defined by different dynamical speculations. The wave functions are obtained then from the Schroedinger equation with the chosen potential. Here the author obtains the wave functions (scattering wave function and bound state wave function) directly from the scattering phases in the frame of a dispersion approach without use of potential. (Auth.)

The Green-function transform and wave propagation

Directory of Open Access Journals (Sweden)

Colin eSheppard

2014-11-01

Full Text Available Fourier methods well known in signal processing are applied to three-dimensional wave propagation problems. The Fourier transform of the Green function, when written explicitly in terms of a real-valued spatial frequency, consists of homogeneous and inhomogeneous components. Both parts are necessary to result in a pure out-going wave that satisfies causality. The homogeneous component consists only of propagating waves, but the inhomogeneous component contains both evanescent and propagating terms. Thus we make a distinction between inhomogeneous waves and evanescent waves. The evanescent component is completely contained in the region of the inhomogeneous component outside the k-space sphere. Further, propagating waves in the Weyl expansion contain both homogeneous and inhomogeneous components. The connection between the Whittaker and Weyl expansions is discussed. A list of relevant spherically symmetric Fourier transforms is given.

Relativistic deuteron wave function on light front

International Nuclear Information System (INIS)

Karmanov, V.A.

1980-01-01

In the framework of the one boson exchange model the approximate analytical expression for the deuteron wave function (WF) at relativistic relative momenta is obtained. WF depends on extra variable having the form of a unit vector and is determined by six functions instead of two ones (S-and D-waves) in the nonrelativistic case. At moderate momenta the WF is matched with WF in the Reid model. It is emphasized the importance of indication of the qualitative observed phenomena associated with change of parametrization and spin structure of relativistic deuteron WF

Simple functional-differential equations for the bound-state wave-function components

International Nuclear Information System (INIS)

Kamuntavicius, G.P.

1986-01-01

The author presents a new method of a direct derivation of differential equations for the wave-function components of identical-particles systems. The method generates in a simple manner all the possible variants of these equations. In some cases they are the differential equations of Faddeev or Yakubovskii. It is shown that the case of the bound states allows to formulate very simple equations for the components which are equivalent to the Schroedinger equation for the complete wave function. The components with a minimal antisymmetry are defined and the corresponding equations are derived. (Auth.)

Simultaneous projection of particle-number and angular momentum BCS wave-functions in the rare-earth nuclei

International Nuclear Information System (INIS)

Oudih, M.R.; Benhamouda, N.; Fellah, M.; Allal, N.H.

2000-01-01

A method of simultaneous particle-number and angular-momentum projection of the BCS wave-function is presented. The particle number projection method is of FBCS type. In the frame work of the adiabatic approximation, the rotational energies of the axially symmetric even-even nuclei are established and numerically calculated for the rare-earth region. (author)

Run-up on a body in waves and current. Fully nonlinear and finite-order calculations

DEFF Research Database (Denmark)

Büchmann, Bjarne; Ferrant, P.; Skourup, J.

2001-01-01

Run-up on a large fixed body in waves and current have been calculated using both a fully nonlinear time-domain boundary element model and a finite-order time-domain boundary element model, the latter being correct to second order in the wave steepness and to first-order in the current strength...

Power counting of various Dirac covariants in hadronic Bethe–Salpeter wave functions for pseudoscalar meson decays

International Nuclear Information System (INIS)

Bhatnagar, S.; Li, Shiyuan; Mahecha, J.

2011-01-01

We have employed the framework of Bethe–Salpeter equation under covariant instantaneous ansatz to calculate leptonic decay constants of unequal mass pseudoscalar mesons like π ± , K, D, D S and B, and radiative decay constants of neutral pseudoscalar mesons like π 0 and η c into two photons. In the Dirac structure of hadronic Bethe–Salpeter wave function, the covariants are incorporated from their complete set in accordance with a recently proposed power counting rule. The contribution of both leading order and next-to-leading order Dirac covariants to decay constants are studied. The results are found to improve and hence validating the power counting rule which provides a practical means of incorporating Dirac covariants in the Bethe–Salpeter wave function for a hadron. (author)

Four-body correlation embedded in antisymmetrized geminal power wave function.

Science.gov (United States)

Kawasaki, Airi; Sugino, Osamu

2016-12-28

We extend the Coleman's antisymmetrized geminal power (AGP) to develop a wave function theory that can incorporate up to four-body correlation in a region of strong correlation. To facilitate the variational determination of the wave function, the total energy is rewritten in terms of the traces of geminals. This novel trace formula is applied to a simple model system consisting of one dimensional Hubbard ring with a site of strong correlation. Our scheme significantly improves the result obtained by the AGP-configuration interaction scheme of Uemura et al. and also achieves more efficient compression of the degrees of freedom of the wave function. We regard the result as a step toward a first-principles wave function theory for a strongly correlated point defect or adsorbate embedded in an AGP-based mean-field medium.

Modification of AMD wave functions and application to the breaking of the N=20 magic number

International Nuclear Information System (INIS)

Kimura, Masaaki; Horiuchi, Hisashi

2001-01-01

By using the deformed Gaussian instead of the spherical one, we have modified the AMD (Antisymmetrized Molecular Dynamics) wave functions. The calculation results with this modified AMD shows the drastic improvement of the deformation properties of Mg isotopes. This improvement means that this new version of AMD can treat the deformation of mean field properly than before and the deformation of mean field is important in Mg isotopes. With this new version of AMD, we have also calculated 32Mg in which the breaking of magic number N=20 is experimentally known. In this nucleus, β-energy surface is also drastically changed by the modification AMD wave function. Our results show that this nucleus is indeed deformed and neutron's 2p2h state is dominant in its ground state. This ground state reproduces the experimental data and shows the breaking of the magic number N=20 clearly. Additionally, near the ground state, there is also very interesting state which has neutron's 4p4h structure and shows parity violating density distribution and cluster-like nature. (author)

Modification of AMD wave functions and application to the breaking of the N=20 magic number

Energy Technology Data Exchange (ETDEWEB)

Kimura, Masaaki; Horiuchi, Hisashi [Kyoto Univ. (Japan). Dept. of Physics

2001-09-01

By using the deformed Gaussian instead of the spherical one, we have modified the AMD (Antisymmetrized Molecular Dynamics) wave functions. The calculation results with this modified AMD shows the drastic improvement of the deformation properties of Mg isotopes. This improvement means that this new version of AMD can treat the deformation of mean field properly than before and the deformation of mean field is important in Mg isotopes. With this new version of AMD, we have also calculated 32Mg in which the breaking of magic number N=20 is experimentally known. In this nucleus, {beta}-energy surface is also drastically changed by the modification AMD wave function. Our results show that this nucleus is indeed deformed and neutron's 2p2h state is dominant in its ground state. This ground state reproduces the experimental data and shows the breaking of the magic number N=20 clearly. Additionally, near the ground state, there is also very interesting state which has neutron's 4p4h structure and shows parity violating density distribution and cluster-like nature. (author)

Wave function, spectrum and effective mass of holes in 2 D quantum antiferromagnet

Science.gov (United States)

Su, Zhao-bin; Ll, Yan-min; Lai, Wu-yan; Yu, Lu

1989-12-01

A new quantum Bogoliubov-de Gennes (BdeG) formalism is developed to study the self-consistent motion of holes on an quantum antiferromagnetic (QAFM) background within the generalized t- J model. The local distortion of spin configurations and the renormalization of the hole motion due to virtual excitations of the distorted spin background are treated on an equal footing. The hole wave function and its spectrum, as well as the effective mass for a propagating hole are calculated explicitly.

Calculations of nucleon structure functions

International Nuclear Information System (INIS)

Signal, A.I.

1990-01-01

We present a method of calculating deep inelastic nucleon structure functions using bag model wavefunctions. Our method uses the Peierls - Yoccoz projection to form translation invariant bag states. We obtain the correct support for the structure functions and satisfy the positivity requirements for quark and anti-quark distribution functions. (orig.)

User guide - COE calculation tool for wave energy converters. Draft version 1

Energy Technology Data Exchange (ETDEWEB)

Fernandez-Chozas, J.; Kofoed, J.P. [Aalborg Univ., Aalborg (Denmark); Helstrup Jensen, N.E. [Energinet.dk, Fredericia (Denmark)

2013-08-15

Aalborg University together with Energinet.dk and Julia F. Chozas Consulting Engineer, have released a freely available online spreadsheet to evaluate the Levelised Cost of Energy (LCOE) for wave energy projects. The open-access tool calculates the LCOE based on the power production of a Wave Energy Converter (WEC) at a particular location. Production data may derive from laboratory testing, numerical modelling or from sea trials. The tool has been developed as a transparent and simple model that evaluates WEC's economic feasibility in a range of locations, while scaling WEC's features to the selected site. (Author)

Calculation of the exchange coupling constants of copper binuclear systems based on spin-flip constricted variational density functional theory.

Science.gov (United States)

Zhekova, Hristina R; Seth, Michael; Ziegler, Tom

2011-11-14

We have recently developed a methodology for the calculation of exchange coupling constants J in weakly interacting polynuclear metal clusters. The method is based on unrestricted and restricted second order spin-flip constricted variational density functional theory (SF-CV(2)-DFT) and is here applied to eight binuclear copper systems. Comparison of the SF-CV(2)-DFT results with experiment and with results obtained from other DFT and wave function based methods has been made. Restricted SF-CV(2)-DFT with the BH&HLYP functional yields consistently J values in excellent agreement with experiment. The results acquired from this scheme are comparable in quality to those obtained by accurate multi-reference wave function methodologies such as difference dedicated configuration interaction and the complete active space with second-order perturbation theory. © 2011 American Institute of Physics

Accuracy of three-body wave functions obtained with the correlation-function hyperspherical-harmonic method

International Nuclear Information System (INIS)

Haftel, M.I.; Mandelzweig, V.B.

1990-01-01

The local convergence and accuracy of wave functions obtained by direct solution of the Schroedinger equation with the help of the correlation-function hyperspherical-harmonic method are analyzed for ground and excited states of the helium atom and for the ground state of the positronium negative ion. The inclusion of the cusp conditions into the correlation function is shown to be of crucial importance, not only near the coalescence points, but also away from them. The proper inclusion of all cusps yields for the ground state of the helium atom the local wave-function accuracy of about 10 -7 for different interparticle distances. The omission of one of the cusps in the excited helium atom reduces the wave-function precision to 10 -2 near the corresponding coalescence point and to 10 -4 --10 -5 away from it

QCD Phenomenology and Light-Front Wave Functions

International Nuclear Information System (INIS)

Brodsky, St.J.

2001-01-01

A natural calculus for describing the bound-state structure of relativistic composite systems in quantum field theory is the light-front Fock expansion which encodes the properties of a hadrons in terms of a set of frame-independent n-particle wave functions. Light-front quantization in the doubly-transverse light-cone gauge has a number of remarkable advantages, including explicit unitarity, a physical Fock expansion, the absence of ghost degrees of freedom, and the decoupling properties needed to prove factorization theorems in high momentum transfer inclusive and exclusive reactions. A number of applications are discussed in these lectures, including semileptonic B decays, two-photon exclusive reactions, diffractive dissociation into jets, and deeply virtual Compton scattering. The relation of the intrinsic sea to the light-front wave functions is discussed. Light-front quantization can also be used in the Hamiltonian form to construct an event generator for high energy physics reactions at the amplitude level. The light-cone partition function, summed over exponentially-weighted light-cone energies, has simple boost properties which may be useful for studies in heavy ion collisions. I also review recent work which shows that the structure functions measured in deep inelastic lepton scattering are affected by final-state rescattering, thus modifying their connection to light-front probability distributions. In particular, the shadowing of nuclear structure functions is due to destructive interference effects from leading-twist diffraction of the virtual photon, physics not included in the nuclear light-cone wave functions. (author)

WKB wave function for many-variable systems

International Nuclear Information System (INIS)

Sakita, B.; Tzani, R.

1986-01-01

The WKB method is a non-perturbative semi-classical method in quantum mechanics. The method for a system of one degree of freedom is well known and described in standard textbooks. The method for a system with many degrees of freedom especially for quantum fields is more involved. There exist two methods: Feynman path integral and Schrodinger wave function. The Feynman path integral WKB method is essentially a stationary phase approximation for Feynman path integrals. The WKB Schrodinger wave function method is on the other hand an extension of the standard WKB to many-variable systems

Cerebral functional connectivity and Mayer waves in mice: Phenomena and separability.

Science.gov (United States)

Bumstead, Jonathan R; Bauer, Adam Q; Wright, Patrick W; Culver, Joseph P

2017-02-01

Resting-state functional connectivity is a growing neuroimaging approach that analyses the spatiotemporal structure of spontaneous brain activity, often using low-frequency (Mayer waves. Despite how close in frequency these phenomena exist, there is little research on how vasomotion and Mayer waves are related to or affect resting-state functional connectivity. In this study, we analyze spontaneous hemodynamic fluctuations over the mouse cortex using optical intrinsic signal imaging. We found spontaneous occurrence of oscillatory hemodynamics ∼0.2 Hz consistent with the properties of Mayer waves reported in the literature. Across a group of mice (n = 19), there was a large variability in the magnitude of Mayer waves. However, regardless of the magnitude of Mayer waves, functional connectivity patterns could be recovered from hemodynamic signals when filtered to the lower frequency band, 0.01-0.08 Hz. Our results demonstrate that both Mayer waves and resting-state functional connectivity patterns can co-exist simultaneously, and that they can be separated by applying bandpass filters.

The phase detection and calculation for low hybrid wave phase-feedback control system

International Nuclear Information System (INIS)

Liu Qiang; Liang Hao; Zhou Yongzhao; Shan Jiafang

2008-01-01

A method of phase detection and calculation for low hybrid wave phase-feedback control system and the implementing the algorithms on DSP cores embedded in FPGA is introduced. By taking the advantages of matlab-aided design and algorithms optimization to carry out parallel processing of multi-channel phase calculation in FPGA with rich resources, the purposed of fast phase-feedback control is achieved under the need of complicated mathematical operations. (authors)

QEDMOD: Fortran program for calculating the model Lamb-shift operator

Science.gov (United States)

Shabaev, V. M.; Tupitsyn, I. I.; Yerokhin, V. A.

2018-02-01

We present Fortran package QEDMOD for computing the model QED operator hQED that can be used to account for the Lamb shift in accurate atomic-structure calculations. The package routines calculate the matrix elements of hQED with the user-specified one-electron wave functions. The operator can be used to calculate Lamb shift in many-electron atomic systems with a typical accuracy of few percent, either by evaluating the matrix element of hQED with the many-electron wave function, or by adding hQED to the Dirac-Coulomb-Breit Hamiltonian.

Calculation of the resonance cross section functions

International Nuclear Information System (INIS)

Slipicevic, K.F.

1967-11-01

This paper includes the procedure for calculating the Doppler broadened line shape functions ψ and χ which are needed for calculation of resonance cross section functions. The obtained values are given in tables

Calculation of the resonance cross section functions

Energy Technology Data Exchange (ETDEWEB)

Slipicevic, K F [Institute of nuclear sciences Boris Kidric, Vinca, Beograd (Yugoslavia)

1967-11-15

This paper includes the procedure for calculating the Doppler broadened line shape functions {psi} and {chi} which are needed for calculation of resonance cross section functions. The obtained values are given in tables.

Degenerate RS perturbation theory. [Rayleigh-Schroedinger energies and wave functions

Science.gov (United States)

Hirschfelder, J. O.; Certain, P. R.

1974-01-01

A concise, systematic procedure is given for determining the Rayleigh-Schroedinger energies and wave functions of degenerate states to arbitrarily high orders even when the degeneracies of the various states are resolved in arbitrary orders. The procedure is expressed in terms of an iterative cycle in which the energy through the (2n + 1)-th order is expressed in terms of the partially determined wave function through the n-th order. Both a direct and an operator derivation are given. The two approaches are equivalent and can be transcribed into each other. The direct approach deals with the wave functions (without the use of formal operators) and has the advantage that it resembles the usual treatment of nondegenerate perturbations and maintains close contact with the basic physics. In the operator approach, the wave functions are expressed in terms of infinite-order operators which are determined by the successive resolution of the space of the zeroth-order functions.

Wave packet autocorrelation functions for quantum hard-disk and hard-sphere billiards in the high-energy, diffraction regime.

Science.gov (United States)

Goussev, Arseni; Dorfman, J R

2006-07-01

We consider the time evolution of a wave packet representing a quantum particle moving in a geometrically open billiard that consists of a number of fixed hard-disk or hard-sphere scatterers. Using the technique of multiple collision expansions we provide a first-principle analytical calculation of the time-dependent autocorrelation function for the wave packet in the high-energy diffraction regime, in which the particle's de Broglie wavelength, while being small compared to the size of the scatterers, is large enough to prevent the formation of geometric shadow over distances of the order of the particle's free flight path. The hard-disk or hard-sphere scattering system must be sufficiently dilute in order for this high-energy diffraction regime to be achievable. Apart from the overall exponential decay, the autocorrelation function exhibits a generally complicated sequence of relatively strong peaks corresponding to partial revivals of the wave packet. Both the exponential decay (or escape) rate and the revival peak structure are predominantly determined by the underlying classical dynamics. A relation between the escape rate, and the Lyapunov exponents and Kolmogorov-Sinai entropy of the counterpart classical system, previously known for hard-disk billiards, is strengthened by generalization to three spatial dimensions. The results of the quantum mechanical calculation of the time-dependent autocorrelation function agree with predictions of the semiclassical periodic orbit theory.

Classical representation of wave functions for integrable systems

International Nuclear Information System (INIS)

Kay, Kenneth G.

2004-01-01

Classical exact (CE) wave functions are certain integral representations of energy eigenfunctions that are parameterized in terms of the motion of the corresponding classical system in a semiclassically relevant way. When applied to systems for which they are not exact, such expressions serve as semiclassical approximations. Previous work identified CE wave functions for a number of specific systems and established their semiclassical usefulness. This paper explores the degree to which such representations can be found for more general systems. It is shown that CE wave functions exist, in principle, for bound states of an arbitrary integrable system that are confined to a single classically allowed region. Evidence is presented that CE representations also exist for more general states of such a system that are unbound, or that extend over more than one allowed region. The CE expressions are not unique: an innumerable variety exists for each such system. The existence proof provides a formal method for constructing CE expressions by Fourier transforming certain superpositions of energy eigenstates. The parameterization in terms of the classical motion is achieved by identifying certain quantities in these superpositions as classical action and angle variables. The semiclassical relevance of this identification is ensured by imposing some mild conditions on the coefficients in the superposition. This procedure for parameterizing exact wave functions in terms of classical variables indicates a basic relationship between the quantum and classical descriptions of states. The method of constructing CE wave functions introduced in the proof is shown to be consistent with a number of previously obtained CE formulas and is used to derive two new, closed-form, CE expressions. A simple numerical example is presented to illustrate the semiclassical application of one of these expressions and to further verify the physical significance of the classical parameterization

Measurements of Wave Power in Wave Energy Converter Effectiveness Evaluation

Science.gov (United States)

Berins, J.; Berins, J.; Kalnacs, A.

2017-08-01

The article is devoted to the technical solution of alternative budget measuring equipment of the water surface gravity wave oscillation and the theoretical justification of the calculated oscillation power. This solution combines technologies such as lasers, WEB-camera image digital processing, interpolation of defined function at irregular intervals, volatility of discrete Fourier transformation for calculating the spectrum.

Determination of the S-wave scattering shape parameter P from the zero-energy wave function

International Nuclear Information System (INIS)

Kermode, M.W.; van Dijk, W.

1990-01-01

We show that for S-wave scattering at an energy k 2 by a local potential which supports no more than one bound state, the shape parameter P and coefficients of higher powers of k 2 in the effective range expansion function cotδ=-1/a+1/2 r 0 k 2 -Pr 0 3 k 3 +Qr 0 5 k 6 +..., where δ is the phase shift, may be obtained from the zero-energy wave function, u 0 (r). Thus δ itself may be determined from u 0 . We show that Pr 0 3 =∫ 0 R [β(r)u 0 2 (r)-bar β(r)bar u 0 2 (r)]dr, where r 0 is the effective range, β(r) is determined from an integral involving the wave function, and bar β(r) is a simple function of r which involves the scattering length and effective range

Magnetism of hexagonal close-packed nickel calculated by full-potential linearized augmented plane wave method

International Nuclear Information System (INIS)

Tian, F.; Tian, H.; Whitmore, L.; Ye, L.Y.

2015-01-01

The energy dependent on volume of hexagonal close-packed (hcp) nickel with different magnetism is calculated by full-potential linearized augmented plane wave method. Based on the calculation ferromagnetic state is found to be the most stable state. The magnetic moment of hcp Ni is calculated and compared to those calculated by different pseudo-potential methods. Furthermore, it is also compared to that of face-centered cubic (fcc) one with the reason discussed

Variational Optimization of the Second-Order Density Matrix Corresponding to a Seniority-Zero Configuration Interaction Wave Function.

Science.gov (United States)

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

2015-09-08

We perform a direct variational determination of the second-order (two-particle) density matrix corresponding to a many-electron system, under a restricted set of the two-index N-representability P-, Q-, and G-conditions. In addition, we impose a set of necessary constraints that the two-particle density matrix must be derivable from a doubly occupied many-electron wave function, i.e., a singlet wave function for which the Slater determinant decomposition only contains determinants in which spatial orbitals are doubly occupied. We rederive the two-index N-representability conditions first found by Weinhold and Wilson and apply them to various benchmark systems (linear hydrogen chains, He, N2, and CN(-)). This work is motivated by the fact that a doubly occupied many-electron wave function captures in many cases the bulk of the static correlation. Compared to the general case, the structure of doubly occupied two-particle density matrices causes the associate semidefinite program to have a very favorable scaling as L(3), where L is the number of spatial orbitals. Since the doubly occupied Hilbert space depends on the choice of the orbitals, variational calculation steps of the two-particle density matrix are interspersed with orbital-optimization steps (based on Jacobi rotations in the space of the spatial orbitals). We also point to the importance of symmetry breaking of the orbitals when performing calculations in a doubly occupied framework.

Numerical calculation of the cross section by the solution of the wave equation

International Nuclear Information System (INIS)

Drewko, J.

1982-01-01

A numerical method of solving of the wave equation is described for chosen vibrational eigenfunctions. A prepared program calculates the total cross sections for the resonant vibrational excitation for diatomic molecules on the basis of introduced molecular data. (author)

P wave dispersion and maximum P wave duration are independently associated with rapid renal function decline.

Science.gov (United States)

Su, Ho-Ming; Tsai, Wei-Chung; Lin, Tsung-Hsien; Hsu, Po-Chao; Lee, Wen-Hsien; Lin, Ming-Yen; Chen, Szu-Chia; Lee, Chee-Siong; Voon, Wen-Chol; Lai, Wen-Ter; Sheu, Sheng-Hsiung

2012-01-01

The P wave parameters measured by 12-lead electrocardiogram (ECG) are commonly used as noninvasive tools to assess for left atrial enlargement. There are limited studies to evaluate whether P wave parameters are independently associated with decline in renal function. Accordingly, the aim of this study is to assess whether P wave parameters are independently associated with progression to renal end point of ≥25% decline in estimated glomerular filtration rate (eGFR). This longitudinal study included 166 patients. The renal end point was defined as ≥25% decline in eGFR. We measured two ECG P wave parameters corrected by heart rate, i.e. corrected P wave dispersion (PWdisperC) and corrected P wave maximum duration (PWdurMaxC). Heart function and structure were measured from echocardiography. Clinical data, P wave parameters, and echocardiographic measurements were compared and analyzed. Forty-three patients (25.9%) reached renal end point. Kaplan-Meier curves for renal end point-free survival showed PWdisperC > median (63.0 ms) (log-rank P = 0.004) and PWdurMaxC > median (117.9 ms) (log-rank Pfunction decline.

Seniority and K-structure of the cranked shell model wave function: Pt. 2

International Nuclear Information System (INIS)

Lin Xinwei; Liao Boqin; Tang Xianghong; Wu Chongshi; Zeng Jinyan

1988-01-01

The seniority v-structure and the K-structure of the CSM wave function for odd particlernumber system are analysed. For not too high ω (h-bar≤0.5MeV) configurations with v = 1, 3, 5 are dominant for the low-lying bands, while those with v≤7 are negligibly small. Also the K-structure of the low lying bands become very complicated. Calculation shows that the blocking effect is very important for the low-lying bands in low-ω region

Real-space grid implementation of the projector augmented wave method

DEFF Research Database (Denmark)

Mortensen, Jens Jørgen; Hansen, Lars Bruno; Jacobsen, Karsten Wedel

2005-01-01

A grid-based real-space implementation of the projector augmented wave sPAWd method of Blöchl fPhys. Rev. B 50, 17953 s1994dg for density functional theory sDFTd calculations is presented. The use of uniform three-dimensional s3Dd real-space grids for representing wave functions, densities...... valence wave functions that can be represented on relatively coarse grids. We demonstrate the accuracy of the method by calculating the atomization energies of 20 small molecules, and the bulk modulus and lattice constants of bulk aluminum. We show that the approach in terms of computational efficiency...... is comparable to standard plane-wave methods, but the memory requirements are higher....

Deep inelastic scattering in formalism with wave functions of rest compound system

International Nuclear Information System (INIS)

Sisakyan, A.N.; Kvinikhidze, A.N.; Khvedelidze, A.M.

1987-01-01

One of the most simple examples of interaction of compound systems: deep inelastic scattering of the point particle on hadron is considered. By choosing the compound particle (hadron) rest system the corresponding cross section is expressed in terms of more usual from the view point of nonrelativistic quantum mechanics wave functions of the rest bound state. A new variant of structure functions expansion into a series in terms of the coupling constant is suggested. Each therm of a series due to correct account of the energy conservation law in any order of the perturbation theory possess spectral property. Analysis in QCD shows that in the bound state rest system (P-vector=0) the pulse approximation though satisfies the requirements of scale invariance is insufficient for correct description of elastic limit x Bj →1 by contrast to P Z →∞ system. It means that parton model is equivalent to pulse approximation only in P Z →∞ system. To obtain the leading in asymptotic region x Bj →1 terms account of component interaction in the finite state is necessary. The simplicity and physical evidence of the wave functions are attained due to the seeming complication of calculations according to the perturbation theory

Mantle upwelling beneath Madagascar: evidence from receiver function analysis and shear wave splitting

Science.gov (United States)

Paul, Jonathan D.; Eakin, Caroline M.

2017-07-01

Crustal receiver functions have been calculated from 128 events for two three-component broadband seismomenters located on the south coast (FOMA) and in the central High Plateaux (ABPO) of Madagascar. For each station, crustal thickness and V p / V s ratio were estimated from H- κ plots. Self-consistent receiver functions from a smaller back-azimuthal range were then selected, stacked and inverted to determine shear wave velocity structure as a function of depth. These results were corroborated by guided forward modeling and by Monte Carlo error analysis. The crust is found to be thinner (39 ± 0.7 km) beneath the highland center of Madagascar compared to the coast (44 ± 1.6 km), which is the opposite of what would be expected for crustal isostasy, suggesting that present-day long wavelength topography is maintained, at least in part, dynamically. This inference of dynamic support is corroborated by shear wave splitting analyses at the same stations, which produce an overwhelming majority of null results (>96 %), as expected for vertical mantle flow or asthenospheric upwelling beneath the island. These findings suggest a sub-plate origin for dynamic support.

Wave function collapse implies divergence of average displacement

OpenAIRE

Marchewka, A.; Schuss, Z.

2005-01-01

We show that propagating a truncated discontinuous wave function by Schr\\"odinger's equation, as asserted by the collapse axiom, gives rise to non-existence of the average displacement of the particle on the line. It also implies that there is no Zeno effect. On the other hand, if the truncation is done so that the reduced wave function is continuous, the average coordinate is finite and there is a Zeno effect. Therefore the collapse axiom of measurement needs to be revised.

Horizon wave-function and the quantum cosmic censorship

OpenAIRE

Casadio, RobertoDipartimento di Fisica e Astronomia, Alma Mater Università di Bologna, via Irnerio 46, Bologna, 40126, Italy; Micu, Octavian(Institute of Space Science, Bucharest, P.O. Box MG-23, Bucharest-Magurele, RO-077125, Romania); Stojkovic, Dejan(HEPCOS, Department of Physics, SUNY at Buffalo, Buffalo, NY, 14260-1500, United States)

2015-01-01

We investigate the Cosmic Censorship Conjecture by means of the horizon wave-function (HWF) formalism. We consider a charged massive particle whose quantum mechanical state is represented by a spherically symmetric Gaussian wave-function, and restrict our attention to the superxtremal case (with charge-to-mass ratio $\\alpha>1$), which is the prototype of a naked singularity in the classical theory. We find that one can still obtain a normalisable HWF for $\\alpha^2 2$, and the uncertainty in t...

ELSEPA—Dirac partial-wave calculation of elastic scattering of electrons and positrons by atoms, positive ions and molecules

Science.gov (United States)

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

Relativistic amplitudes in terms of wave functions

International Nuclear Information System (INIS)

Karmanov, V.A.

1978-01-01

In the framework of the invariant diagram technique which arises at the formulation of the fueld theory on the light front the question about conditions at which the relativistic amplitudes may be expressed through the wave functions is investigated. The amplitudes obtained depend on four-vector ω, determining the light front surface. The way is shown to find such values of the four-vector ω, at which the contribution of diagrams not expressed through wave functions is minimal. The investigation carried out is equivalent to the study of the dependence of amplitudes of the old-fashioned perturbation theory in the in the infinite momentum frame on direction of the infinite momentum

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

Science.gov (United States)

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

1989-01-01

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

Shock parameter calculations at weak interplanetary shock waves

Directory of Open Access Journals (Sweden)

J. M. Gloag

2005-02-01

Full Text Available A large set of interplanetary shock waves observed using the Ulysses spacecraft is analysed in order to determine their local parameters. For the first time a detailed analysis is extended to the thermodynamic properties of a large number of events. The intention is to relate the shock parameters to the requirements set by MHD shock theory. A uniform approach is adopted in the selection of up and downstream regions for this analysis and applied to all the shock waves. Initially, the general case of a 3 component adiabatic plasma is considered. However, the calculation of magnetosonic and Alfvénic Mach numbers and the ratio of downstream to upstream entropy produce some unexpected results. In some cases there is no clear increase in entropy across the shock and also the magnetosonic Mach number can be less than 1. It is found that a more discerning use of data along with an empirical value for the polytropic index can raise the distribution of downstream to upstream entropy ratios to a more acceptable level. However, it is also realised that many of these shocks are at the very weakest end of the spectrum and associated phenomena may also contribute to the explanation of these results.

Antisymmetrized four-body wave function and coexistence of single particle and cluster structures

International Nuclear Information System (INIS)

Sasakawa, T.

1979-01-01

It is shown that each Yakubovski component of the totally antisymmetric four-body wave function satisfies the same equation as the unantisymmetric wave function. In the antisymmetric total wave function, the wave functions belonging to the same kind of partition are totally antisymmetric among themselves. This leads to the coexistence of cluster models, including the single particle model as a special case of the cluster model, as a sum

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

Science.gov (United States)

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.

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

Science.gov (United States)

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

2014-01-01

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

The inclusion of long-range polarisation functions in calculations of low-energy e+-H2 scattering using the Kohn method

International Nuclear Information System (INIS)

Armour, E.A.G.; Plummer, M.

1989-01-01

An explanation is given of why it is necessary to include long-range polarisation functions in the trial function when carrying out Kohn calculations of low-energy positron (and electron) scattering by atoms and simple molecules. The asymptotic form of these functions in low-energy e + -H 2 scattering is deduced. Appropriate functions with this asymptotic form are used to represent the closed-channel part of the wavefunction in a Kohn calculation of the lowest partial wave of Σ u + symmetry in e + -H 2 scattering at very low energies. For k≤0.03a 0 -1 , the results obtained are in good agreement with those obtained using the Born approximation and the asymptotic forms of the static and polarisation potentials. The relationship is pointed out between this method of taking into account long-range polarisation and the polarised pseudostate method used in R-matrix calculations. (author)

Measurements of Wave Power in Wave Energy Converter Effectiveness Evaluation

Directory of Open Access Journals (Sweden)

Berins J.

2017-08-01

Full Text Available The article is devoted to the technical solution of alternative budget measuring equipment of the water surface gravity wave oscillation and the theoretical justification of the calculated oscillation power. This solution combines technologies such as lasers, WEB-camera image digital processing, interpolation of defined function at irregular intervals, volatility of discrete Fourier transformation for calculating the spectrum.

Wave functions constructed from an invariant sum over histories satisfy constraints

International Nuclear Information System (INIS)

Halliwell, J.J.; Hartle, J.B.

1991-01-01

Invariance of classical equations of motion under a group parametrized by functions of time implies constraints between canonical coordinates and momenta. In the Dirac formulation of quantum mechanics, invariance is normally imposed by demanding that physical wave functions are annihilated by the operator versions of these constraints. In the sum-over-histories quantum mechanics, however, wave functions are specified, directly, by appropriate functional integrals. It therefore becomes an interesting question whether the wave functions so specified obey the operator constraints of the Dirac theory. In this paper, we show for a wide class of theories, including gauge theories, general relativity, and first-quantized string theories, that wave functions constructed from a sum over histories are, in fact, annihilated by the constraints provided that the sum over histories is constructed in a manner which respects the invariance generated by the constraints. By this we mean a sum over histories defined with an invariant action, invariant measure, and an invariant class of paths summed over

Towards an ab initio evaluation of the wave - vector- and frequency-dependent dielectric response function for crystalline water

Energy Technology Data Exchange (ETDEWEB)

Zaider, M [Columbia Univ., New York, NY (USA). Radiological Research Labs.; Fry, J L; Orr, D E [Texas Univ., Arlington, TX (USA)

1990-01-01

We describe an ab initio calculation of the properties of energy loss by electrons in crystalline water using its dielectric response function, {epsilon}(q,{omega}), where q and {omega} are, respectively, the wave vector and frequency. The calculation was performed on a model system (cubic ice) in order to take advantage of its ordered structure (i.e. Block's theorem), but also because of evidence that liquid water in biological systems ('structured' water) contains residues with tetrahedral structure (i.e. ice) over time scales of at least 10{sup -11} s. The main features of the calculation are (a) {epsilon}(q,{omega}) is evaluated in the random phase approximation (we used the expression given by Ehrenreich and Cohen), (b) the crystal potential is expressed as a sum of water-molecule self-consistent potentials, and (c) wave functions are expanded using tight binding functions (ultimately employing a Gaussian base set). A total of seven states (bands), five occupied and two conduction, are considered. We report the band structure and the density of states of the crystal, as well as values of {epsilon}(q,{omega}) at selected values of q and {omega}. Results are compared with energy loss measurements and with absorption spectra (XPS, UPS, and VUV data). The possibility of using an empirical combination of molecular potentials as a phenomenological Hamiltonian is also examined. (author).

Metal-ligand delocalization and spin density in the CuCl2 and [CuCl4](2-) molecules: Some insights from wave function theory.

Science.gov (United States)

Giner, Emmanuel; Angeli, Celestino

2015-09-28

The aim of this paper is to unravel the physical phenomena involved in the calculation of the spin density of the CuCl2 and [CuCl4](2-) systems using wave function methods. Various types of wave functions are used here, both variational and perturbative, to analyse the effects impacting the spin density. It is found that the spin density on the chlorine ligands strongly depends on the mixing between two types of valence bond structures. It is demonstrated that the main difficulties found in most of the previous studies based on wave function methods come from the fact that each valence bond structure requires a different set of molecular orbitals and that using a unique set of molecular orbitals in a variational procedure leads to the removal of one of them from the wave function. Starting from these results, a method to compute the spin density at a reasonable computational cost is proposed.

Irregular wave functions of a hydrogen atom in a uniform magnetic field

Science.gov (United States)

Wintgen, D.; Hoenig, A.

1989-01-01

The highly excited irregular wave functions of a hydrogen atom in a uniform magnetic field are investigated analytically, with wave function scarring by periodic orbits considered quantitatively. The results obtained confirm that the contributions of closed classical orbits to the spatial wave functions vanish in the semiclassical limit. Their disappearance, however, is slow. This discussion is illustrated by numerical examples.

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

Science.gov (United States)

Ferenczy, György G

2013-04-05

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

Nucleon-deuteron breakup quantities calculated with separable interactions including tensor forces and P-wave interactions

International Nuclear Information System (INIS)

Bruinsma, J.; Wageningen, R. van

1977-01-01

Nucleon-deuteron breakup calculations at a nucleon bombarding energy of 22.7 MeV have been performed with separable interactions including a tensor force and P-wave interactions. Differential cross sections and a selection of polarization quantities have been computed for special regions of the phase space. The influence of a tensor force and P-wave interactions on the differential cross section is of the order of 20%. Large discrepancies between theory and experiment occur for the vector analyzing powers, both for the kinematically complete and for the incomplete situation. The calculations show that there are kinematical situations in which the differential cross sections and the tensor analyzing powers are sufficiently large to make measurements feasible. (Auth.)

Coulomb Final State Interactions for Gaussian Wave Packets

CERN Document Server

Wiedemann, Urs Achim; Heinz, Ulrich W

1999-01-01

Two-particle like-sign and unlike-sign correlations including Coulomb final state interactions are calculated for Gaussian wave packets emitted from a Gaussian source. We show that the width of the wave packets can be fully absorbed into the spatial and momentum space widths of an effective emission function for plane wave states, and that Coulomb final state interaction effects are sensitive only to the latter, but not to the wave packet width itself. Results from analytical and numerical calculations are compared with recently published work by other authors.

Response functions of free mass gravitational wave antennas

Science.gov (United States)

Estabrook, F. B.

1985-01-01

The work of Gursel, Linsay, Spero, Saulson, Whitcomb and Weiss (1984) on the response of a free-mass interferometric antenna is extended. Starting from first principles, the earlier work derived the response of a 2-arm gravitational wave antenna to plane polarized gravitational waves. Equivalent formulas (generalized slightly to allow for arbitrary elliptical polarization) are obtained by a simple differencing of the '3-pulse' Doppler response functions of two 1-arm antennas. A '4-pulse' response function is found, with quite complicated angular dependences for arbitrary incident polarization. The differencing method can as readily be used to write exact response functions ('3n+1 pulse') for antennas having multiple passes or more arms.

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

Science.gov (United States)

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.

Multidimensional Wave Field Signal Theory: Transfer Function Relationships

Directory of Open Access Journals (Sweden)

Natalie Baddour

2012-01-01

Full Text Available The transmission of information by propagating or diffusive waves is common to many fields of engineering and physics. Such physical phenomena are governed by a Helmholtz (real wavenumber or pseudo-Helmholtz (complex wavenumber equation. Since these equations are linear, it would be useful to be able to use tools from signal theory in solving related problems. The aim of this paper is to derive multidimensional input/output transfer function relationships in the spatial domain for these equations in order to permit such a signal theoretic approach to problem solving. This paper presents such transfer function relationships for the spatial (not Fourier domain within appropriate coordinate systems. It is shown that the relationships assume particularly simple and computationally useful forms once the appropriate curvilinear version of a multidimensional spatial Fourier transform is used. These results are shown for both real and complex wavenumbers. Fourier inversion of these formulas would have applications for tomographic problems in various modalities. In the case of real wavenumbers, these inversion formulas are presented in closed form, whereby an input can be calculated from a given or measured wavefield.

Short time propagation of a singular wave function: Some surprising results

Science.gov (United States)

Marchewka, A.; Granot, E.; Schuss, Z.

2007-08-01

The Schrödinger evolution of an initially singular wave function was investigated. First it was shown that a wide range of physical problems can be described by initially singular wave function. Then it was demonstrated that outside the support of the initial wave function the time evolution is governed to leading order by the values of the wave function and its derivatives at the singular points. Short-time universality appears where it depends only on a single parameter—the value at the singular point (not even on its derivatives). It was also demonstrated that the short-time evolution in the presence of an absorptive potential is different than in the presence of a nonabsorptive one. Therefore, this dynamics can be harnessed to the determination whether a potential is absorptive or not simply by measuring only the transmitted particles density.

21 CFR 868.1890 - Predictive pulmonary-function value calculator.

Science.gov (United States)

2010-04-01

... 21 Food and Drugs 8 2010-04-01 2010-04-01 false Predictive pulmonary-function value calculator... SERVICES (CONTINUED) MEDICAL DEVICES ANESTHESIOLOGY DEVICES Diagnostic Devices § 868.1890 Predictive pulmonary-function value calculator. (a) Identification. A predictive pulmonary-function value calculator is...

Quantum mechanical methods for calculation of force constants

International Nuclear Information System (INIS)

Mullally, D.J.

1985-01-01

The focus of this thesis is upon the calculation of force constants; i.e., the second derivatives of the potential energy with respect to nuclear displacements. This information is useful for the calculation of molecular vibrational modes and frequencies. In addition, it may be used for the location and characterization of equilibrium and transition state geometries. The methods presented may also be applied to the calculation of electric polarizabilities and infrared and Raman vibrational intensities. Two approaches to this problem are studied and evaluated: finite difference methods and analytical techniques. The most suitable method depends on the type and level of theory used to calculate the electronic wave function. Double point displacement finite differencing is often required for accurate calculation of the force constant matrix. These calculations require energy and gradient calculations on both sides of the geometry of interest. In order to speed up these calculations, a novel method is presented that uses geometry dependent information about the wavefunction. A detailed derivation for the analytical evaluation of force constants with a complete active space multiconfiguration self consistent field wave function is presented

Topological Invariants and Ground-State Wave functions of Topological Insulators on a Torus

Directory of Open Access Journals (Sweden)

Zhong Wang

2014-01-01

Full Text Available We define topological invariants in terms of the ground-state wave functions on a torus. This approach leads to precisely defined formulas for the Hall conductance in four dimensions and the topological magnetoelectric θ term in three dimensions, and their generalizations in higher dimensions. They are valid in the presence of arbitrary many-body interactions and disorder. These topological invariants systematically generalize the two-dimensional Niu-Thouless-Wu formula and will be useful in numerical calculations of disordered topological insulators and strongly correlated topological insulators, especially fractional topological insulators.

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

Science.gov (United States)

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).

Period functions for Maass wave forms and cohomology

CERN Document Server

Bruggeman, R; Zagier, D; Bruggeman, R W; Zagier, D

2015-01-01

The authors construct explicit isomorphisms between spaces of Maass wave forms and cohomology groups for discrete cofinite groups \\Gamma\\subset\\mathrm{PSL}_2({\\mathbb{R}}). In the case that \\Gamma is the modular group \\mathrm{PSL}_2({\\mathbb{Z}}) this gives a cohomological framework for the results in Period functions for Maass wave forms. I, of J. Lewis and D. Zagier in Ann. Math. 153 (2001), 191-258, where a bijection was given between cuspidal Maass forms and period functions. The authors introduce the concepts of mixed parabolic cohomology group and semi-analytic vectors in principal serie

Evolution of wave function in a dissipative system

Science.gov (United States)

Yu, Li-Hua; Sun, Chang-Pu

1994-01-01

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

Improvements on Semi-Classical Distorted-Wave model

Energy Technology Data Exchange (ETDEWEB)

Sun Weili; Watanabe, Y.; Kuwata, R. [Kyushu Univ., Fukuoka (Japan); Kohno, M.; Ogata, K.; Kawai, M.

1998-03-01

A method of improving the Semi-Classical Distorted Wave (SCDW) model in terms of the Wigner transform of the one-body density matrix is presented. Finite size effect of atomic nuclei can be taken into account by using the single particle wave functions for harmonic oscillator or Wood-Saxon potential, instead of those based on the local Fermi-gas model which were incorporated into previous SCDW model. We carried out a preliminary SCDW calculation of 160 MeV (p,p`x) reaction on {sup 90}Zr with the Wigner transform of harmonic oscillator wave functions. It is shown that the present calculation of angular distributions increase remarkably at backward angles than the previous ones and the agreement with the experimental data is improved. (author)

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

Science.gov (United States)

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

2015-01-01

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

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

Science.gov (United States)

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

2015-01-27

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

Wave drag as the objective function in transonic fighter wing optimization

Science.gov (United States)

Phillips, P. S.

1984-01-01

The original computational method for determining wave drag in a three dimensional transonic analysis method was replaced by a wave drag formula based on the loss in momentum across an isentropic shock. This formula was used as the objective function in a numerical optimization procedure to reduce the wave drag of a fighter wing at transonic maneuver conditions. The optimization procedure minimized wave drag through modifications to the wing section contours defined by a wing profile shape function. A significant reduction in wave drag was achieved while maintaining a high lift coefficient. Comparisons of the pressure distributions for the initial and optimized wing geometries showed significant reductions in the leading-edge peaks and shock strength across the span.

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

Science.gov (United States)

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.

Discrete expansions of continuum wave functions

International Nuclear Information System (INIS)

Bang, J.; Ershov, S.N.; Gareev, F.A.; Kazacha, G.S.

1980-01-01

Different methods of expanding continuum wave functions in terms of discrete basis sets are discussed. The convergence properties of these expansions are investigated, both from a mathematical and a numerical point of view, for the case of potentials of Woods-Saxon and square well type. (orig.)

Order in large and chaos in small components of nuclear wave functions

International Nuclear Information System (INIS)

Soloviev, V.G.

1992-06-01

An investigation of the order and chaos of the nuclear excited states has shown that there is order in the large and chaos in the small quasiparticle or phonon components of the nuclear wave functions. The order-to-chaos transition is treated as a transition from the large to the small components of the nuclear wave function. The analysis has shown that relatively large many-quasiparticle components of the wave function at an excitation energy (4-8)MeV may exist. The large many-quasiparticle components of the wave functions of the neutron resonances are responsible for enhanced E1-, M1- and E2-transition probabilities from neutron resonance to levels lying (1-2)MeV below them. (author)

Journal and Wave Bearing Impedance Calculation Software

Science.gov (United States)

Hanford, Amanda; Campbell, Robert

2012-01-01

The wave bearing software suite is a MALTA application that computes bearing properties for user-specified wave bearing conditions, as well as plain journal bearings. Wave bearings are fluid film journal bearings with multi-lobed wave patterns around the circumference of the bearing surface. In this software suite, the dynamic coefficients are outputted in a way for easy implementation in a finite element model used in rotor dynamics analysis. The software has a graphical user interface (GUI) for inputting bearing geometry parameters, and uses MATLAB s structure interface for ease of interpreting data. This innovation was developed to provide the stiffness and damping components of wave bearing impedances. The computational method for computing bearing coefficients was originally designed for plain journal bearings and tilting pad bearings. Modifications to include a wave bearing profile consisted of changing the film thickness profile given by an equation, and writing an algorithm to locate the integration limits for each fluid region. Careful consideration was needed to implement the correct integration limits while computing the dynamic coefficients, depending on the form of the input/output variables specified in the algorithm.

Numerical simulation of electromagnetic wave propagation using time domain meshless method

International Nuclear Information System (INIS)

Ikuno, Soichiro; Fujita, Yoshihisa; Itoh, Taku; Nakata, Susumu; Nakamura, Hiroaki; Kamitani, Atsushi

2012-01-01

The electromagnetic wave propagation in various shaped wave guide is simulated by using meshless time domain method (MTDM). Generally, Finite Differential Time Domain (FDTD) method is applied for electromagnetic wave propagation simulation. However, the numerical domain should be divided into rectangle meshes if FDTD method is applied for the simulation. On the other hand, the node disposition of MTDM can easily describe the structure of arbitrary shaped wave guide. This is the large advantage of the meshless time domain method. The results of computations show that the damping rate is stably calculated in case with R < 0.03, where R denotes a support radius of the weight function for the shape function. And the results indicate that the support radius R of the weight functions should be selected small, and monomials must be used for calculating the shape functions. (author)

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

Science.gov (United States)

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.

New algorithm for efficient Bloch-waves calculations of orientation-sensitive ELNES

Czech Academy of Sciences Publication Activity Database

Rusz, Ján; Muto, S.; Tatsumi, K.

2013-01-01

Roč. 125, Feb (2013), s. 81-88 ISSN 0304-3991 Institutional support: RVO:68378271 Keywords : transmission electron microscopy * density functional theory * dynamical diffraction theory * Bloch waves * electron magnetic circular dichroism Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.745, year: 2013

Convergence of repeated quantum nondemolition measurements and wave-function collapse

International Nuclear Information System (INIS)

Bauer, Michel; Bernard, Denis

2011-01-01

Motivated by recent experiments on quantum trapped fields, we give a rigorous proof that repeated indirect quantum nondemolition (QND) measurements converge to the collapse of the wave function as predicted by the postulates of quantum mechanics for direct measurements. We also relate the rate of convergence toward the collapsed wave function to the relative entropy of each indirect measurement, a result which makes contact with information theory.

Construction of Bethe Salpeter wave functions and applications in QCD

International Nuclear Information System (INIS)

Gromes, D.

1993-01-01

We suggest an ansatz for the Bethe Salpeter wave function which is strictly covariant, obeys the spectrum conditions, and has the correct non relativistic limit. As a first simple application we present a wave function for the pion. It contains two parameters, one of them being the quark mass. The decay constant and the form factor derived from this are in excellent agreement with the data. (orig.)

Direct calculations of the odderon intercept in perturbative QCD

Energy Technology Data Exchange (ETDEWEB)

Braun, M.A.; Gauron, P.; Nicolescu, B

1999-03-08

The odderon intercept is calculated directly, from its expression via an average energy of the odderon Hamiltonian, using both trial wave functions in the variational approach and the wave function recently constructed by Janik and Wosiek. The results confirm their reported value for the energy. Variational calculations give energies some 30% higher. However, they also predict the odderon intercept to be quite close to unity. In fact, for realistic values of {alpha}{sub s}, the intercept calculated variationally is at most 2% lower than the exact one: 0.94 instead of 0.96. It is also found that the solution for q{sub 3} = 0 does not belong to the odderon spectrum. The diffusion parameter is found to be of the order 0.6.

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

Science.gov (United States)

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

2014-01-01

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

Implementation of density functional theory method on object-oriented programming (C++) to calculate energy band structure using the projector augmented wave (PAW)

Science.gov (United States)

Alfianto, E.; Rusydi, F.; Aisyah, N. D.; Fadilla, R. N.; Dipojono, H. K.; Martoprawiro, M. A.

2017-05-01

This study implemented DFT method into the C++ programming language with object-oriented programming rules (expressive software). The use of expressive software results in getting a simple programming structure, which is similar to mathematical formula. This will facilitate the scientific community to develop the software. We validate our software by calculating the energy band structure of Silica, Carbon, and Germanium with FCC structure using the Projector Augmented Wave (PAW) method then compare the results to Quantum Espresso calculation’s results. This study shows that the accuracy of the software is 85% compared to Quantum Espresso.

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

Science.gov (United States)

Hou, Thomas Y; Shi, Zuoqiang

2016-04-13

In this paper, we develop an effective and robust adaptive time-frequency analysis method for signals with intra-wave frequency modulation. To handle this kind of signals effectively, we generalize our data-driven time-frequency analysis by using a shape function to describe the intra-wave frequency modulation. The idea of using a shape function in time-frequency analysis was first proposed by Wu (Wu 2013 Appl. Comput. Harmon. Anal. 35, 181-199. (doi:10.1016/j.acha.2012.08.008)). A shape function could be any smooth 2π-periodic function. Based on this model, we propose to solve an optimization problem to extract the shape function. By exploring the fact that the shape function is a periodic function with respect to its phase function, we can identify certain low-rank structure of the signal. This low-rank structure enables us to extract the shape function from the signal. Once the shape function is obtained, the instantaneous frequency with intra-wave modulation can be recovered from the shape function. We demonstrate the robustness and efficiency of our method by applying it to several synthetic and real signals. One important observation is that this approach is very stable to noise perturbation. By using the shape function approach, we can capture the intra-wave frequency modulation very well even for noise-polluted signals. In comparison, existing methods such as empirical mode decomposition/ensemble empirical mode decomposition seem to have difficulty in capturing the intra-wave modulation when the signal is polluted by noise. © 2016 The Author(s).

Numerical investigation of freak waves

Science.gov (United States)

Chalikov, D.

2009-04-01

of wave energy. It is naive to expect that high order moments such as skewness and kurtosis can serve as predictors or even indicators of freak waves. Firstly, the above characteristics cannot be calculated with the use of spectrum usually determined with low accuracy. Such calculations are definitely unstable to a slight perturbation of spectrum. Secondly, even if spectrum is determined with high accuracy (for example calculated with the use of exact model), the high order moments cannot serve as the predictors, since they change synchronically with variations of extreme wave heights. Appearance of freak waves occurs simultaneously with increase of the local kurtosis, hence, kurtosis is simply a passive indicator of the same local geometrical properties of a wave field. This effect disappears completely, if spectrum is calculated over a very wide ensemble of waves. In this case existence of a freak wave is just disguised by other, non freak waves. Thirdly, all high order moments are dependant of spectral presentation - they increase with increasing of spectral resolution and cut-frequency. Statistics of non-dimensional waves as well as emergence of extreme waves is the innate property of a nonlinear wave field. Probability function for steep waves has been constructed. Such type function can be used for development of operational forecast of freak waves based on a standard forecast provided by the 3-d generation wave prediction model (WAVEWATCH or WAM).

Wave-equation Migration Velocity Analysis Using Plane-wave Common Image Gathers

KAUST Repository

Guo, Bowen

2017-06-01

Wave-equation migration velocity analysis (WEMVA) based on subsurface-offset, angle domain or time-lag common image gathers (CIGs) requires significant computational and memory resources because it computes higher dimensional migration images in the extended image domain. To mitigate this problem, a WEMVA method using plane-wave CIGs is presented. Plane-wave CIGs reduce the computational cost and memory storage because they are directly calculated from prestack plane-wave migration, and the number of plane waves is often much smaller than the number of shots. In the case of an inaccurate migration velocity, the moveout of plane-wave CIGs is automatically picked by a semblance analysis method, which is then linked to the migration velocity update by a connective function. Numerical tests on two synthetic datasets and a field dataset validate the efficiency and effectiveness of this method.

Zero Field Splitting of the chalcogen diatomics using relativistic correlated wave-function methods

DEFF Research Database (Denmark)

Rota, Jean-Baptiste; Knecht, Stefan; Fleig, Timo

2011-01-01

The spectrum arising from the (π*)2 configuration of the chalcogen dimers, namely the X21, a2 and b0+ states, is calculated using Wave-Function Theory (WFT) based methods. Two-component (2c) and four-component (4c) MultiReference Configuration Interaction (MRCI) and Fock-Space Coupled Cluster (FSCC......) methods are used as well as two-step methods Spin-Orbit Complete Active Space Perturbation Theory at 2nd order (SO-CASPT2) and Spin-Orbit Difference Dedicated Configuration Interaction (SODDCI). The energy of the X21 state corresponds to the Zero-Field Splitting (ZFS) of the ground state spin triplet...

Semi-analytical Karhunen-Loeve representation of irregular waves based on the prolate spheroidal wave functions

Science.gov (United States)

Lee, Gibbeum; Cho, Yeunwoo

2018-01-01

A new semi-analytical approach is presented to solving the matrix eigenvalue problem or the integral equation in Karhunen-Loeve (K-L) representation of random data such as irregular ocean waves. Instead of direct numerical approach to this matrix eigenvalue problem, which may suffer from the computational inaccuracy for big data, a pair of integral and differential equations are considered, which are related to the so-called prolate spheroidal wave functions (PSWF). First, the PSWF is expressed as a summation of a small number of the analytical Legendre functions. After substituting them into the PSWF differential equation, a much smaller size matrix eigenvalue problem is obtained than the direct numerical K-L matrix eigenvalue problem. By solving this with a minimal numerical effort, the PSWF and the associated eigenvalue of the PSWF differential equation are obtained. Then, the eigenvalue of the PSWF integral equation is analytically expressed by the functional values of the PSWF and the eigenvalues obtained in the PSWF differential equation. Finally, the analytically expressed PSWFs and the eigenvalues in the PWSF integral equation are used to form the kernel matrix in the K-L integral equation for the representation of exemplary wave data such as ordinary irregular waves. It is found that, with the same accuracy, the required memory size of the present method is smaller than that of the direct numerical K-L representation and the computation time of the present method is shorter than that of the semi-analytical method based on the sinusoidal functions.

Instantaneous wave emission model

International Nuclear Information System (INIS)

Kruer, W.L.

1970-12-01

A useful treatment of electrostatic wave emission by fast particles in a plasma is given. First, the potential due to a fast particle is expressed as a simple integration over the particle orbit; several interesting results readily follow. The potential in the wake of an accelerating particle is shown to be essentially that produced through local excitation of the plasma by the particle free-streaming about its instantaneous orbit. Application is made to one dimension, and it is shown that the wave emission and adsorption synchronize to the instantaneous velocity distribution function. Guided by these calculations, we then formulate a test particle model for computing the instantaneous wave emission by fast particles in a Vlasov plasma. This model lends itself to physical interpretation and provides a direct approach to many problems. By adopting a Fokker-Planck description for the particle dynamics, we calculate the broadening of the wave-particle resonance due to velocity diffusion and drag

Systematic theoretical investigation of the zero-field splitting in Gd(III) complexes: Wave function and density functional approaches

Energy Technology Data Exchange (ETDEWEB)

Khan, Shehryar, E-mail: sherkhan@fysik.su.se; Odelius, Michael, E-mail: odelius@fysik.su.se [Department of Physics, Stockholm University, AlbaNova University Center, S-106 91 Stockholm (Sweden); Kubica-Misztal, Aleksandra [Institute of Physics, Jagiellonian University, ul. Reymonta 4, PL-30-059 Krakow (Poland); Kruk, Danuta [Faculty of Mathematics and Computer Science, University of Warmia and Mazury in Olsztyn, Sloneczna 54, Olsztyn PL-10710 (Poland); Kowalewski, Jozef [Department of Materials and Environmental Chemistry, Arrhenius Laboratory, Stockholm University, S-106 91 Stockholm (Sweden)

2015-01-21

The zero-field splitting (ZFS) of the electronic ground state in paramagnetic ions is a sensitive probe of the variations in the electronic and molecular structure with an impact on fields ranging from fundamental physical chemistry to medical applications. A detailed analysis of the ZFS in a series of symmetric Gd(III) complexes is presented in order to establish the applicability and accuracy of computational methods using multiconfigurational complete-active-space self-consistent field wave functions and of density functional theory calculations. The various computational schemes are then applied to larger complexes Gd(III)DOTA(H{sub 2}O){sup −}, Gd(III)DTPA(H{sub 2}O){sup 2−}, and Gd(III)(H{sub 2}O){sub 8}{sup 3+} in order to analyze how the theoretical results compare to experimentally derived parameters. In contrast to approximations based on density functional theory, the multiconfigurational methods produce results for the ZFS of Gd(III) complexes on the correct order of magnitude.

ABINIT: Plane-Wave-Based Density-Functional Theory on High Performance Computers

Science.gov (United States)

Torrent, Marc

2014-03-01

For several years, a continuous effort has been produced to adapt electronic structure codes based on Density-Functional Theory to the future computing architectures. Among these codes, ABINIT is based on a plane-wave description of the wave functions which allows to treat systems of any kind. Porting such a code on petascale architectures pose difficulties related to the many-body nature of the DFT equations. To improve the performances of ABINIT - especially for what concerns standard LDA/GGA ground-state and response-function calculations - several strategies have been followed: A full multi-level parallelisation MPI scheme has been implemented, exploiting all possible levels and distributing both computation and memory. It allows to increase the number of distributed processes and could not be achieved without a strong restructuring of the code. The core algorithm used to solve the eigen problem (``Locally Optimal Blocked Congugate Gradient''), a Blocked-Davidson-like algorithm, is based on a distribution of processes combining plane-waves and bands. In addition to the distributed memory parallelization, a full hybrid scheme has been implemented, using standard shared-memory directives (openMP/openACC) or porting some comsuming code sections to Graphics Processing Units (GPU). As no simple performance model exists, the complexity of use has been increased; the code efficiency strongly depends on the distribution of processes among the numerous levels. ABINIT is able to predict the performances of several process distributions and automatically choose the most favourable one. On the other hand, a big effort has been carried out to analyse the performances of the code on petascale architectures, showing which sections of codes have to be improved; they all are related to Matrix Algebra (diagonalisation, orthogonalisation). The different strategies employed to improve the code scalability will be described. They are based on an exploration of new diagonalization

Double photoionization of helium: A new correlated double continuum wave function

Energy Technology Data Exchange (ETDEWEB)

Macri, P.A.; Kornberg, M.A.; Miraglia, J.E. [Consejo Nacional de Investigaciones Cientificas y Tecnicas, Buenos Aires (Argentina). Inst. de Astron. y Fisica del Espacio; Garibotti, C.R.; Gasaneo, G.; Colavecchia, F.D. [Centro Atomico Bariloche, Comision Nacional de Energia Atomica, 8400 S.C. de Bariloche, Rio Negro (Argentina)

1997-10-01

In this work we discuss the failures and goodness of using the product of two and three Coulomb waves to represent the double-continuum wave function of two electrons in the field of an ion. Furthermore, we present a new wave function for the double continuum, which takes into account the non-diagonal part of the kinetic energy. It satisfies the correct boundary conditions for large particle separations, and treats the electronic interaction in a more realistic way than the previously enunciated models. (orig.). 14 refs.

Shock wave equation of state of powder material

OpenAIRE

Dijken, D.K.; Hosson, J.Th.M. De

1994-01-01

A model is proposed to predict the following quantities for powder materials compacted by shock waves: the pressure, the specific volume, the internal energy behind the shock wave, and the shock-wave velocity U-s. They are calculated as a function of flyerplate velocity u(p) and initial powder specific volume V-00. The model is tested on Cu, Al2024, and Fe. Calculated U-s vs u(p) curves agree well with experiments provided V-00 is smaller than about two times the solid specific volume. The mo...

Calculation of the inter-nuclei separation of HD+

International Nuclear Information System (INIS)

Zhu Zhousen; Shi Miangong; Tang Ayou; Yang Baifang; Miao Jingwei

1993-01-01

With the Ritz variational principle, the authors calculate the inter nuclei separation of the HD + molecular ion, and introduces a method to calculate the inter nuclei separations of other simple non-symmetry two-atom molecular ions. One way to work out the trial wave function is provided

Distorted-wave calculations of electron impact ionisation in the Ni isonuclear sequence

Energy Technology Data Exchange (ETDEWEB)

Griffin, D C; Pindzola, M S

1988-10-14

Electron impact ionisation cross sections for Ni/sup +/, Ni/sup 3+/, Ni/sup 5+/, Ni/sup 6+/, Ni/sup 7+/, Ni/sup 8+/, Ni/sup 12+/, Ni/sup 14+/, and Ni/sup 16+/ are calculated in the distorted-wave approximation. These calculations include contributions from direct ionisation and inner-shell excitation followed by autoionisation. For Ni/sup 12+/, Ni/sup 14+/, and Ni/sup 16+/ we report not only on ionisation cross sections from the ground states but also from the metastable states of these ions. Experimental cross section measurements exist for all ions reported here, except Ni/sup 16+/. The agreement between experiment and theory is reasonably good and improves with ionisation stage.

Molecular transport calculations with Wannier Functions

DEFF Research Database (Denmark)

Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel

2005-01-01

We present a scheme for calculating coherent electron transport in atomic-scale contacts. The method combines a formally exact Green's function formalism with a mean-field description of the electronic structure based on the Kohn-Sham scheme of density functional theory. We use an accurate plane...

On the interpretation of wave function overlaps in quantum dots

DEFF Research Database (Denmark)

Stobbe, Søren; Hvam, Jørn Märcher; Lodahl, Peter

2011-01-01

The spontaneous emission rate of excitons strongly confined in quantum dots (QDs) is proportional to the overlap integral of electron and hole envelope wave functions. A common and intuitive interpretation of this result is that the spontaneous emission rate is proportional to the probability...... that the electron and the hole are located at the same point or region in space, i.e., they must coincide spatially to recombine. Here, we show that this interpretation is not correct even loosely speaking. By general mathematical considerations we compare the envelope wave function overlap, the exchange overlap...... integral, and the probability of electrons and holes coinciding, and find that the frequency dependence of the envelope wave function overlap integral is very different from that expected from the common interpretation. We show that these theoretical considerations lead to predictions for measurements. We...

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

Energy Technology Data Exchange (ETDEWEB)

Ritboon, Atirach, E-mail: atirach.3.14@gmail.com [School of Physics and Astronomy, University of Glasgow, Glasgow, G12 8QQ (United Kingdom); Department of Physics, Faculty of Science, Prince of Songkla University, Hat Yai 90112 (Thailand); Daengngam, Chalongrat, E-mail: chalongrat.d@psu.ac.th [Department of Physics, Faculty of Science, Prince of Songkla University, Hat Yai 90112 (Thailand); Pengpan, Teparksorn, E-mail: teparksorn.p@psu.ac.th [Department of Physics, Faculty of Science, Prince of Songkla University, Hat Yai 90112 (Thailand)

2016-08-15

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

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

International Nuclear Information System (INIS)

Ritboon, Atirach; Daengngam, Chalongrat; Pengpan, Teparksorn

2016-01-01

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

Calculating the azimuth of mountain waves, using the effect of tilted fine-scale stable layers on VHF radar echoes

Directory of Open Access Journals (Sweden)

R. M. Worthington

1999-02-01

Full Text Available A simple method is described, based on standard VHF wind-profiler data, where imbalances of echo power between four off-vertical radar beams, caused by mountain waves, can be used to calculate the orientation of the wave pattern. It is shown that the mountain wave azimuth (direction of the horizontal component of the wavevector, is given by the vector [ W (PE - P W ,W (PN - P S ]; PN, PS, PE, PW are radar echo powers, measured in dB, in beams pointed away from vertical by the same angle towards north, south, east and west respectively, and W is the vertical wind velocity. The method is applied to Aberystwyth MST radar data, and the calculated wave vector usually, but not always, points into the low-level wind direction. The mean vertical wind at Aberystwyth, which may also be affected by tilted aspect-sensitive layers, is investigated briefly using the entire radar output 1990-1997. The mean vertical-wind profile is inconsistent with existing theories, but a new mountain-wave interpretation is proposed.Key words. Meteorology and atmospheric dynamics (middle atmosphere dynamics; waves and tides; instruments and techniques.

Sum rules for baryonic vertex functions and the proton wave function in QCD

International Nuclear Information System (INIS)

Lavelle, M.J.

1985-01-01

We consider light-cone sum rules for vertex functions involving baryon-meson couplings. These sum rules relate the non-perturbative, and experimentally known, coupling constants to the moments of the wave function of the proton state. Our results for these moments are consistent with those obtained from QCD sum rules for two-point functions. (orig.)

Density-functional, density-functional tight-binding, and wave-function calculations on biomolecular systems

Czech Academy of Sciences Publication Activity Database

Kubař, Tomáš; Jurečka, Petr; Černý, Jiří; Řezáč, Jan; Otyepka, M.; Valdes, Haydee; Hobza, Pavel

2007-01-01

Roč. 111, č. 26 (2007), s. 5642-5647 ISSN 1089-5639 R&D Projects: GA MŠk LC512; GA AV ČR IAA400550510; GA ČR(CZ) GD203/05/H001; GA ČR GA203/05/0009 Institutional research plan: CEZ:AV0Z40550506 Keywords : density functional theory * empirical dispersion-energy term * non-covalent interactions Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.918, year: 2007

Calculation of the ground-state energy and average distance between particles for the nonsymmetric muonic 3He atom

International Nuclear Information System (INIS)

Eskandari, M.R.; Rezaie, B.

2005-01-01

A calculation of the ground-state energy and average distance between particles in the nonsymmetric muonic 3 He atom is given. We have used a wave function with one free parameter, which satisfies boundary conditions such as the behavior of the wave function when two particles are close to each other or far away. In the proposed wave function, the electron-muon correlation function is also considered. It has a correct behavior for r 12 tending to zero and infinity. The calculated values for the energy and expectation values of r 2n are compared with the multibox variational approach and the correlation function hyperspherical harmonic method. In addition, to show the importance and accuracy of approach used, the method is applied to evaluate the ground-state energy and average distance between the particles of nonsymmetric muonic 4 He atom. Our obtained results are very close to the values calculated by the mentioned methods and giving strong indications that the proposed wave functions, in addition to being very simple, provide relatively accurate values for the energy and expectation values of r 2n , emphasizing the importance of the local properties of the wave function

QCD's Partner Needed for Mass Spectra and Parton Structure Functions

International Nuclear Information System (INIS)

Kim, Y.S.

2009-01-01

as in the case of the hydrogen atom, bound-state wave functions are needed to generate hadronic spectra. For this purpose, in 1971, Feynman and his students wrote down a Lorentz-invariant harmonic oscillator equation. This differential equation has one set of solutions satisfying the Lorentz-covariant boundary condition. This covariant set generates Lorentz-invariant mass spectra with their degeneracies. Furthermore, the Lorentz-covariant wave functions allow us to calculate the valence parton distribution by Lorentz-boosting the quark-model wave function from the hadronic rest frame. However, this boosted wave function does not give an accurate parton distribution. The wave function needs QCD corrections to make a contact with the real world. Likewise, QCD needs the wave function as a starting point for calculating the parton structure function. (author)

Excitation spectra and wave functions of quasiparticle bound states in bilayer Rashba superconductors

Energy Technology Data Exchange (ETDEWEB)

Higashi, Yoichi, E-mail: higashiyoichi@ms.osakafu-u.ac.jp [Department of Mathematical Sciences, Osaka Prefecture University, 1-1 Gakuen-cho, Naka-ku, Sakai 599-8531 (Japan); Nagai, Yuki [CCSE, Japan Atomic Energy Agency, 178-4-4, Wakashiba, Kashiwa, Chiba 277-0871 (Japan); Yoshida, Tomohiro [Graduate School of Science and Technology, Niigata University, Niigata 950-2181 (Japan); Kato, Masaru [Department of Mathematical Sciences, Osaka Prefecture University, 1-1 Gakuen-cho, Naka-ku, Sakai 599-8531 (Japan); Yanase, Youichi [Department of Physics, Niigata University, Niigata 950-2181 (Japan)

2015-11-15

Highlights: • We focus on the pair-density wave state in bilayer Rashba superconductors. • The zero energy Bogoliubov wave functions are localized at the edge and vortex core. • We investigate the excitation spectra of edge and vortex bound states. - Abstract: We study the excitation spectra and the wave functions of quasiparticle bound states at a vortex and an edge in bilayer Rashba superconductors under a magnetic field. In particular, we focus on the quasiparticle states at the zero energy in the pair-density wave state in a topologically non-trivial phase. We numerically demonstrate that the quasiparticle wave functions with zero energy are localized at both the edge and the vortex core if the magnetic field exceeds the critical value.

Application of numerical methods to the determination of molecular wave functions; Application de methodes de calcul numerique a la determination de fonctions d'onde moleculaires

Energy Technology Data Exchange (ETDEWEB)

Douady, Jerome

1969-10-01

A simplified SCF Method is developed. The wave function of molecular systems and spin densities in the case of free radicals are computed from geometrical data. This method, including at the beginning a delocalization of electrons over all the molecular system, two methods which clear out bonding and anti-bonding interactions have been studied and programmed: a) overlap population analysis, b) localisation of molecular orbitals. These methods have been carried out in the case of organic compounds and free radicals. (author) [French] Mise en oeuvre d'une methode de champ self-consistant simplifie qui, a partir des donnees geometriques, permet de calculer la fonction d'onde des systemes moleculaires et les densites de spin dans le cas des radicaux libres. Cette methode introduisant au depart une delocalisation des electrons sur tout le systeme moleculaire, deux methodes permettant de rendre compte du caractere liant et antiliant de ces electrons ont ete etudiees et programmees: a) analyse des populations de recouvrement, b) localisation des orbitales moleculaires. Ces methodes ont ete appliquees a divers composes organiques radicalaires et non radicalaires. (auteur)

A computer program for calculation of parameters necessary for the computation of reliable pair distribution functions of non-crystalline materials from limited diffraction data. II

International Nuclear Information System (INIS)

Hansen, F.Y.

1978-01-01

The pair distribution function of non-crystalline materials may be obtained by a Fourier transform of the structure factor as calculated in part I of this series. The structure factor is often limited in the sense that it shows significant oscillations at the maximal wave vector transfers obtainable. The Fourier transform of such functions, therefore, introduces truncation errors in the transformed function. With this program a parametrization of the small distance part of the pair distribution function is obtained according to a method described which enables one to eliminate truncation error from the final pair distribution function. It is based on a least squares fit calculation of the small distance part of the pair distribution function obtained by a direct transform of the experimental structure factor and a model pair distribution function obtained from a model structure factor truncated at the same wave vector transfers as the experimental factor. The storage requirement depends on the number of structure factor data and the number of peaks used to resolve the small distance part of the pair distribution function. In the present set-up storage requirement is set to 15083 words, which is estimated to be satisfactory for a large number of cases. (Auth.)

Semi-analytical wave functions in relativistic average atom model for high-temperature plasmas

International Nuclear Information System (INIS)

Guo Yonghui; Duan Yaoyong; Kuai Bin

2007-01-01

The semi-analytical method is utilized for solving a relativistic average atom model for high-temperature plasmas. Semi-analytical wave function and the corresponding energy eigenvalue, containing only a numerical factor, are obtained by fitting the potential function in the average atom into hydrogen-like one. The full equations for the model are enumerated, and more attentions are paid upon the detailed procedures including the numerical techniques and computer code design. When the temperature of plasmas is comparatively high, the semi-analytical results agree quite well with those obtained by using a full numerical method for the same model and with those calculated by just a little different physical models, and the result's accuracy and computation efficiency are worthy of note. The drawbacks for this model are also analyzed. (authors)

Calculation of electromagnetic parameter based on interpolation algorithm

International Nuclear Information System (INIS)

Zhang, Wenqiang; Yuan, Liming; Zhang, Deyuan

2015-01-01

Wave-absorbing material is an important functional material of electromagnetic protection. The wave-absorbing characteristics depend on the electromagnetic parameter of mixed media. In order to accurately predict the electromagnetic parameter of mixed media and facilitate the design of wave-absorbing material, based on the electromagnetic parameters of spherical and flaky carbonyl iron mixture of paraffin base, this paper studied two different interpolation methods: Lagrange interpolation and Hermite interpolation of electromagnetic parameters. The results showed that Hermite interpolation is more accurate than the Lagrange interpolation, and the reflectance calculated with the electromagnetic parameter obtained by interpolation is consistent with that obtained through experiment on the whole. - Highlights: • We use interpolation algorithm on calculation of EM-parameter with limited samples. • Interpolation method can predict EM-parameter well with different particles added. • Hermite interpolation is more accurate than Lagrange interpolation. • Calculating RL based on interpolation is consistent with calculating RL from experiment

Wind wave source functions in opposing seas

KAUST Repository

Langodan, Sabique; Cavaleri, Luigi; Viswanadhapalli, Yesubabu; Hoteit, Ibrahim

2015-01-01

that the currently available wave model source functions may not properly represent the evolution of the local fields that appear to be characterized by a less effective wind input and an enhanced white-capping. We propose and test a possible simple solution

Implementation of density functional theory method on object-oriented programming (C++) to calculate energy band structure using the projector augmented wave (PAW)

International Nuclear Information System (INIS)

Alfianto, E; Rusydi, F; Aisyah, N D; Dipojono, H K; Martoprawiro, M A; Fadilla, R N

2017-01-01

This study implemented DFT method into the C++ programming language with object-oriented programming rules (expressive software). The use of expressive software results in getting a simple programming structure, which is similar to mathematical formula. This will facilitate the scientific community to develop the software. We validate our software by calculating the energy band structure of Silica, Carbon, and Germanium with FCC structure using the Projector Augmented Wave (PAW) method then compare the results to Quantum Espresso calculation’s results. This study shows that the accuracy of the software is 85% compared to Quantum Espresso. (paper)

Development of numerical methods to calculate the propagation and the absorption of the hybrid wave in tokamaks; Developpement des methodes numeriques pour la resolution de la propagation et de l`absorption de l`onde hybride dans les tokamaks

Energy Technology Data Exchange (ETDEWEB)

Sebelin, E

1997-12-15

Full-wave calculations based on trial functions are carried out for solving the lower hybrid current drive problem in tokamaks. A variational method is developed and provides an efficient system to describe in a global manner both the propagation and the absorption of the electromagnetic waves in plasmas. The calculation is fully carried out in the case of circular and concentric flux surfaces. The existence and uniqueness of the solution of the wave propagation equation is mathematically proved. The first realistic simulations are performed for the high aspect ratio tokamak TRIAM-1M. It is checked that the main features of the lower-hybrid wave dynamics are well described numerically. (A.C.) 81 refs.

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

Science.gov (United States)

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

2013-09-21

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

Gravity induced wave function collapse

Science.gov (United States)

Gasbarri, G.; Toroš, M.; Donadi, S.; Bassi, A.

2017-11-01

Starting from an idea of S. L. Adler [in Quantum Nonlocality and Reality: 50 Years of Bell's Theorem, edited by M. Bell and S. Gao (Cambridge University Press, Cambridge, England 2016)], we develop a novel model of gravity induced spontaneous wave function collapse. The collapse is driven by complex stochastic fluctuations of the spacetime metric. After deriving the fundamental equations, we prove the collapse and amplification mechanism, the two most important features of a consistent collapse model. Under reasonable simplifying assumptions, we constrain the strength ξ of the complex metric fluctuations with available experimental data. We show that ξ ≥10-26 in order for the model to guarantee classicality of macro-objects, and at the same time ξ ≤10-20 in order not to contradict experimental evidence. As a comparison, in the recent discovery of gravitational waves in the frequency range 35 to 250 Hz, the (real) metric fluctuations reach a peak of ξ ˜10-21.

Relativistic plasma dispersion functions

International Nuclear Information System (INIS)

Robinson, P.A.

1986-01-01

The known properties of plasma dispersion functions (PDF's) for waves in weakly relativistic, magnetized, thermal plasmas are reviewed and a large number of new results are presented. The PDF's required for the description of waves with small wave number perpendicular to the magnetic field (Dnestrovskii and Shkarofsky functions) are considered in detail; these functions also arise in certain quantum electrodynamical calculations involving strongly magnetized plasmas. Series, asymptotic series, recursion relations, integral forms, derivatives, differential equations, and approximations for these functions are discussed as are their analytic properties and connections with standard transcendental functions. In addition a more general class of PDF's relevant to waves of arbitrary perpendicular wave number is introduced and a range of properties of these functions are derived

Direct Quantum Dynamics Using Grid-Based Wave Function Propagation and Machine-Learned Potential Energy Surfaces.

Science.gov (United States)

Richings, Gareth W; Habershon, Scott

2017-09-12

We describe a method for performing nuclear quantum dynamics calculations using standard, grid-based algorithms, including the multiconfiguration time-dependent Hartree (MCTDH) method, where the potential energy surface (PES) is calculated "on-the-fly". The method of Gaussian process regression (GPR) is used to construct a global representation of the PES using values of the energy at points distributed in molecular configuration space during the course of the wavepacket propagation. We demonstrate this direct dynamics approach for both an analytical PES function describing 3-dimensional proton transfer dynamics in malonaldehyde and for 2- and 6-dimensional quantum dynamics simulations of proton transfer in salicylaldimine. In the case of salicylaldimine we also perform calculations in which the PES is constructed using Hartree-Fock calculations through an interface to an ab initio electronic structure code. In all cases, the results of the quantum dynamics simulations are in excellent agreement with previous simulations of both systems yet do not require prior fitting of a PES at any stage. Our approach (implemented in a development version of the Quantics package) opens a route to performing accurate quantum dynamics simulations via wave function propagation of many-dimensional molecular systems in a direct and efficient manner.

Nonlinear theory of localized standing waves

OpenAIRE

Denardo, Bruce; Larraza, Andrés; Putterman, Seth; Roberts, Paul

1992-01-01

An investigation of the nonlinear dispersive equations of continuum mechanics reveals localized standing-wave solutions that are domain walls between regions of different wave number. These states can appear even when the dispersion law is a single-valued function of the wave number. In addition, we calculate solutions for kinks in cutoff and noncutoff modes, as well as cutoff breather solitons. Division of Engineering and Geophysics of the Office of Basic Energy Science of U.S. DOE for su...

Efficient Wave Energy Amplification with Wave Reflectors

DEFF Research Database (Denmark)

Kramer, Morten Mejlhede; Frigaard, Peter Bak

2002-01-01

Wave Energy Converters (WEC's) extract wave energy from a limited area, often a single point or line even though the wave energy is generally spread out along the wave crest. By the use of wave reflectors (reflecting walls) the wave energy is effectively focused and increased to approximately 130......-140%. In the paper a procedure for calculating the efficiency and optimizing the geometry of wave reflectors are described, this by use of a 3D boundary element method. The calculations are verified by laboratory experiments and a very good agreement is found. The paper gives estimates of possible power benifit...... for different geometries of the wave reflectors and optimal geometrical design parameters are specified. On this basis inventors of WEC's can evaluate whether a specific WEC possible could benefit from wave reflectors....

Use of JANAF Tables in Equilibrium Calculations and Partition Function Calculations for an Undergraduate Physical Chemistry Course

Science.gov (United States)

Cleary, David A.

2014-01-01

The usefulness of the JANAF tables is demonstrated with specific equilibrium calculations. An emphasis is placed on the nature of standard chemical potential calculations. Also, the use of the JANAF tables for calculating partition functions is examined. In the partition function calculations, the importance of the zero of energy is highlighted.

A single-sided representation for the homogeneous Green's function of a unified scalar wave equation.

Science.gov (United States)

Wapenaar, Kees

2017-06-01

A unified scalar wave equation is formulated, which covers three-dimensional (3D) acoustic waves, 2D horizontally-polarised shear waves, 2D transverse-electric EM waves, 2D transverse-magnetic EM waves, 3D quantum-mechanical waves and 2D flexural waves. The homogeneous Green's function of this wave equation is a combination of the causal Green's function and its time-reversal, such that their singularities at the source position cancel each other. A classical representation expresses this homogeneous Green's function as a closed boundary integral. This representation finds applications in holographic imaging, time-reversed wave propagation and Green's function retrieval by cross correlation. The main drawback of the classical representation in those applications is that it requires access to a closed boundary around the medium of interest, whereas in many practical situations the medium can be accessed from one side only. Therefore, a single-sided representation is derived for the homogeneous Green's function of the unified scalar wave equation. Like the classical representation, this single-sided representation fully accounts for multiple scattering. The single-sided representation has the same applications as the classical representation, but unlike the classical representation it is applicable in situations where the medium of interest is accessible from one side only.

Problems of the orthogonalized plane wave method. 1

International Nuclear Information System (INIS)

Farberovich, O.V.; Kurganskii, S.I.; Domashevskaya, E.P.

1979-01-01

The main problems of the orthogonalized plane wave method are discussed including (a) consideration of core states; (b) effect of overlap of wave functions of external core states upon the band structure; (c) calculation of d-type states. The modified orthogonal plane wave method (MOPW method) of Deegan and Twose is applied in a general form to solve the problems of the usual OPW method. For the first time the influence on the spectrum of the main parameters of the MOPW method is studied systematically by calculating the electronic energy spectrum in the transition metals Nb and V. (author)

Phase velocity of nonlinear plasma waves in the laser beat-wave accelerator

International Nuclear Information System (INIS)

Spence, W.L.

1985-01-01

The suggested plasma-laser accelerator is an attempt to achieve a very high energy gradient by resonantly exciting a longitudinal wave traveling at close to the speed of light in cold plasma by means of the beat-wave generated by the transverse fields in two laser beams. Previous calculations to all orders in v/sub z/ have been done essentially from the laboratory frame point of view and have treated the plasma wave as having sharply defined phase velocity equal to the speed of light. However a high energy particle beam undergoing acceleration sees the plasma wave from a nearly light-like frame of reference and hence is very sensitive to small deviations in its phase velocity. Here the authors introduce a calculational scheme that includes all orders in v/sub z/ and in the plasma density, and additionally takes into account the influence of plasma nonlinearities on the wave's phase velocity. The main assumption is that the laser frequencies are very large compared to the plasma frequency - under which they are able to in essence formally sum up all orders of forward Raman scattering. They find that the nonlinear plasma wave does not have simply a single phase velocity - it is really a superposition of many - but that the beat-wave which drives it is usefully described by a non-local effective phase velocity function

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

Science.gov (United States)

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

2011-12-01

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

Metal-ligand delocalization and spin density in the CuCl{sub 2} and [CuCl{sub 4}]{sup 2−} molecules: Some insights from wave function theory

Energy Technology Data Exchange (ETDEWEB)

Giner, Emmanuel, E-mail: gnrmnl@unife.it; Angeli, Celestino, E-mail: anc@unife.it [Dipartimento di Scienze Chimiche e Famaceutiche, Universita di Ferrara, Via Fossato di Mortara 17, I-44121 Ferrara (Italy)

2015-09-28

The aim of this paper is to unravel the physical phenomena involved in the calculation of the spin density of the CuCl{sub 2} and [CuCl{sub 4}]{sup 2−} systems using wave function methods. Various types of wave functions are used here, both variational and perturbative, to analyse the effects impacting the spin density. It is found that the spin density on the chlorine ligands strongly depends on the mixing between two types of valence bond structures. It is demonstrated that the main difficulties found in most of the previous studies based on wave function methods come from the fact that each valence bond structure requires a different set of molecular orbitals and that using a unique set of molecular orbitals in a variational procedure leads to the removal of one of them from the wave function. Starting from these results, a method to compute the spin density at a reasonable computational cost is proposed.

Fully self-consistent GW calculations for molecules

DEFF Research Database (Denmark)

Rostgaard, Carsten; Jacobsen, Karsten Wedel; Thygesen, Kristian Sommer

2010-01-01

We calculate single-particle excitation energies for a series of 34 molecules using fully self-consistent GW, one-shot G0W0, Hartree-Fock (HF), and hybrid density-functional theory (DFT). All calculations are performed within the projector-augmented wave method using a basis set of Wannier...... functions augmented by numerical atomic orbitals. The GW self-energy is calculated on the real frequency axis including its full frequency dependence and off-diagonal matrix elements. The mean absolute error of the ionization potential (IP) with respect to experiment is found to be 4.4, 2.6, 0.8, 0.4, and 0...

The extended hyperbolic function method and exact solutions of the long-short wave resonance equations

International Nuclear Information System (INIS)

Shang Yadong

2008-01-01

The extended hyperbolic functions method for nonlinear wave equations is presented. Based on this method, we obtain a multiple exact explicit solutions for the nonlinear evolution equations which describe the resonance interaction between the long wave and the short wave. The solutions obtained in this paper include (a) the solitary wave solutions of bell-type for S and L, (b) the solitary wave solutions of kink-type for S and bell-type for L, (c) the solitary wave solutions of a compound of the bell-type and the kink-type for S and L, (d) the singular travelling wave solutions, (e) periodic travelling wave solutions of triangle function types, and solitary wave solutions of rational function types. The variety of structure to the exact solutions of the long-short wave equation is illustrated. The methods presented here can also be used to obtain exact solutions of nonlinear wave equations in n dimensions

Addendum to foundations of multidimensional wave field signal theory: Gaussian source function

Directory of Open Access Journals (Sweden)

Natalie Baddour

2018-02-01

Full Text Available Many important physical phenomena are described by wave or diffusion-wave type equations. Recent work has shown that a transform domain signal description from linear system theory can give meaningful insight to multi-dimensional wave fields. In N. Baddour [AIP Adv. 1, 022120 (2011], certain results were derived that are mathematically useful for the inversion of multi-dimensional Fourier transforms, but more importantly provide useful insight into how source functions are related to the resulting wave field. In this short addendum to that work, it is shown that these results can be applied with a Gaussian source function, which is often useful for modelling various physical phenomena.

Addendum to foundations of multidimensional wave field signal theory: Gaussian source function

Science.gov (United States)

Baddour, Natalie

2018-02-01

Many important physical phenomena are described by wave or diffusion-wave type equations. Recent work has shown that a transform domain signal description from linear system theory can give meaningful insight to multi-dimensional wave fields. In N. Baddour [AIP Adv. 1, 022120 (2011)], certain results were derived that are mathematically useful for the inversion of multi-dimensional Fourier transforms, but more importantly provide useful insight into how source functions are related to the resulting wave field. In this short addendum to that work, it is shown that these results can be applied with a Gaussian source function, which is often useful for modelling various physical phenomena.

Linear Water Waves

Science.gov (United States)

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.'

Variational calculation for the ground state of 12C

International Nuclear Information System (INIS)

Consoni, L.H.A.; Coelho, H.T.; Das, T.K.

1983-01-01

A variational calculation is done for the ground state of a 3α-particle system. Two simple trial wavefunctions are used and results are compared with an exact calculation done by the Hyperspherical Harmonic method. A modifed Ali-Bodmer potential for the α-α interaction is considered for all calculations. It is found that these simple wave functions can be very useful for phenomenological calculations. (Author) [pt

Projection-operator calculations of the lowest e--He resonance

International Nuclear Information System (INIS)

Berk, A.; Bhatia, A.K.; Junker, B.R.; Temkin, A.

1986-01-01

Results for the lowest (Schulz) autodetaching state of He - [1s(2s) 2 ] are reported. The calculation utilizes the full projection-operator formalism as explicitly developed by Temkin and Bhatia [Phys. Rev. A 31, 1259 (1985)]. Eigenvalues, scrE = , are calculated using projection operators Q depending on increasingly elaborate target wave functions going up to a 10-term Hylleraas-form, and a configuration-interaction total wave function Phi of 40 configurations. Results are well converged, but our best value is --0.13 eV above the experimental position at 19.37 eV. We conclude that the shift (Δ) in the Feshbach formalism gives a large contribution (relative to the width) to the position E/sub r/ ( = scrE+Δ). An appendix is devoted to the evaluation of the most complicated type of three-center integral involved in the calculation

Embedding beyond electrostatics-The role of wave function confinement.

Science.gov (United States)

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

2016-09-14

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

Mini wave function for the Universe

International Nuclear Information System (INIS)

Maslanka, K.

1989-01-01

The Friedman radiation filled world model can formally be treated as an oscillator with frequency determined by the cosmological constant and with an external force connected with the space curvature. The wave function for such a universe is constructed. By using Feynman's sum-over-histories method, the initial fundamental indeterminacy in the state of the universe is propagated forward in time. 5 refs. (author)

A combined wave distribution function and stability analysis of Viking particle and low-frequency wave data

International Nuclear Information System (INIS)

Oscarsson, T.E.; Roennmark, K.G.

1990-01-01

In this paper the authors present an investigation of low-frequency waves observed on auroral field lines below the acceleration region by the Swedish satellite Viking. The measured frequency spectra are peaked at half the local proton gyrofrequency, and the waves are observed in close connection with precipitating electrons. In order to obtain information about the distribution of wave energy in wave vector space, they reconstruct the wave distribution function (WDF) from observed spectral densities. They use a new scheme that allows them to reconstruct simultaneously the WDF over a broad frequency band. The method also makes it possible to take into account available particle observations as well as Doppler shifts caused by the relative motion between the plasma and the satellite. The distribution of energy in wave vector space suggested by the reconstructed WDF is found to be consistent with what is expected from a plasma instability driven by the observed precipitating electrons. Furthermore, by using UV images obtained on Viking, they demonstrate that the wave propagation directions indicated by the reconstructed WDFs are consistent with a simple model of the presumed wave source in the electron precipitation region

Quantum chromodynamical calculations of meson wave functions in the light-cone formalism by means of QCD sum rules

International Nuclear Information System (INIS)

Guellenstern, S.

1991-09-01

Using the technique of Cherniak and Zhitnitzky we have calculated the wavefunctions of ρ(770) and Φ(1020) within the framework of QCD sum rules. Whereas the standard approach assumes light-like distances of the quarks (z 2 = 0), we also have taken into account higher order terms in z 2 . Thus, we obtained non-vanishing orbital angular momentum contributions. The first few moments of various invariant functions have been calculated with the help of an especially developed REDUCE program package. In zeroth order (z 2 = 0) our results of the reconstructed wavefunctions agree with those in the literature. However, we got first order contributions in z 2 of an amount of almost 10% of the corresponding zeroth order. (orig.)

Investigation of Ion Acoustic Waves in Collisionless Plasmas

DEFF Research Database (Denmark)

Christoffersen, G. B.; Jensen, Vagn Orla; Michelsen, Poul

1974-01-01

The Green's functions for the linearized ion Vlasov equation with a given boundary value are derived. The propagation properties of ion acoustic waves are calculated by performing convolution integrals over the Green's functions. For Te/Ti less than about 3 it is concluded that the collective...... interaction is very weak and that the propagation properties are determined almost completely by freely streaming ions. The wave damping, being due to phase mixing, is determined by the width of the perturbed distribution function rather than by the slope of the undisturbed distribution function at the phase...

Time domain calculation of connector loads of a very large floating structure

Science.gov (United States)

Gu, Jiayang; Wu, Jie; Qi, Enrong; Guan, Yifeng; Yuan, Yubo

2015-06-01

Loads generated after an air crash, ship collision, and other accidents may destroy very large floating structures (VLFSs) and create additional connector loads. In this study, the combined effects of ship collision and wave loads are considered to establish motion differential equations for a multi-body VLFS. A time domain calculation method is proposed to calculate the connector load of the VLFS in waves. The Longuet-Higgins model is employed to simulate the stochastic wave load. Fluid force and hydrodynamic coefficient are obtained with DNV Sesam software. The motion differential equation is calculated by applying the time domain method when the frequency domain hydrodynamic coefficient is converted into the memory function of the motion differential equation of the time domain. As a result of the combined action of wave and impact loads, high-frequency oscillation is observed in the time history curve of the connector load. At wave directions of 0° and 75°, the regularities of the time history curves of the connector loads in different directions are similar and the connector loads of C1 and C2 in the X direction are the largest. The oscillation load is observed in the connector in the Y direction at a wave direction of 75° and not at 0°. This paper presents a time domain calculation method of connector load to provide a certain reference function for the future development of Chinese VLFS

SCATTERING OF SPIN WAVES BY MAGNETIC DEFECTS

Energy Technology Data Exchange (ETDEWEB)

Callaway, Joseph

1962-12-15

The scattering of spin waves by magnetic point defects is considered using a Green's function method. A partial wave expansion for the scattering amplitude is derived. An expression for the cross section is determined that includes the effect of resonant states. Application is made to the calculation of the thermal conductivity of an insulating ferromagnet. (auth)

Tunable spin waves in diluted magnetic semiconductor nanoribbon

Science.gov (United States)

Lyu, Pin; Zhang, Jun-Yi

2018-01-01

The spin wave excitation spectrum in diluted magnetic semiconductor (DMS) nanoribbons was calculated by taking account of the quantum confinement effect of carriers and spin waves. By introducing the boundary condition for the spin waves, we derived the spin wave dispersion using the path-integral formulation and Green's function method. It was shown that the spin wave excitation spectrum is discrete due to the confinement effect and strongly dependent on the carrier density, the magnetic ion density, and the width of the nanoribbon. When the width of the nanoribbon is beyond the typical nanoscales, the size effect on the excitation energies of the spin waves disappears in our calculation, which is in qualitative agreement with no obvious size effect observed in the as-made nanodevices of (Ga,Mn)As in this size regime. Our results provide a potential way to control the spin waves in the DMS nanoribbon not only by the carrier density and the magnetic ion density but also by the nanostructure geometry.

Potential Functional Embedding Theory at the Correlated Wave Function Level. 2. Error Sources and Performance Tests.

Science.gov (United States)

Cheng, Jin; Yu, Kuang; Libisch, Florian; Dieterich, Johannes M; Carter, Emily A

2017-03-14

Quantum mechanical embedding theories partition a complex system into multiple spatial regions that can use different electronic structure methods within each, to optimize trade-offs between accuracy and cost. The present work incorporates accurate but expensive correlated wave function (CW) methods for a subsystem containing the phenomenon or feature of greatest interest, while self-consistently capturing quantum effects of the surroundings using fast but less accurate density functional theory (DFT) approximations. We recently proposed two embedding methods [for a review, see: Acc. Chem. Res. 2014 , 47 , 2768 ]: density functional embedding theory (DFET) and potential functional embedding theory (PFET). DFET provides a fast but non-self-consistent density-based embedding scheme, whereas PFET offers a more rigorous theoretical framework to perform fully self-consistent, variational CW/DFT calculations [as defined in part 1, CW/DFT means subsystem 1(2) is treated with CW(DFT) methods]. When originally presented, PFET was only tested at the DFT/DFT level of theory as a proof of principle within a planewave (PW) basis. Part 1 of this two-part series demonstrated that PFET can be made to work well with mixed Gaussian type orbital (GTO)/PW bases, as long as optimized GTO bases and consistent electron-ion potentials are employed throughout. Here in part 2 we conduct the first PFET calculations at the CW/DFT level and compare them to DFET and full CW benchmarks. We test the performance of PFET at the CW/DFT level for a variety of types of interactions (hydrogen bonding, metallic, and ionic). By introducing an intermediate CW/DFT embedding scheme denoted DFET/PFET, we show how PFET remedies different types of errors in DFET, serving as a more robust type of embedding theory.