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Sample records for wave function calculations

  1. Calculating scattering matrices by wave function matching

    International Nuclear Information System (INIS)

    Zwierzycki, M.; Khomyakov, P.A.; Starikov, A.A.; Talanana, M.; Xu, P.X.; Karpan, V.M.; Marushchenko, I.; Brocks, G.; Kelly, P.J.; Xia, K.; Turek, I.; Bauer, G.E.W.

    2008-01-01

    The conductance of nanoscale structures can be conveniently related to their scattering properties expressed in terms of transmission and reflection coefficients. Wave function matching (WFM) is a transparent technique for calculating transmission and reflection matrices for any Hamiltonian that can be represented in tight-binding form. A first-principles Kohn-Sham Hamiltonian represented on a localized orbital basis or on a real space grid has such a form. WFM is based upon direct matching of the scattering-region wave function to the Bloch modes of ideal leads used to probe the scattering region. The purpose of this paper is to give a pedagogical introduction to WFM and present some illustrative examples of its use in practice. We briefly discuss WFM for calculating the conductance of atomic wires, using a real space grid implementation. A tight-binding muffin-tin orbital implementation very suitable for studying spin-dependent transport in layered magnetic materials is illustrated by looking at spin-dependent transmission through ideal and disordered interfaces. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  2. Calculation of deuteron wave functions with relativistic interactions

    International Nuclear Information System (INIS)

    Buck, W.W. III.

    1976-01-01

    Deuteron wave functions with a repulsive core are obtained numerically from a fully relativistic wave equation introduced by Gross. The numerical technique enables analytic solutions for classes of interactions composed of the relativistic exchanges of a single pion and a single phenomenological meson, sigma. The pion is chosen to interact as a mixture of pseudoscalar and pseudovector. The amount of mixture is determined by a free mixing parameter, lambda, ranging between 1 (pure pseudoscalar) and (pure pseudovector). Each value of lambda corresponds, then, to a different interaction. Solutions are found for lambda = 1, .9, .8, .6, and 0. The wave functions for each interaction come in a group of four. Of the four wave functions, two are the usual S and D state wave functions, while the remaining two, arising out of the relativistic prescription, are identified as 3 P 1 and 1 P 1 wave functions (P state wave functions). For the interactions solved for, the D state probabilities ranged between 5.1 percent and 6.3 percent, while the total P state probabilities ranged between 0.7 percent and 2.7 percent. The method of obtaining solutions was to adjust the sigma meson parameters to give the correct binding energy and a good quadrupole moment. All wave functions obtained are applied to relativistic N-d scattering in the backward direction where the effect of the P states is quite measurable

  3. Theoretical calculation of shakeup intensities using Xa--SW wave functions

    International Nuclear Information System (INIS)

    Tse, J.S.; Loubriel, G.

    1981-01-01

    The ground and 1s core hole state molecular wave functions of CH 4 , NH 3 , H 2 O, and HF obtained from Xa--SW calculations using the touching spheres (TS) and overlapping spheres (OS) approximations are used to calculate the intensity of shakeup satellites observed in their ls core level photoelectron spectra. The sudden approximation was assumed in the calculation. In case of TS Xa--SW wave functions, the one electron overlap integral inside the intersphere was calculated via Green's theorem. For OS Xa--SW wave functions, the integration over the awkwardly shaped intersphere region was circumvented by distributing the intersphere charge into the atomic spheres according to the charge partition scheme suggested by Case and Karplus. Our results show that there are no significant differences between the shakeup energies calculated from the TS and OS approximations. However, shakeup intensities calculated from TS Xa--SW wave functions are more reliable and in better numerical agreement with experiment

  4. Approximated calculation of the vacuum wave function and vacuum energy of the LGT with RPA method

    International Nuclear Information System (INIS)

    Hui Ping

    2004-01-01

    The coupled cluster method is improved with the random phase approximation (RPA) to calculate vacuum wave function and vacuum energy of 2 + 1 - D SU(2) lattice gauge theory. In this calculating, the trial wave function composes of single-hollow graphs. The calculated results of vacuum wave functions show very good scaling behaviors at weak coupling region l/g 2 >1.2 from the third order to the sixth order, and the vacuum energy obtained with RPA method is lower than the vacuum energy obtained without RPA method, which means that this method is a more efficient one

  5. Ab initio calculation atomics ground state wave function for interactions Ion- Atom

    International Nuclear Information System (INIS)

    Shojaee, F.; Bolori zadeh, M. A.

    2007-01-01

    Ab initio calculation atomics ground state wave function for interactions Ion- Atom Atomic wave function expressed in a Slater - type basis obtained within Roothaan- Hartree - Fock for the ground state of the atoms He through B. The total energy is given for each atom.

  6. ORBITALES. A program for the calculation of wave functions with an analytical central potential

    International Nuclear Information System (INIS)

    Yunta Carretero; Rodriguez Mayquez, E.

    1974-01-01

    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

  7. Analytic calculations of trial wave functions of the fractional quantum Hall effect on the sphere

    Energy Technology Data Exchange (ETDEWEB)

    Souza Batista, C.L. de [Centro Brasileiro de Pesquisas Fisicas (CBPF), Rio de Janeiro, RJ (Brazil); Dingping Li [Perugia Univ. (Italy). Dipt. di Fisica

    1996-07-01

    We present a framework for the analytic calculations of the hierarchical wave functions and the composite fermion wave functions in the fractional quantum Hall effect on the sphere by using projective coordinates. Then we calculate the overlaps between these two wave functions at various fillings and small numbers of electrons. We find that the overlaps are most equal to one. This gives a further evidence that two theories of the fractional quantum Hall effect, the hierarchical theory, are physically equivalent. (author). 31 refs., 2 tabs.

  8. Wave resistance calculation method combining Green functions based on Rankine and Kelvin source

    Directory of Open Access Journals (Sweden)

    LI Jingyu

    2017-12-01

    Full Text Available [Ojectives] At present, the Boundary Element Method(BEM of wave-making resistance mostly uses a model in which the velocity distribution near the hull is solved first, and the pressure integral is then calculated using the Bernoulli equation. However,the process of this model of wave-making resistance is complex and has low accuracy.[Methods] To address this problem, the present paper deduces a compound method for the quick calculation of ship wave resistance using the Rankine source Green function to solve the hull surface's source density, and combining the Lagally theorem concerning source point force calculation based on the Kelvin source Green function so as to solve the wave resistance. A case for the Wigley model is given.[Results] The results show that in contrast to the thin ship method of the linear wave resistance theorem, this method has higher precision, and in contrast to the method which completely uses the Kelvin source Green function, this method has better computational efficiency.[Conclusions] In general, the algorithm in this paper provides a compromise between precision and efficiency in wave-making resistance calculation.

  9. Calculation of the nucleon structure function from the nucleon wave function

    Science.gov (United States)

    Hussar, Paul E.

    1993-01-01

    Harmonic oscillator wave functions have played an historically important role in our understanding of the structure of the nucleon, most notably by providing insight into the mass spectra of the low-lying states. High energy scattering experiments are known to give us a picture of the nucleon wave function at high-momentum transfer and in a frame in which the nucleon is traveling fast. A simple model that crosses the twin bridges of momentum scale and Lorentz frame that separate the pictures of the nucleon wave function provided by the deep inelastic scattering data and by the oscillator model is presented.

  10. 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

  11. Relativistic many-body perturbation-theory calculations based on Dirac-Fock-Breit wave functions

    International Nuclear Information System (INIS)

    Ishikawa, Y.; Quiney, H.M.

    1993-01-01

    A relativistic many-body perturbation theory based on the Dirac-Fock-Breit wave functions has been developed and implemented by employing analytic basis sets of Gaussian-type functions. The instantaneous Coulomb and low-frequency Breit interactions are treated using a unified formalism in both the construction of the Dirac-Fock-Breit self-consistent-field atomic potential and in the evaluation of many-body perturbation-theory diagrams. The relativistic many-body perturbation-theory calculations have been performed on the helium atom and ions of the helium isoelectronic sequence up to Z=50. The contribution of the low-frequency Breit interaction to the relativistic correlation energy is examined for the helium isoelectronic sequence

  12. 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.

  13. 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

  14. 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

  15. 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

  16. 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

  17. Molecular wave function and effective adiabatic potentials calculated by extended multi-configuration time-dependent Hartree-Fock method

    Energy Technology Data Exchange (ETDEWEB)

    Kato, Tsuyoshi; Ide, Yoshihiro; Yamanouchi, Kaoru [Department of Chemistry, School of Science, The University of Tokyo, 7-3-1, Hongo Bunkyo-ku, Tokyo, 113-0033 (Japan)

    2015-12-31

    We first calculate the ground-state molecular wave function of 1D model H{sub 2} molecule by solving the coupled equations of motion formulated in the extended multi-configuration time-dependent Hartree-Fock (MCTDHF) method by the imaginary time propagation. From the comparisons with the results obtained by the Born-Huang (BH) expansion method as well as with the exact wave function, we observe that the memory size required in the extended MCTDHF method is about two orders of magnitude smaller than in the BH expansion method to achieve the same accuracy for the total energy. Second, in order to provide a theoretical means to understand dynamical behavior of the wave function, we propose to define effective adiabatic potential functions and compare them with the conventional adiabatic electronic potentials, although the notion of the adiabatic potentials is not used in the extended MCTDHF approach. From the comparison, we conclude that by calculating the effective potentials we may be able to predict the energy differences among electronic states even for a time-dependent system, e.g., time-dependent excitation energies, which would be difficult to be estimated within the BH expansion approach.

  18. 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

  19. Comparison of the projector augmented-wave, pseudopotential, and linearized augmented-plane-wave formalisms for density-functional calculations of solids

    International Nuclear Information System (INIS)

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

    1997-01-01

    The projector augmented-wave (PAW) method was developed by Bloechl as a method to accurately and efficiently calculate the electronic structure of materials within the framework of density-functional theory. It contains the numerical advantages of pseudopotential calculations while retaining the physics of all-electron calculations, including the correct nodal behavior of the valence-electron wave functions and the ability to include upper core states in addition to valence states in the self-consistent iterations. It uses many of the same ideas developed by Vanderbilt in his open-quotes soft pseudopotentialclose quotes formalism and in earlier work by Bloechl in his open-quotes generalized separable potentials,close quotes and has been successfully demonstrated for several interesting materials. We have developed a version of the PAW formalism for general use in structural and dynamical studies of materials. In the present paper, we investigate the accuracy of this implementation in comparison with corresponding results obtained using pseudopotential and linearized augmented-plane-wave (LAPW) codes. We present results of calculations for the cohesive energy, equilibrium lattice constant, and bulk modulus for several representative covalent, ionic, and metallic materials including diamond, silicon, SiC, CaF 2 , fcc Ca, and bcc V. With the exception of CaF 2 , for which core-electron polarization effects are important, the structural properties of these materials are represented equally well by the PAW, LAPW, and pseudopotential formalisms. copyright 1997 The American Physical Society

  20. 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

  1. 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.

  2. Benchmark calculations with correlated molecular wave functions. VII. Binding energy and structure of the HF dimer

    International Nuclear Information System (INIS)

    Peterson, K.A.; Dunning, T.H. Jr.

    1995-01-01

    The hydrogen bond energy and geometry of the HF dimer have been investigated using the series of correlation consistent basis sets from aug-cc-pVDZ to aug-cc-pVQZ and several theoretical methods including Moller--Plesset perturbation and coupled cluster theories. Estimates of the complete basis set (CBS) limit have been derived for the binding energy of (HF) 2 at each level of theory by utilizing the regular convergence characteristics of the correlation consistent basis sets. CBS limit hydrogen bond energies of 3.72, 4.53, 4.55, and 4.60 kcal/mol are estimated at the SCF, MP2, MP4, and CCSD(T) levels of theory, respectively. CBS limits for the intermolecular F--F distance are estimated to be 2.82, 2.74, 2.73, and 2.73 A, respectively, for the same correlation methods. The effects of basis set superposition error (BSSE) on both the binding energies and structures have also been investigated for each basis set using the standard function counterpoise (CP) method. While BSSE has a negligible effect on the intramolecular geometries, the CP-corrected F--F distance and binding energy differ significantly from the uncorrected values for the aug-cc-pVDZ basis set; these differences decrease regularly with increasing basis set size, yielding the same limits in the CBS limit. Best estimates for the equilibrium properties of the HF dimer from CCSD(T) calculations are D e =4.60 kcal/mol, R FF =2.73 A, r 1 =0.922 A, r 2 =0.920 A, Θ 1 =7 degree, and Θ 2 =111 degree

  3. 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)

  4. 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...

  5. Evolution of the pion wave function in the scalar /phi/63 model: two-loop calculation

    International Nuclear Information System (INIS)

    Mikhailov, S.V.; Radyushkin, A.V.

    1986-01-01

    The authors study the structure of the contributions that violate the multiplicative renormalizability of the conformal operators in the model based on the /phi/ 6 3 theory in space-time of six dimensions. This theory has a number of features in common with QCD in four dimensions. The basic propositions are presented and the key elements of the calculation are demonstrated. The connection between the kernels for exclusive and inclusive processes are discused and the structure of the two-loop evolution kernel V(x,y) and the solution of the evolution equation are discussed. Main conclusions are formulated and the results of the calculations for concrete diagrams are deferred to in Appendix A. Formulas for the transition from the exclusive to the inclusive kernels are presented in Appendix B

  6. Calculations of relativistic effects in atoms and molecules from the Schroedinger wave function

    International Nuclear Information System (INIS)

    Detrich, J.H.; Roothaan, C.C.J.

    1981-01-01

    The traditional method for dealing with relativistic effects in atoms and molecules consists of a somewhat heuristic combination of quantum electrodynamics and a many-electron quantum mechanics generalized from the one-electron Dirac theory. On the whole, results calculated from this theory agree with experimental data. Nevertheless, the theory is by no means entirely satisfactory; in its development, certain ambiguities and divergencies must be resolved by somewhat arbitrary and/or questionable means. This paper illuminates - and sidesteps - some of the more questionable aspects of the traditional method, by reformulating electromagnetic interactions between particles in a different way

  7. Calculation of wave resistance by using Kochin function in the Rankine source method; Rankinsosuho ni okeru kochin kansu wo mochiita zoha teiko keisan

    Energy Technology Data Exchange (ETDEWEB)

    Yasukawa, H [Mitsubishi Heavy Industries, Ltd., Tokyo (Japan)

    1997-10-01

    In order to avoid negative wave resistance (which is physically incomprehensible) generated in calculating wave resistance by using the Rankine source method, a proposal was made on a wave resistance calculation method using the Kochin function which describes behavior of speed potential in regions far apart from a hull. The Baba`s condition was used as a free surface condition for the speed potential which expresses wave motions around a hull. This has allowed a new Kochin function which uses as unknown the speed potential on the hull surface and the free surface near the hull to be defined and combined with the Rankine source method. A comparison was made between the calculated values for wave resistance, hull subsidence and trim change of an ore transporting vessel (SR107 type of ship) in a fully loaded condition and the result of water tank tests. The wave resistance values derived from pressure integration have all become negative when the Froude number is from 0.1 to 0.2, while no negative resistance has appeared in the calculations by using the Kochin function, but the result has agreed with that of the water tank tests. Accuracy of the calculations at low speeds was improved. The trim change in the calculations was slightly smaller than that in the water tank tests. The subsidence showed a good agreement. 7 refs., 1 fig.

  8. 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.

  9. 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)

  10. 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...

  11. 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

  12. Wigner functions of s waves

    International Nuclear Information System (INIS)

    Dahl, J. P.; Varro, S.; Wolf, A.; Schleich, W. P.

    2007-01-01

    We derive explicit expressions for the Wigner function of wave functions in D dimensions which depend on the hyperradius--that is, of s waves. They are based either on the position or the momentum representation of the s wave. The corresponding Wigner function depends on three variables: the absolute value of the D-dimensional position and momentum vectors and the angle between them. We illustrate these expressions by calculating and discussing the Wigner functions of an elementary s wave and the energy eigenfunction of a free particle

  13. Wigner functions of s waves

    DEFF Research Database (Denmark)

    Dahl, Jens Peder; Varro, S.; Wolf, A.

    2007-01-01

    We derive explicit expressions for the Wigner function of wave functions in D dimensions which depend on the hyperradius-that is, of s waves. They are based either on the position or the momentum representation of the s wave. The corresponding Wigner function depends on three variables......: the absolute value of the D-dimensional position and momentum vectors and the angle between them. We illustrate these expressions by calculating and discussing the Wigner functions of an elementary s wave and the energy eigenfunction of a free particle....

  14. 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

  15. 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

  16. 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)

  17. 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.

  18. 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.

  19. 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.)

  20. 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

  1. 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

  2. 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

  3. 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.

  4. 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

  5. A simple and realistic triton wave function

    International Nuclear Information System (INIS)

    Lomnitz-Adler, J.; Pandharipande, V.R.

    1980-01-01

    We propose a simple triton wave function that consists of a product of three correlation operators operating on a three-body spin-isospin state. This wave function is formally similar to that used in the recent variational theories of nuclear matter, the main difference being in the long-range behavior of the correlation operators. Variational calculations are carried out with the Reid potential, using this wave function in the so-called 'symmetrized product' and 'independent pair' forms. The triton energy and density distributions obtained with the symmetrized product wave function agree with those obtained in Faddeev and other variational calculations using harmonic oscillator states. The proposed wave function and calculational methods can be easily generalized to treat the four-nucleon α-particle. (orig.)

  6. 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

  7. 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)

  8. 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)

  9. 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.

  10. Full-wave calculation of fast-wave current drive in tokamaks including kparallel upshifts

    International Nuclear Information System (INIS)

    Jaeger, E.F.; Batchelor, D.B.

    1991-01-01

    Numerical calculations of fast-wave current drive (FWCD) efficiency have generally been of two types: ray tracing or global wave calculations. Ray tracing shows that the projection of the wave number (k parallel) along the magnetic field can vary greatly over a ray trajectory, particularly when the launch point is above or below the equatorial plane. As the wave penetrates toward the center of the plasma, k parallel increases, causing a decrease in the parallel phase speed and a corresponding decrease in the current drive efficiency, γ. But the assumptions of geometrical optics, namely short wavelength and strong single-pass absorption, are not greatly applicable in FWCD scenarios. Eigenmode structure, which is ignored in ray tracing, can play an important role in determining electric field strength and Landau damping rates. In such cases, a full-wave or global solution for the wave fields is desirable. In full-wave calculations such as ORION k parallel appear as a differential operator (rvec B·∇) in the argument of the plasma dispersion function. Since this leads to a differential system of infinite order, such codes of necessity assume k parallel ∼ k var-phi = const, where k var-phi is the toroidal wave number. Thus, it is not possible to correctly include effects of the poloidal magnetic field on k parallel. The problem can be alleviated by expressing the electric field as a superposition of poloidal modes, in which case k parallel is purely algebraic. This paper describes a new full-wave calculation, Poloidal Ion Cyclotron Expansion Solution, which uses poloidal and toroidal mode expansions to solve the wave equation in general flux coordinates. The calculation includes a full solution for E parallel and uses a reduced-order form of the plasma conductivity tensor to eliminate numerical problems associated with resolution of the very short wavelength ion Bernstein wave

  11. 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.

  12. Improved Wave-vessel Transfer Functions by Uncertainty Modelling

    DEFF Research Database (Denmark)

    Nielsen, Ulrik Dam; Fønss Bach, Kasper; Iseki, Toshio

    2016-01-01

    This paper deals with uncertainty modelling of wave-vessel transfer functions used to calculate or predict wave-induced responses of a ship in a seaway. Although transfer functions, in theory, can be calculated to exactly reflect the behaviour of the ship when exposed to waves, uncertainty in inp...

  13. 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.)

  14. 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

  15. 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

  16. 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.

  17. 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)

  18. 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)

  19. 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.)

  20. 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

  1. Benchmark density functional theory calculations for nanoscale conductance

    DEFF Research Database (Denmark)

    Strange, Mikkel; Bækgaard, Iben Sig Buur; Thygesen, Kristian Sommer

    2008-01-01

    We present a set of benchmark calculations for the Kohn-Sham elastic transmission function of five representative single-molecule junctions. The transmission functions are calculated using two different density functional theory methods, namely an ultrasoft pseudopotential plane-wave code...

  2. 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.

  3. 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...

  4. 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

  5. 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

  6. 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.

  7. 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.

  8. 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...

  9. 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.

  10. 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.

  11. 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

  12. Calculation of the electron wave function in a graded-channel double-heterojunction modulation-doped field-effect transistor

    Science.gov (United States)

    Mui, D. S. L.; Patil, M. B.; Morkoc, H.

    1989-01-01

    Three double-heterojunction modulation-doped field-effect transistor structures with different channel composition are investigated theoretically. All of these transistors have an In(x)Ga(1-x)As channel sandwiched between two doped Al(0.3)Ga(0.7)As barriers with undoped spacer layers. In one of the structures, x varies from 0 from either heterojunction to 0.15 at the center of the channel quadratically; in the other two, constant values of x of 0 and 0.15 are used. The Poisson and Schroedinger equations are solved self-consistently for the electron wave function in all three cases. The results showed that the two-dimensional electron gas (2DEG) concentration in the channel of the quadratically graded structure is higher than the x = 0 one and slightly lower than the x = 0.15 one, and the mean distance of the 2DEG is closer to the center of the channel for this transistor than the other two. These two effects have important implications on the electron mobility in the channel.

  13. 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.

  14. 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.)

  15. 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)

  16. 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

  17. 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)

  18. 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.

  19. 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)

  20. 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.)

  1. 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

  2. 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.

  3. 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

  4. 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

  5. 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.

  6. Benchmark calculations with correlated molecular wave functions. VI. Second row A2 and first row/second row AB diatomic molecules

    International Nuclear Information System (INIS)

    Woon, D.E.; Dunning, T.H. Jr.

    1994-01-01

    Benchmark calculations employing the correlation consistent basis sets of Dunning and co-workers are reported for the following diatomic species: Al 2 , Si 2 , P 2 , S 2 , Cl 2 , SiS, PS, PN, PO, and SO. Internally contracted multireference configuration interaction (CMRCI) calculations (correlating valence electrons only) have been performed for each species. For Cl 2 , P 2 , and PN, calculations have also been carried out using Moller--Plesset perturbation theory (MP2, MP3, MP4) and the singles and doubles coupled-cluster method with and without perturbative triples [CCSD, CCSD(T)]. Spectroscopic constants and dissociation energies are reported for the ground state of each species. In addition, the low-lying excited states of Al 2 and Si 2 have been investigated. Estimated complete basis set (CBS) limits for the dissociation energies, D e , and other spectroscopic constants are obtained from simple exponential extrapolations of the computed quantities. At the CBS limit the root-mean-square (rms) error in D e for the CMRCI calculations, the intrinsic error, on the ten species considered here is 3.9 kcal/mol; for r e the rms intrinsic error is 0.009 A, and for ω e it is 5.1 cm -1

  7. 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.

  8. 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

  9. Ab initio calculation of a global potential, vibrational energies, and wave functions for HCN/HNC, and a simulation of the (A-tilde)-(X-tilde) emission spectrum

    Science.gov (United States)

    Bowman, Joel M.; Gazdy, Bela; Bentley, Joseph A.; Lee, Timothy J.; Dateo, Christopher E.

    1993-01-01

    A potential energy surface for the HCN/HNC system which is a fit to extensive, high-quality ab initio, coupled-cluster calculations is presented. All HCN and HNC states with energies below the energy of the first delocalized state are reported and characterized. Vibrational transition energies are compared with all available experimental data on HCN and HNC, including high CH-overtone states up to 23,063/cm. A simulation of the (A-tilde)-(X-tilde) stimulated emission pumping (SEP) spectrum is also reported, and the results are compared to experiment. Franck-Condon factors are reported for odd bending states of HCN, with one quantum of vibrational angular momentum, in order to compare with the recent assignment by Jonas et al. (1992), on the basis of axis-switching arguments of a number of previously unassigned states in the SEP spectrum.

  10. 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)

  11. 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)

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

    Energy Technology Data Exchange (ETDEWEB)

    Moosavi Nejad, S.M. [Yazd University, Faculty of Physics (Iran, Islamic Republic of); Institute for Research in Fundamental Sciences (IPM), School of Particles and Accelerators, Tehran (Iran, Islamic Republic of)

    2016-05-15

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

  13. 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.

  14. 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)

  15. 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

  16. 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...

  17. 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)

  18. 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)

  19. 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.

  20. 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.

  1. 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

  2. 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.

  3. 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.

  4. 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)

  5. 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...

  6. 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.

  7. 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...

  8. 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

  9. 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

  10. 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

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

    Science.gov (United States)

    Simsic, P. L.

    1974-01-01

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

  12. 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

  13. 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.

  14. 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

  15. 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.

  16. 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

  17. 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…

  18. 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

  19. 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

  20. 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

  1. 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

  2. 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.

  3. 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.

  4. 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

  5. Distributed Function Calculation over Noisy Networks

    Directory of Open Access Journals (Sweden)

    Zhidun Zeng

    2016-01-01

    Full Text Available Considering any connected network with unknown initial states for all nodes, the nearest-neighbor rule is utilized for each node to update its own state at every discrete-time step. Distributed function calculation problem is defined for one node to compute some function of the initial values of all the nodes based on its own observations. In this paper, taking into account uncertainties in the network and observations, an algorithm is proposed to compute and explicitly characterize the value of the function in question when the number of successive observations is large enough. While the number of successive observations is not large enough, we provide an approach to obtain the tightest possible bounds on such function by using linear programing optimization techniques. Simulations are provided to demonstrate the theoretical results.

  6. Nodewise analytical calculation of the transfer function

    International Nuclear Information System (INIS)

    Makai, Mihaly

    1994-01-01

    The space dependence of neutron noise has so far been mostly investigated in homogeneous core models. Application of core diagnostic methods to locate a malfunction requires however that the transfer function be calculated for real, inhomogeneous cores. A code suitable for such purpose must be able to handle complex arithmetic and delta-function source. Further requirements are analytical dependence in one spatial variable and fast execution. The present work describes the TIDE program written to fulfil the above requirements. The core is subdivided into homogeneous, square assemblies. An analytical solution is given, which is a generalisation of the inhomogeneous response matrix method. (author)

  7. 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

  8. 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

  9. 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.

  10. 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

  11. Analytic moment method calculations of the drift wave spectrum

    International Nuclear Information System (INIS)

    Thayer, D.R.; Molvig, K.

    1985-11-01

    A derivation and approximate solution of renormalized mode coupling equations describing the turbulent drift wave spectrum is presented. Arguments are given which indicate that a weak turbulence formulation of the spectrum equations fails for a system with negative dissipation. The inadequacy of the weak turbulence theory is circumvented by utilizing a renormalized formation. An analytic moment method is developed to approximate the solution of the nonlinear spectrum integral equations. The solution method employs trial functions to reduce the integral equations to algebraic equations in basic parameters describing the spectrum. An approximate solution of the spectrum equations is first obtained for a mode dissipation with known solution, and second for an electron dissipation in the NSA

  12. Wigner functions for evanescent waves.

    Science.gov (United States)

    Petruccelli, Jonathan C; Tian, Lei; Oh, Se Baek; Barbastathis, George

    2012-09-01

    We propose phase space distributions, based on an extension of the Wigner distribution function, to describe fields of any state of coherence that contain evanescent components emitted into a half-space. The evanescent components of the field are described in an optical phase space of spatial position and complex-valued angle. Behavior of these distributions upon propagation is also considered, where the rapid decay of the evanescent components is associated with the exponential decay of the associated phase space distributions. To demonstrate the structure and behavior of these distributions, we consider the fields generated from total internal reflection of a Gaussian Schell-model beam at a planar interface.

  13. 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.)

  14. 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

  15. 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.)

  16. The puzzling entanglement of Schroedinger's wave function

    International Nuclear Information System (INIS)

    Ghirardi, G.C.; Rimini, A.; Weber, T.

    1987-05-01

    A brief review of the conceptual difficulties met by the quantum formalism is presented. The main attempts to overcome these difficulties are considered and their limitations are pointed out. A recent proposal based on the assumption of the occurrence of a specific type of wave function collapse is discussed and its consequences for the above-mentioned problems are analyzed. (author). 28 refs

  17. 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

  18. 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.

  19. 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.)

  20. 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.)

  1. 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

  2. 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

  3. 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

  4. 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.

  5. 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.

  6. 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

  7. 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

  8. 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....

  9. 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

  10. 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.

  11. 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.)

  12. 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 ...

  13. 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....

  14. 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

  15. 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.

  16. 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

  17. 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)

  18. Cranked cluster wave function for molecular states

    International Nuclear Information System (INIS)

    Horiuchi, Hisashi; Yabana, Kazuhiro; Wada, Takahiro.

    1986-01-01

    Construction of the cranked cluster wave function is discussed by focussing on three problems; the self-consistency between the potential and the density distribution, the properties of the rotational angular frequency which is strongly influenced by the inter-cluster Pauli principle and by the parity projection, and the spin alignment along the rotation axis with the resulting structure-change of the molecular state. (author)

  19. 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.

  20. 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.

  1. 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

  2. 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

  3. 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

  4. 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)

  5. 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)

  6. 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.

  7. 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

  8. 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.)

  9. CALCULATION OF SHOCK-WAVE PULSE EFFECT ON OUTSTRETCHED SPINE

    Directory of Open Access Journals (Sweden)

    G. A. Esman

    2011-01-01

    Full Text Available Combined effects of a shock-wave pulse method and mechanotherapy on a spine is considered as an alternative to conservative and operative methods.Methodology for spinal disease treatment while applying a shock-wave therapy is characterized by the following specific features. Firstly, it is necessary to limit a penetration depth of shock pulses in a biological object in order to exclude damage to a spinal cord. Secondly, it is necessary to limit an energy flux density:Imax≤ 0,280 J∕m2and  pressure in focus:PFmax≤ 0,040 MPа,in order to exclude traumatizing of spinal tissue and only stimulate blood  circulation and metabolic processes in them.Where an acceptable value of the force acting on the inter-vertebral disc while a shock wave is passing is determined by the following formula: F max = PFmaxS = PFmax πr02 = 0,040 ∙106 ∙3,14 ∙(8∙10-32 = 9 N, where r0 – a focal spot radius, mm.Mechanotherapy is applied in combination with the shock-wave therapy and it presupposes the following: an outstretching force acts created in a longitudinal direction of the spine and it is directed across a vertebral column, whose value usually ranges from 50 to 500 N.   

  10. 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.

  11. La résistance de vague des carènes. Calcul de la fonction de Green par intégration numérique et par une méthode asymptotique. 1° Partie Hull Resistance to Wave? Computing the Green Function by Numerical Integration and by an Asymptotic Method. Part One

    Directory of Open Access Journals (Sweden)

    Carou A.

    2006-11-01

    Full Text Available Le calcul de la résistance de vague d'une carène par éléments finis concentrés sur un ouvert borné nécessite la connaissance de la fonction de Green du problème à grande distance. Cette fonction est très difficile à calculer numériquement. On justifie dans ce travail une méthode asymptotique rapide, remplaçant avantageusement l'intégration numérique. Computing wave resistance -by finite elements concentrated on a bounded open set requires the prior knowledge of the Green function of the problem at a great distance. Computing this function is numerically very difficult. A fast asymptotic method is iustified in this article, and it can be used ta advantage as a replacemenf for numerical integration.

  12. 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

  13. 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

  14. 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.

  15. 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...

  16. 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)

  17. 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...

  18. 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

  19. 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.)

  20. 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

  1. 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

  2. Efficient pseudospectral methods for density functional calculations

    International Nuclear Information System (INIS)

    Murphy, R. B.; Cao, Y.; Beachy, M. D.; Ringnalda, M. N.; Friesner, R. A.

    2000-01-01

    Novel improvements of the pseudospectral method for assembling the Coulomb operator are discussed. These improvements consist of a fast atom centered multipole method and a variation of the Head-Gordan J-engine analytic integral evaluation. The details of the methodology are discussed and performance evaluations presented for larger molecules within the context of DFT energy and gradient calculations. (c) 2000 American Institute of Physics

  3. 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)

  4. Theoretical calculation of sawtooth wave buncher with high voltage

    International Nuclear Information System (INIS)

    Sun Liepeng; Xu Zhe; Shi Aimin; Feng Yong; Jin Peng; Lan Tao; Gao Yihai; Zhao Hongwei

    2010-01-01

    The method which builds a buncher with non-resonant cavity through the direct production of sawtooth wave has already been applied commonly to accelerator technologies all over the world. Recently, with the rapid development of electronic and mechanical manufacture technology during the last few decades, it leads to develop a sawtooth buncher easily, furthermore, it can improve match efficiency and operation stability in HIRFL at IMP. It has been concluded that the design can be applied to more sophisticated specification according to this method and the measurement of building higher voltage buncher is feasible. At last, we complement critical points involved implementation of this project and makes it work efficiently because of the highest demand and more rigorous installation limitation of this new buncher throughout the world. (authors)

  5. Intercellular Ca2+ Waves: Mechanisms and Function

    Science.gov (United States)

    Sanderson, Michael J.

    2012-01-01

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

  6. An exponential multireference wave-function Ansatz

    International Nuclear Information System (INIS)

    Hanrath, Michael

    2005-01-01

    An exponential multireference wave-function Ansatz is formulated. In accordance with the state universal coupled-cluster Ansatz of Jeziorski and Monkhorst [Phys. Rev. A 24, 1668 (1981)] the approach uses a reference specific cluster operator. In order to achieve state selectiveness the excitation- and reference-related amplitude indexing of the state universal Ansatz is replaced by an indexing which is based on excited determinants. There is no reference determinant playing a particular role. The approach is size consistent, coincides with traditional single-reference coupled cluster if applied to a single-reference, and converges to full configuration interaction with an increasing cluster operator excitation level. Initial applications on BeH 2 , CH 2 , Li 2 , and nH 2 are reported

  7. String wave function across a Kasner singularity

    International Nuclear Information System (INIS)

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

    2010-01-01

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

  8. 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

  9. Computer network defense through radial wave functions

    Science.gov (United States)

    Malloy, Ian J.

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

  10. Discontinuous approximate molecular electronic wave-functions

    International Nuclear Information System (INIS)

    Stuebing, E.W.; Weare, J.H.; Parr, R.G.

    1977-01-01

    Following Kohn, Schlosser and Marcus and Weare and Parr an energy functional is defined for a molecular problem which is stationary in the neighborhood of the exact solution and permits the use of trial functions that are discontinuous. The functional differs from the functional of the standard Rayleigh--Ritz method in the replacement of the usual kinetic energy operators circumflex T(μ) with operators circumflex T'(μ) = circumflex T(μ) + circumflex I(μ) generates contributions from surfaces of nonsmooth behavior. If one uses the nabla PSI . nabla PSI way of writing the usual kinetic energy contributions, one must add surface integrals of the product of the average of nabla PSI and the change of PSI across surfaces of discontinuity. Various calculations are carried out for the hydrogen molecule-ion and the hydrogen molecule. It is shown that ab initio calculations on molecules can be carried out quite generally with a basis of atomic orbitals exactly obeying the zero-differential overlap (ZDO) condition, and a firm basis is thereby provided for theories of molecular electronic structure invoking the ZDO aoproximation. It is demonstrated that a valence bond theory employing orbitals exactly obeying ZDO can provide an adequate account of chemical bonding, and several suggestions are made regarding molecular orbital methods

  11. 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

  12. convergent methods for calculating thermodynamic Green functions

    OpenAIRE

    Bowen, S. P.; Williams, C. D.; Mancini, J. D.

    1984-01-01

    A convergent method of approximating thermodynamic Green functions is outlined briefly. The method constructs a sequence of approximants which converges independently of the strength of the Hamiltonian's coupling constants. Two new concepts associated with the approximants are introduced: the resolving power of the approximation, and conditional creation (annihilation) operators. These ideas are illustrated on an exactly soluble model and a numerical example. A convergent expression for the s...

  13. 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....

  14. 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

  15. 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

  16. 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)

  17. 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.)

  18. 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.

  19. 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)

  20. 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.

  1. 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.

  2. 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

  3. 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.

  4. 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

  5. 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....

  6. 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.)

  7. 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.

  8. Elementary function calculation programs for the central processor-6

    International Nuclear Information System (INIS)

    Dobrolyubov, L.V.; Ovcharenko, G.A.; Potapova, V.A.

    1976-01-01

    Subprograms of elementary functions calculations are given for the central processor (CP AS-6). A procedure is described to obtain calculated formulae which represent the elementary functions as a polynomial. Standard programs for random numbers are considered. All the programs described are based upon the algorithms of respective programs for BESM computer

  9. Improved density functional calculations for atoms, molecules and surfaces

    International Nuclear Information System (INIS)

    Fricke, B.; Anton, J.; Fritzsche, S.; Sarpe-Tudoran, C.

    2005-01-01

    The non-collinear and collinear descriptions within relativistic density functional theory is described. We present results of both non-collinear and collinear calculations for atoms, diatomic molecules, and some surface simulations. We find that the accuracy of our density functional calculations for the smaller systems is comparable to good quantum chemical calculations, and thus this method provides a sound basis for larger systems where no such comparison is possible. (author)

  10. 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)

  11. 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...

  12. 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.

  13. 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.

  14. 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 ...

  15. 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.

  16. 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

  17. 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.

  18. 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

  19. 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.

  20. 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...

  1. A New Thermodynamic Calculation Method for Binary Alloys: Part I: Statistical Calculation of Excess Functions

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    The improved form of calculation formula for the activities of the components in binary liquids and solid alloys has been derived based on the free volume theory considering excess entropy and Miedema's model for calculating the formation heat of binary alloys. A calculation method of excess thermodynamic functions for binary alloys, the formulas of integral molar excess properties and partial molar excess properties for solid ordered or disordered binary alloys have been developed. The calculated results are in good agreement with the experimental values.

  2. 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....

  3. 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)

  4. 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

  5. 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

  6. 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

  7. Calculation of Monte Carlo importance functions for use in nuclear-well logging calculations

    International Nuclear Information System (INIS)

    Soran, P.D.; McKeon, D.C.; Booth, T.E.

    1989-07-01

    Importance sampling is essential to the timely solution of Monte Carlo nuclear-logging computer simulations. Achieving minimum variance (maximum precision) of a response in minimum computation time is one criteria for the choice of an importance function. Various methods for calculating importance functions will be presented, new methods investigated, and comparisons with porosity and density tools will be shown. 5 refs., 1 tab

  8. 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.

  9. Generating bessel functions in mie scattering calculations using continued fractions.

    Science.gov (United States)

    Lentz, W J

    1976-03-01

    A new method of generating the Bessel functions and ratios of Bessel functions necessary for Mie calculations is presented. Accuracy is improved while eliminating the need for extended precision word lengths or large storage capability. The algorithm uses a new technique of evaluating continued fractions that starts at the beginning rather than the tail and has a built-in error check. The continued fraction representations for both spherical Bessel functions and ratios of Bessel functions of consecutive order are presented.

  10. 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.

  11. 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)

  12. 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.

  13. 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.)

  14. 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.

  15. 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.

  16. 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.

  17. MODY - calculation of ordered structures by symmetry-adapted functions

    Science.gov (United States)

    Białas, Franciszek; Pytlik, Lucjan; Sikora, Wiesława

    2016-01-01

    In this paper we focus on the new version of computer program MODY for calculations of symmetryadapted functions based on the theory of groups and representations. The choice of such a functional frame of coordinates for description of ordered structures leads to a minimal number of parameters which must be used for presentation of such structures and investigations of their properties. The aim of this work is to find those parameters, which are coefficients of a linear combination of calculated functions, leading to construction of different types of structure ordering with a given symmetry. A spreadsheet script for simplification of this work has been created and attached to the program.

  18. 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.)

  19. 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.

  20. 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...

  1. 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)

  2. 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.

  3. Calculation of the Doppler broadening function using Fourier analysis

    International Nuclear Information System (INIS)

    Goncalves, Alessandro da Cruz

    2010-01-01

    An efficient and precise method for calculation of Doppler broadening function is very important to obtain average group microscopic cross sections, self shielding factors, resonance integrals and others reactor physics parameter. In this thesis two different methods for calculation of Doppler broadening function and interference term will be presented. The main method is based on a new integral form for Doppler broadening function ψ(x,ζ) which gives a mathematical interpretation of the approximation proposed by Bethe and Placzek, as the convolution of the Lorentzian function with a Gaussian function. This interpretation besides leading to a new integral form for ψ(x,ζ), enables to obtain a simple analytic solution for the Doppler broadening function. (author)

  4. Nucleon wave function from lattice QCD

    International Nuclear Information System (INIS)

    Warkentin, Nikolaus

    2008-04-01

    In this work we develop a systematic approach to calculate moments of leading-twist and next-to-leading twist baryon distribution amplitudes within lattice QCD. Using two flavours of dynamical clover fermions we determine low moments of nucleon distribution amplitudes as well as constants relevant for proton decay calculations in grand unified theories. The deviations of the leading-twist nucleon distribution amplitude from its asymptotic form, which we obtain, are less pronounced than sometimes claimed in the literature. The results are applied within the light cone sum rule approach to calculate nucleon form factors that are compared with recent experimental data. (orig.)

  5. Nucleon wave function from lattice QCD

    Energy Technology Data Exchange (ETDEWEB)

    Warkentin, Nikolaus

    2008-04-15

    In this work we develop a systematic approach to calculate moments of leading-twist and next-to-leading twist baryon distribution amplitudes within lattice QCD. Using two flavours of dynamical clover fermions we determine low moments of nucleon distribution amplitudes as well as constants relevant for proton decay calculations in grand unified theories. The deviations of the leading-twist nucleon distribution amplitude from its asymptotic form, which we obtain, are less pronounced than sometimes claimed in the literature. The results are applied within the light cone sum rule approach to calculate nucleon form factors that are compared with recent experimental data. (orig.)

  6. 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

  7. 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

  8. 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.…

  9. 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

  10. 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.

  11. 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.

  12. Massively parallel sparse matrix function calculations with NTPoly

    Science.gov (United States)

    Dawson, William; Nakajima, Takahito

    2018-04-01

    We present NTPoly, a massively parallel library for computing the functions of sparse, symmetric matrices. The theory of matrix functions is a well developed framework with a wide range of applications including differential equations, graph theory, and electronic structure calculations. One particularly important application area is diagonalization free methods in quantum chemistry. When the input and output of the matrix function are sparse, methods based on polynomial expansions can be used to compute matrix functions in linear time. We present a library based on these methods that can compute a variety of matrix functions. Distributed memory parallelization is based on a communication avoiding sparse matrix multiplication algorithm. OpenMP task parallellization is utilized to implement hybrid parallelization. We describe NTPoly's interface and show how it can be integrated with programs written in many different programming languages. We demonstrate the merits of NTPoly by performing large scale calculations on the K computer.

  13. 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

  14. 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

  15. 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.

  16. 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

  17. 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.

  18. Calculation of Viscous Effects on Ship Wave Resistance Using Axisymmetric Boundary Layer Approaches

    Science.gov (United States)

    1985-05-13

    Layers in Pressure Gradients," NSRDC Report 3308, April 1970. 38. Garcia, J.M. and Zazurca, J.A.A., " Calculo de la Resistencia Viscosa de un Buque a...none USERS 21 ABSTRACT SECURITY CLASSIFICATION UNCLASSIFIED 22a NAME OF RESPONSIBLE INDIVIDUAL Henry T. Wang 22b TELEPHONE (Include Area Code...theory. Since then, calculation of the resistance due to the waves generated by a surface ship advancing at constant forward speed has been an area of

  19. 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

  20. Wave packet methods for the direct calculation of energy-transfer moments in molecular collisions

    International Nuclear Information System (INIS)

    Bradley, K.S.; Schatz, G.C.; Balint-Kurti, G.G.

    1999-01-01

    The authors present a new wave packet based theory for the direct calculation of energy-transfer moments in molecular collision processes. This theory does not contain any explicit reference to final state information associated with the collision dynamics, thereby avoiding the need for determining vibration-rotation bound states (other than the initial state) for the molecules undergoing collision and also avoiding the calculation of state-to-state transition probabilities. The theory applies to energy-transfer moments of any order, and it generates moments for a wide range of translational energies in a single calculation. Two applications of the theory are made that demonstrate its viability; one is to collinear He + H 2 and the other to collinear He + CS 2 (with two active vibrational modes in CS 2 ). The results of these applications agree well with earlier results based on explicit calculation of transition probabilities

  1. 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.

  2. 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

  3. 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)

  4. Delta function excitation of waves in the earth's ionosphere

    Science.gov (United States)

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

    1983-01-01

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

  5. Further Stable methods for the calculation of partition functions

    International Nuclear Information System (INIS)

    Wilson, B G; Gilleron, F; Pain, J

    2007-01-01

    The extension to recursion over holes of the Gilleron and Pain method for calculating partition functions of a canonical ensemble of non-interacting bound electrons is presented as well as a generalization for the efficient computation of collisional line broadening

  6. 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

  7. 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].

  8. 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.

  9. Actuarial values calculated using the incomplete Gamma function

    Directory of Open Access Journals (Sweden)

    Giovanni Mingari Scarpello

    2013-03-01

    Full Text Available The complete expectation-of-life for a person and the actuarial present value of continuous life annuities are defined by integrals. In all of them at least one of the factors is a survival function value ratio. If de Moivre’s law of mortality is chosen, such integrals can easily be evaluated; but if the Makeham survival function is adopted, they are used to be calculated numerically. For the above actuarial figures, closed form integrations are hereafter provided by means of the incomplete Gamma function.

  10. 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...

  11. 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

  12. 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.

  13. 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.

  14. 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.

  15. 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

  16. 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.

  17. 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

  18. 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.

  19. 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

  20. 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.

  1. Surface regulated arsenenes as Dirac materials: From density functional calculations

    International Nuclear Information System (INIS)

    Yuan, Junhui; Xie, Qingxing; Yu, Niannian; Wang, Jiafu

    2017-01-01

    Highlights: • The presence of Dirac cones in chemically decorated buckled arsenene AsX (X = CN, NC, NCO, NCS, and NCSe) has been revealed. • First-principles calculations show that all these chemically decorated arsenenes are kinetically stable in defending thermal fluctuations in room temperature. - Abstract: Using first principle calculations based on density functional theory (DFT), we have systematically investigated the structure stability and electronic properties of chemically decorated arsenenes, AsX (X = CN, NC, NCO, NCS and NCSe). Phonon dispersion and formation energy analysis reveal that all the five chemically decorated buckled arsenenes are energetically favorable and could be synthesized. Our study shows that wide-bandgap arsenene would turn into Dirac materials when functionalized by -X (X = CN, NC, NCO, NCS and NCSe) groups, rendering new promises in next generation high-performance electronic devices.

  2. A J matrix engine for density functional theory calculations

    International Nuclear Information System (INIS)

    White, C.A.; Head-Gordon, M.

    1996-01-01

    We introduce a new method for the formation of the J matrix (Coulomb interaction matrix) within a basis of Cartesian Gaussian functions, as needed in density functional theory and Hartree endash Fock calculations. By summing the density matrix into the underlying Gaussian integral formulas, we have developed a J matrix open-quote open-quote engine close-quote close-quote which forms the exact J matrix without explicitly forming the full set of two electron integral intermediates. Several precomputable quantities have been identified, substantially reducing the number of floating point operations and memory accesses needed in a J matrix calculation. Initial timings indicate a speedup of greater than four times for the (pp parallel pp) class of integrals with speedups increasing to over ten times for (ff parallel ff) integrals. copyright 1996 American Institute of Physics

  3. 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

  4. 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

  5. On the asymptotic evolution of finite energy Airy wave functions.

    Science.gov (United States)

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

    2015-06-15

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

  6. 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

  7. Schmidt decomposition for non-collinear biphoton angular wave functions

    International Nuclear Information System (INIS)

    Fedorov, M V

    2015-01-01

    Schmidt modes of non-collinear biphoton angular wave functions are found analytically. The experimentally realizable procedure for their separation is described. Parameters of the Schmidt decomposition are used to evaluate the degree of the biphoton's angular entanglement. (paper)

  8. Gravity induced corrections to quantum mechanical wave functions

    International Nuclear Information System (INIS)

    Singh, T.P.

    1990-03-01

    We perform a semiclassical expansion in the Wheeler-DeWitt equation, in powers of the gravitational constant. We then show that quantum gravitational fluctuations can provide a correction to the wave-functions which are solutions of the Schroedinger equation for matter. This also implies a correction to the expectation values of quantum mechanical observables. (author). 6 refs

  9. The linear potential propagator via wave function expansion

    International Nuclear Information System (INIS)

    Nassar, Antonio B.; Cattani, Mauro S.D.

    2002-01-01

    We evaluate the quantum propagator for the motion of a particle in a linear potential via a recently developed formalism [A.B. Nassar et al., Phys. Rev. E56, 1230, (1997)]. In this formalism, the propagator comes about as a type of expansion of the wave function over the space of the initial velocities. (author)

  10. 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.

  11. 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.

  12. 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.

  13. 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...

  14. 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

  15. 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)

  16. 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

  17. Off-gas treatment carbon footprint calculator : form and function

    Energy Technology Data Exchange (ETDEWEB)

    Kessell, L. [Good EarthKeeping Organization Inc., Corona, CA (United States); Squire, J.; Crosby, K. [Haley and Aldrich Inc., Boston, MA (United States)

    2008-07-01

    Carbon footprinting is the measurement of the impact on the environment in terms of the amount of greenhouse gases produced, measured in units of carbon dioxide released directly and indirectly by an individual, organization, process, event or product. This presentation discussed an off-gas treatment carbon footprint calculator. The presentation provided a review of off-gas treatment technologies and presented a carbon footprint model. The model included: form and function; parameters; assumptions; calculations; and off-gas treatment applications. Parameters of the model included greenhouse gases listed in the Kyoto Protocol to the United Nations Framework Convention on Climate Change, such as carbon dioxide, methane, nitrous oxide, sulfur hexafluoride, hydrofluorocarbons, and perfluorocarbons. Assumptions of the model included stationary combustion emissions; mobile combustion emissions; indirect emissions; physical or chemical processing emissions; fugitive emissions; and de minimus emissions. The presentation also examined resource conservation and discussed three greenhouse gas footprint case studies. It was concluded that the model involved a calculator with standard calculations with clearly defined assumptions with boundaries. tabs., figs.

  18. Green's function calculation of the satellite spectrum of neon

    International Nuclear Information System (INIS)

    Kheifets, A.S.

    1995-01-01

    The single-hole Green's function with the lowest-order self-energy part has been used to calculate energies and spectroscopic factors of the neon ion ground and excited states which originated from the removal of the 2s and 2p valence electrons. The simplest two-hole-one-electron ion sates were included explicitly to the self-energy. More complex (m+l)-hole-m-electron states were treated implicitly by using the experimental energy of the two holes in the simplest ion states. The results of the calculation are found to be consistent with experimental satellite line positions and intensities obtained from recent photoionization and electron impact ionization measurements. 20 refs., 5 tabs

  19. 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.

  20. 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)

  1. 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)

  2. Measurements of electromagnetic waves in Phaedrus-B: Bench-mark test of ANTENA wave field calculations

    International Nuclear Information System (INIS)

    Intrator, T.; Meassick, S.; Browning, J.; Majeski, R.; Ferron, J.R.; Hershkowitz, N.

    1989-01-01

    It is shown that the predictions of a numerical code (ANTENA) and the data of wave field measurements in the Phaedrus-B tandem mirror are consistent (±25%) for right-handed (B-vector - ) wave fields and less so (±40%) for left-handed (B-vector + ) wave fields in the plasma core, and that they disagree for B-vector + fields near the column edge. Shorting out or reduction of the wave azimuthal electric fields by limiters is the probable cause of this discrepancy. The ICRF fluctuating wave B-vector fields are shown as |B-vector| contour maps in the r-z plane, where the B-vector + data peak at a smaller radius than predicted. The waves are characterized by different dominant axial wave numbers for the left- and right-handed circularly polarized fields. (author). 28 refs, 20 figs, 1 tab

  3. 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.

  4. 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.

  5. 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

  6. 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.

  7. 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.

  8. Calculation of hadronic part of photon structure function in QCD

    International Nuclear Information System (INIS)

    Gorskij, A.S.; Ioffe, B.L.; Oganesyan, A.G.; Khodzhamiryan, A.Yu.

    1989-01-01

    The photon structure function in QCD in the intermediate region of the Bjorken variable 0.2 2 /2pq, where q 2 is the hard photon virtuality, p is the soft photon momentum) is calculated. It is shown that without introduction of fitting parameters the experimental data can be described in the range 3GeV 2 ≤Q 2 2 /Q 2 =-q 2 /not taking account for the leading logarithmic corrections. It is demonstrated that the corrections proportional to μ ν 2 > to the hard photon scattering amplitude on the longitudinal soft photon and to the Callan-Gross relation vanish. 16 refs.; 6 figs

  9. 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.

  10. Strict calculation of electron energy distribution functions in inhomogeneous plasmas

    International Nuclear Information System (INIS)

    Winkler, R.

    1996-01-01

    It is objective of the paper to report on strict calculations of the velocity or energy distribution function function and related macroscopic properties of the electrons from appropriate electron kinetic equations under various plasma conditions and to contribute to a better understanding of the electron behaviour in inhomogeneous plasma regions. In particular, the spatial relaxation of plasma electrons acted upon by uniform electric fields, the response of plasma electrons on spatial disturbances of the electric field, the electron kinetics under the impact of space charge field confinement in the dc column plasma and the electron velocity distribution is stronger field as occurring in the electrode regions of a dc glow discharge is considered. (author)

  11. Bounds on quantum collapse models from matter-wave interferometry: calculational details

    Science.gov (United States)

    Toroš, Marko; Bassi, Angelo

    2018-03-01

    We present a simple derivation of the interference pattern in matter-wave interferometry predicted by a class of quantum master equations. We apply the obtained formulae to the following collapse models: the Ghirardi-Rimini-Weber (GRW) model, the continuous spontaneous localization (CSL) model together with its dissipative (dCSL) and non-Markovian generalizations (cCSL), the quantum mechanics with universal position localization (QMUPL), and the Diósi-Penrose (DP) model. We discuss the separability of the dynamics of the collapse models along the three spatial directions, the validity of the paraxial approximation, and the amplification mechanism. We obtain analytical expressions both in the far field and near field limits. These results agree with those already derived in the Wigner function formalism. We compare the theoretical predictions with the experimental data from two recent matter-wave experiments: the 2012 far-field experiment of Juffmann T et al (2012 Nat. Nanotechnol. 7 297-300) and the 2013 Kapitza-Dirac-Talbot-Lau (KDTL) near-field experiment of Eibenberger et al (2013 Phys. Chem. Chem. Phys. 15 14696-700). We show the region of the parameter space for each collapse model that is excluded by these experiments. We show that matter-wave experiments provide model-insensitive bounds that are valid for a wide family of dissipative and non-Markovian generalizations.

  12. 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

  13. 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.)

  14. Configuration interaction wave functions: A seniority number approach

    International Nuclear Information System (INIS)

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

    2014-01-01

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

  15. Expression of relativistic amplitudes in terms of wave functions

    International Nuclear Information System (INIS)

    Karmanov, V.A.

    1978-01-01

    The conditions under which relativistic amplitudes may be expressed in terms of the wave functions are analyzed within the framework of the invariant diagram technique which appears on formulation of field theory on the light front. The amplitudes depend on the 4-vector ω which defines the surface of the light front. A rule is formulated for the determination of those values of the 4-vector ω for which the diagram contribution, which cannot be expressed in terms of the wave functions, is minimum. The present investigation is equivalent to a study of the dependence of the amplitudes of the old fashioned perburbation theory in the infinite momentum depending on the direction of the infinite momentum

  16. Horizon wave-function and the quantum cosmic censorship

    Directory of Open Access Journals (Sweden)

    Roberto Casadio

    2015-07-01

    Full Text Available 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 superextremal case (with charge-to-mass ratio α>1, which is the prototype of a naked singularity in the classical theory. We find that one can still obtain a normalisable HWF for α22, and the uncertainty in the location of the horizon blows up at α2=2, signalling that such an object is no more well-defined. This perhaps implies that a quantum Cosmic Censorship might be conjectured by stating that no black holes with charge-to-mass ratio greater than a critical value (of the order of 2 can exist.

  17. Configuration interaction wave functions: A seniority number approach

    Energy Technology Data Exchange (ETDEWEB)

    Alcoba, Diego R. [Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires and Instituto de Física de Buenos Aires, Consejo Nacional de Investigaciones Científicas y Técnicas, Ciudad Universitaria, 1428 Buenos Aires (Argentina); Torre, Alicia; Lain, Luis, E-mail: qfplapel@lg.ehu.es [Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad del País Vasco, Apdo. 644, E-48080 Bilbao (Spain); Massaccesi, Gustavo E. [Departamento de Ciencias Exactas, Ciclo Básico Común, Universidad de Buenos Aires, Ciudad Universitaria, 1428 Buenos Aires (Argentina); Oña, Ofelia B. [Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas, Universidad Nacional de La Plata, CCT La Plata, Consejo Nacional de Investigaciones Científicas y Técnicas, Diag. 113 y 64 (S/N), Sucursal 4, CC 16, 1900 La Plata (Argentina)

    2014-06-21

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

  18. Calculation of nondiffused proximity functions from cloud-chamber data

    International Nuclear Information System (INIS)

    Zaider, M.

    1987-01-01

    To a large extent the cloud chamber is an ideal microdosimetric device: by measuring the positions of ionizing events in charged-particle tracks one can generate - with a flexibility matched only by Monte-Carlo simulations-any microdosimetric quantity of interest, ranging from lineal energy spectra (in volumes of practically arbitrary shape and size) to proximity functions, that is, distributions of distances between energy transfer points in the track. Cloud-chamber data analyzed in such ways have been indeed reported for a variety of radiations. In view of these clear advantages it is certainly surprising that, within the microdosimetric community, only one group (at Harwell, UK) is actively involved in such work and that, furthermore, cloud-chamber results are used essentially only as a testing ground for Monte-Carlo calculations. It appears that this reluctance can be traced to the fact that the tracks are distorted by the diffusion of droplets during their growth. This diffusion - which is of the order of several nanometers (in unit-density material), although rather insignificant vis-a-vis conventional microdosimetry, can be a serious limitation in view of modern theories of radiation action which emphasize energy deposition events at the nanometer level. The purpose of this research activity is to show that, using a rather straight-forward mathematical procedure, one can unfold the effect of diffusion from proximity functions. Since the nondiffused proximity function can be used to calculate other microdosimetric quantities an important limitation of the cloud-chamber data can thus be avoided

  19. Wave Functions for Time-Dependent Dirac Equation under GUP

    Science.gov (United States)

    Zhang, Meng-Yao; Long, Chao-Yun; Long, Zheng-Wen

    2018-04-01

    In this work, the time-dependent Dirac equation is investigated under generalized uncertainty principle (GUP) framework. It is possible to construct the exact solutions of Dirac equation when the time-dependent potentials satisfied the proper conditions. In (1+1) dimensions, the analytical wave functions of the Dirac equation under GUP have been obtained for the two kinds time-dependent potentials. Supported by the National Natural Science Foundation of China under Grant No. 11565009

  20. Imaging electron wave functions inside open quantum rings.

    Science.gov (United States)

    Martins, F; Hackens, B; Pala, M G; Ouisse, T; Sellier, H; Wallart, X; Bollaert, S; Cappy, A; Chevrier, J; Bayot, V; Huant, S

    2007-09-28

    Combining scanning gate microscopy (SGM) experiments and simulations, we demonstrate low temperature imaging of the electron probability density |Psi|(2)(x,y) in embedded mesoscopic quantum rings. The tip-induced conductance modulations share the same temperature dependence as the Aharonov-Bohm effect, indicating that they originate from electron wave function interferences. Simulations of both |Psi|(2)(x,y) and SGM conductance maps reproduce the main experimental observations and link fringes in SGM images to |Psi|(2)(x,y).

  1. Search for a bosonic component in the neutrino wave function

    International Nuclear Information System (INIS)

    Tornow, W.

    2010-01-01

    Recently, Dolgov and Smirnov speculated that neutrinos may not obey the principle named after their inventor, the Pauli Principle. The neutrino wave function may contain a bosonic component. In principle, two-neutrino double-beta (2ν2β) decay data could be used to check on the conjecture that neutrinos violate the Pauli Principle. Recent 2ν2β data on 100 Mo to both the ground state and excited states in 100 Ru will be used to illustrate the procedure.

  2. ASYMPTOTICAL CALCULATION OF ELECTROMAGNETIC WAVES SCATTERED FROM A DIELECTRIC COATED CYLINDRICAL SURFACE WITH PHYSICAL OPTICS APPROACH

    Directory of Open Access Journals (Sweden)

    Uğur YALÇIN

    2004-02-01

    Full Text Available In this study, quasi-optical scattering of finite source electromagnetic waves from a dielectric coated cylindrical surface is analysed with Physical Optics (PO approach. A linear electrical current source is chosen as the finite source. Reflection coefficient of the cylindrical surface is derived by using Geometrical Theory of Diffraction (GTD. Then, with the help of this coefficient, fields scattered from the surface are obtained. These field expressions are used in PO approach and surface scattering integral is determined. Evaluating this integral asymptotically, fields reflected from the surface and surface divergence coefficient are calculated. Finally, results obtained in this study are evaluated numerically and effects of the surface impedance to scattered fields are analysed. The time factor is taken as j te? in this study.

  3. 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.

  4. 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

  5. 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)

  6. Density functional calculations for atoms, molecules and clusters

    International Nuclear Information System (INIS)

    Gunnarsson, O.; Jones, R.O.

    1980-01-01

    The density functional formalism provides a framework for including exchange and correlation effects in the calculation of ground state properties of many-electron systems. The reduction of the problem to the solution of single-particle equations leads to important numerical advantages over other ab initio methods of incorporating correlation effects. The essential features of the scheme are outlined and results obtained for atomic and molecular systems are surveyed. The local spin density (LSD) approximation gives generally good results for systems where the bonding involves s and p electrons, but results are less satisfactory for d-bonded systems. Non-local modifications to the LSD approximation have been tested on atomic systems yielding much improved total energies. (Auth.)

  7. Riemann zeta function from wave-packet dynamics

    DEFF Research Database (Denmark)

    Mack, R.; Dahl, Jens Peder; Moya-Cessa, H.

    2010-01-01

    We show that the time evolution of a thermal phase state of an anharmonic oscillator with logarithmic energy spectrum is intimately connected to the generalized Riemann zeta function zeta(s, a). Indeed, the autocorrelation function at a time t is determined by zeta (sigma + i tau, a), where sigma...... index of JWKB. We compare and contrast exact and approximate eigenvalues of purely logarithmic potentials. Moreover, we use a numerical method to find a potential which leads to exact logarithmic eigenvalues. We discuss possible realizations of Riemann zeta wave-packet dynamics using cold atoms...

  8. 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

  9. 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

  10. 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.

  11. Wave steering effects in anisotropic composite structures: Direct calculation of the energy skew angle through a finite element scheme.

    Science.gov (United States)

    Chronopoulos, D

    2017-01-01

    A systematic expression quantifying the wave energy skewing phenomenon as a function of the mechanical characteristics of a non-isotropic structure is derived in this study. A structure of arbitrary anisotropy, layering and geometric complexity is modelled through Finite Elements (FEs) coupled to a periodic structure wave scheme. A generic approach for efficiently computing the angular sensitivity of the wave slowness for each wave type, direction and frequency is presented. The approach does not involve any finite differentiation scheme and is therefore computationally efficient and not prone to the associated numerical errors. Copyright © 2016 Elsevier B.V. All rights reserved.

  12. Optical properties of Nb and Mo calculated from augmented-plane-wave band structures

    International Nuclear Information System (INIS)

    Pickett, W.E.; Allen, P.B.

    1975-01-01

    Nonrelativistic band calculations of Mattheiss for Nb and Petroff and Viswanathan for Mo are used to calculate the imaginary part epsilon 2 of the dielectric function for these metals. The structure resulting from interband transitions in the frequency range 0.1--0.5 Ry is found to give fairly good agreement with experiment. The calculation indicates that structure in epsilon 2 can arise from transitions away from symmetry points and lines in the Brillouin zone. The difficulty in distinguishing between the direct and indirect transition models for epsilon 2 is shown to arise from a lack of strong optical critical points. Predictions of the rigid-band model for the optical properties of Nb-Mo alloys are presented

  13. Calculation of coherent synchrotron radiation in toroidal waveguides by paraxial wave equation

    Directory of Open Access Journals (Sweden)

    D. R. Gillingham

    2007-05-01

    Full Text Available A new technique for the simulation of coherent synchrotron radiation (CSR and space-charge fields from a single electron bunch in straight or toroidal rectangular waveguide sections has been developed. It is based on the integration of the paraxial approximation to the wave equations, using the perturbation technique where the bending radius is large compared to the dimension of the waveguide. We have implemented an unconditionally stable integration method in the time domain with transparent boundary conditions that allows the use of a minimally sized computational domain about the bunch. This technique explicitly enforces the causality condition so that no portion of the fields can propagate faster than the speed of light, can be used with arbitrary three-dimensional charge distributions, and contains corrections for finite energy. We have also developed a method for the calculation of the transverse forces within the bunch including space-charge. This method has been developed for incorporation with a particle-in-cell code so that we may self-consistently model CSR and space-charge in combinations of bending sections with a fully dynamic electron bunch in an efficient manner. In this paper we describe the model and methods for calculation of the fields in detail and compare results to theory wherever possible.

  14. 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.)

  15. 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

  16. 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.

  17. Description of the nucleon wave function as a sum of well-chosen Gaussian functions

    International Nuclear Information System (INIS)

    Roux, C.; Silvestre-Brac, B.

    1995-01-01

    We study in detail the possibility of describing the nucleon (three quark-system) wave function as a superposition of Gaussian functions. A Faddeev treatment including 8 amplitudes is performed and taken as reference for the exact values. Several approximations are proposed and compared carefully to the exact solutions. Three different potentials have been tested and several observables are considered. (author)

  18. 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.

  19. 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

  20. 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.

  1. Analytical calculation of current drive synergy between LH and EC waves

    International Nuclear Information System (INIS)

    Dumont, R.; Giruzzi, G.

    2001-01-01

    An analytical model for the evaluation of electron cyclotron current drive efficiency improvement in lower hybrid current drive regimes is presented. The adjoint equation is written and solved by a perturbation treatment, allowing to derive a response function including both collisional and lower hybrid effects, in the limit where the former still dominate. This allows an analytical demonstration of the current drive synergy effects, previously found by numerical solutions of the kinetic equation. The model is especially useful for the determination of appropriate wave parameters optimizing this synergy effect, such as the EC launching angles suitable for a given LH target plasma. Under these conditions, it is shown that a significant improvement of the ECCD efficiency can be obtained

  2. Unstability of the Fulde-Ferrell state in d-wave superconductors by calculating the magnetic penetration depth

    International Nuclear Information System (INIS)

    Rabani, H.; Shahzamanian, M.A.; Yavary, H.

    2007-01-01

    Full text: Fulde, Ferrell, Larkin and Ovchnnikov (FFLO), first proposed the possibility that a superconducting state with a periodic spatial variation of the gap parameter would become stable when a large Zeeman splinting is present [1,2]. The order parameter varies periodically in space when the Pauli paramagnetism or the Zeeman term dominates the orbital effect. The Zeeman splitting could be due to either a strong magnetic field or an internal exchange field. Under these fields there is a splitting of the Fermi surfaces of spin up and spin down electrons, and the condensed pair has a non-zero total momentum, 2q, which causes the phase of the superconducting order parameter to vary. This state is known as the FF state. We determine the penetration depth of the Fulde-Ferrell State (FF) for quasi-two dimensional (2D) d-wave superconductor by calculating the electromagnetic nonlocal kernel response function. The behavior of the penetration depth at low temperatures is an important probe to determine the stability of the FF state. We start from a mean field Hamiltonian for the FF state and we calculate the electromagnetic nonlocal response tensor relating the current density to an applied vector potential to determine the magnetic penetration depth. We show that a linear T dependence of the magnetic penetration depth in the FF state superconductor violates indeed the third law of thermodynamics and the FF state is unstable due to Nernst theorem. (authors)

  3. 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

  4. Beam brightness calculation for analytical and empirical distribution functions

    International Nuclear Information System (INIS)

    Myers, T.J.; Boulais, K.A.; O, Y.S.; Rhee, M.J.

    1992-01-01

    The beam brightness, a figure of merit for a beam quality useful for high-current low-emittance beams, was introduced by van Steenbergen as B = I/V 4 , where I is the beam current and V 4 is the hypervolume in the four-dimensional trace space occupied by the beam particles. Customarily, the brightness is expressed in terms of the product of emittances ε x ε y as B = ηI/(π 2 ε x ε y ), where η is a form factor of order unity which depends on the precise definition of emittance and hypervolume. Recently, a refined definition of the beam brightness based on the arithmetic mean value defined in statistics is proposed. The beam brightness is defined as B triple-bond 4 > = I -1 ∫ ρ 4 2 dxdydx'dy', where I is the beam current given by I ∫ ρ 4 dxdydx'dy'. Note that in this definition, neither the hypervolume V 4 nor the emittance, are explicitly used; the brightness is determined solely by the distribution function. Brightnesses are unambiguously calculated and expressed analytically in terms of the respective beam current and effective emittance for a few commonly used distribution functions, including Maxwellian and water-bag distributions. Other distributions of arbitrary shape frequently encountered in actual experiments are treated numerically. The resulting brightnesses are expressed in the form B = ηI/(π 2 ε x ε y ), and η is found to be weakly dependent on the form of velocity distribution as well as spatial distribution

  5. 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)

  6. 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.

  7. 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

  8. Chameleon fields, wave function collapse and quantum gravity

    International Nuclear Information System (INIS)

    Zanzi, A

    2015-01-01

    Chameleon fields are quantum (usually scalar) fields, with a density-dependent mass. In a high-density environment, the mass of the chameleon is large. On the contrary, in a small-density environment (e.g. on cosmological distances), the chameleon is very light. A model where the collapse of the wave function is induced by chameleon fields is presented. During this analysis, a Chameleonic Equivalence Principle (CEP) will be formulated: in this model, quantum gravitation is equivalent to a conformal anomaly. Further research efforts are necessary to verify whether this proposal is compatible with phenomeno logical constraints. (paper)

  9. Search for a bosonic component in the neutrino wave function

    Energy Technology Data Exchange (ETDEWEB)

    Tornow, W. [Triangle Universities Nuclear Laboratory (TUNL) and Duke University Department of Physics, P.O. Box 90308, Durham, NC 27708-0308 (United States)

    2010-11-01

    Recently, Dolgov and Smirnov speculated that neutrinos may not obey the principle named after their inventor, the Pauli Principle. The neutrino wave function may contain a bosonic component. In principle, two-neutrino double-beta (2{nu}2{beta}) decay data could be used to check on the conjecture that neutrinos violate the Pauli Principle. Recent 2{nu}2{beta} data on {sup 100}Mo to both the ground state and excited states in {sup 100}Ru will be used to illustrate the procedure.

  10. Amplitude modulation of atomic wave functions. Final report

    Energy Technology Data Exchange (ETDEWEB)

    NONE

    1998-11-01

    The major theoretical advance has been to show that one can modulate Rydberg wave functions using either of two methods: (1) the amplitude modulation technique which depends on autoionization to deplete part of the wave function, or (2) a phase modulation method, which uses a change in the core potential to create a localized phase shift in the wave function. Essentially, these two methods can both be seen as using the core potential to change the Rydberg wave function, using the imaginary part of the potential to do amplitude modulation, or using the real part of the potential to do phase modulation. This work will be published as the authors acquire experimental results which show the differences between the two methods. One of the results of this theoretical study is that the initial proposal to study Barium 6snd states had a significant flaw. Neither the autoionization time, nor the quantum defect shifts are very large in these cases. This means that the modulation is relatively small. This shows itself primarily in the difficulty of seeing significant population redistribution into different 6snd states. The authors intend to correct this in the next funding cycle either: (a) by using the more quickly decaying Ba 6pnf states to modulate 6snd states, or (b) by using Sr 5 snd states, as outlined in this report. Their first, low power experiments are complete. These experiments have used two pulses to do a temporal version of the Ramsey separated oscillatory fields excitation. The two pulses are generated by passing the single pulse through a Michelson-Morley interferometer, which is computer controlled to sweep one arm through 2.5 {micro}m in steps of 10 nm. The second pulse`s excitation interferes with that of the first pulse, and so the total excitation has a sinusoidal variation (with a time period equal to the optical period) on top of a constant background. The amplitude of the total variation should decay at half of the rate decay rate of the autoionizing

  11. 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.

  12. 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.)

  13. CALCULATING ROTATING HYDRODYNAMIC AND MAGNETOHYDRODYNAMIC WAVES TO UNDERSTAND MAGNETIC EFFECTS ON DYNAMICAL TIDES

    Energy Technology Data Exchange (ETDEWEB)

    Wei, Xing, E-mail: xing.wei@sjtu.edu.cn [Institute of Natural Sciences and Department of Physics and Astronomy, Shanghai Jiao Tong University (China); Princeton University Observatory, Princeton, NJ 08544 (United States)

    2016-09-01

    To understand magnetic effects on dynamical tides, we study the rotating magnetohydrodynamic (MHD) flow driven by harmonic forcing. The linear responses are analytically derived in a periodic box under the local WKB approximation. Both the kinetic and Ohmic dissipations at the resonant frequencies are calculated, and the various parameters are investigated. Although magnetic pressure may be negligible compared to thermal pressure, the magnetic field can be important for the first-order perturbation, e.g., dynamical tides. It is found that the magnetic field splits the resonant frequency, namely the rotating hydrodynamic flow has only one resonant frequency, but the rotating MHD flow has two, one positive and the other negative. In the weak field regime the dissipations are asymmetric around the two resonant frequencies and this asymmetry is more striking with a weaker magnetic field. It is also found that both the kinetic and Ohmic dissipations at the resonant frequencies are inversely proportional to the Ekman number and the square of the wavenumber. The dissipation at the resonant frequency on small scales is almost equal to the dissipation at the non-resonant frequencies, namely the resonance takes its effect on the dissipation at intermediate length scales. Moreover, the waves with phase propagation that is perpendicular to the magnetic field are much more damped. It is also interesting to find that the frequency-averaged dissipation is constant. This result suggests that in compact objects, magnetic effects on tidal dissipation should be considered.

  14. Electron-helium S-wave model benchmark calculations. I. Single ionization and single excitation

    Science.gov (United States)

    Bartlett, Philip L.; Stelbovics, Andris T.

    2010-02-01

    A full four-body implementation of the propagating exterior complex scaling (PECS) method [J. Phys. B 37, L69 (2004)] is developed and applied to the electron-impact of helium in an S-wave model. Time-independent solutions to the Schrödinger equation are found numerically in coordinate space over a wide range of energies and used to evaluate total and differential cross sections for a complete set of three- and four-body processes with benchmark precision. With this model we demonstrate the suitability of the PECS method for the complete solution of the full electron-helium system. Here we detail the theoretical and computational development of the four-body PECS method and present results for three-body channels: single excitation and single ionization. Four-body cross sections are presented in the sequel to this article [Phys. Rev. A 81, 022716 (2010)]. The calculations reveal structure in the total and energy-differential single-ionization cross sections for excited-state targets that is due to interference from autoionization channels and is evident over a wide range of incident electron energies.

  15. Variational full wave calculation of fast wave current drive in DIII-D using the ALCYON code

    International Nuclear Information System (INIS)

    Becoulet, A.; Moreau, D.

    1992-04-01

    Initial fast wave current drive simulations performed with the ALCYON code for the 60 MHz DIII-D experiment are presented. Two typical shots of the 1991 summer campaign were selected with magnetic field intensities of 1 and 2 teslas respectively. The results for the wave electromagnetic field in the plasma chamber are displayed. They exhibit a strong enrichment of the poloidal mode number m-spectrum which leads to the upshift of the parallel wavenumber, κ perpendicular, and to the wave absorption. The m-spectrum is bounded when the local poloidal wavenumber reaches the Alfven wavenumber and the κ perpendicular upshifts do not destroy the wave directionality. Linear estimations of the driven current are made. The current density profiles are found to be peaked and we find that about 88 kA can be driven in the 1 tesla/1.7 keV phase with 1.7 MW coupled to the electrons. In the 2 tesla/3.4 keV case, 47 kA are driven with a total power of 1.5 MW, 44% of which are absorbed on the hydrogen minority, through the second harmonic ion cyclotron resonance. The global efficiency is then 0.18 x 10 19 A m -2 W -1 if one considers only the effective power going to the electrons

  16. 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.

  17. 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

  18. 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.

  19. 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

  20. Antioxidant Properties of Kynurenines: Density Functional Theory Calculations

    Science.gov (United States)

    2016-01-01

    Kynurenines, the main products of tryptophan catabolism, possess both prooxidant and anioxidant effects. Having multiple neuroactive properties, kynurenines are implicated in the development of neurological and cognitive disorders, such as Alzheimer's, Parkinson's, and Huntington's diseases. Autoxidation of 3-hydroxykynurenine (3HOK) and its derivatives, 3-hydroxyanthranilic acid (3HAA) and xanthommatin (XAN), leads to the hyperproduction of reactive oxygen species (ROS) which damage cell structures. At the same time, 3HOK and 3HAA have been shown to be powerful ROS scavengers. Their ability to quench free radicals is believed to result from the presence of the aromatic hydroxyl group which is able to easily abstract an electron and H-atom. In this study, the redox properties for kynurenines and several natural and synthetic antioxidants have been calculated at different levels of density functional theory in the gas phase and water solution. Hydroxyl bond dissociation enthalpy (BDE) and ionization potential (IP) for 3HOK and 3HAA appear to be lower than for xanthurenic acid (XAA), several phenolic antioxidants, and ascorbic acid. BDE and IP for the compounds with aromatic hydroxyl group are lower than for their precursors without hydroxyl group. The reaction rate for H donation to *O-atom of phenoxyl radical (Ph-O*) and methyl peroxy radical (Met-OO*) decreases in the following rankings: 3HOK ~ 3HAA > XAAOXO > XAAENOL. The enthalpy absolute value for Met-OO* addition to the aromatic ring of the antioxidant radical increases in the following rankings: 3HAA* < 3HOK* < XAAOXO* < XAAENOL*. Thus, the high free radical scavenging activity of 3HAA and 3HOK can be explained by the easiness of H-atom abstraction and transfer to O-atom of the free radical, rather than by Met-OO* addition to the kynurenine radical. PMID:27861556

  1. 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.

  2. 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...

  3. 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.

  4. 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

  5. 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

  6. 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)

  7. Suppression of electron waves in relation to the deformation of the electron beam distribution function

    International Nuclear Information System (INIS)

    Fukumasa, O.; Itatani, R.

    1978-01-01

    The change of the electron beam distribution function due to the wave excited by the beam density modulation is observed, in relation to the suppression of electron waves in a beam-plasma system. (Auth.)

  8. 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.

  9. Ship motion-based wave estimation using a spectral residual-calculation

    DEFF Research Database (Denmark)

    Nielsen, Ulrik D.; H. Brodtkorb, Astrid

    2018-01-01

    This paper presents a study focused on a newly developed procedure for wave spectrum estimation using wave-induced motion recordings from a ship. The particular procedure stands out from other existing, similar ship motion-based pro-cedures by its computational efficiency and - at the same time- ...

  10. 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...

  11. Pulse wave velocity and cognitive function in older adults.

    Science.gov (United States)

    Zhong, Wenjun; Cruickshanks, Karen J; Schubert, Carla R; Carlsson, Cynthia M; Chappell, Richard J; Klein, Barbara E K; Klein, Ronald; Acher, Charles W

    2014-01-01

    Arterial stiffness may be associated with cognitive function. In this study, pulse wave velocity (PWV) was measured from the carotid to femoral (CF-PWV) and from the carotid to radial (CR-PWV) with the Complior SP System. Cognitive function was measured by 6 tests of executive function, psychomotor speed, memory, and language fluency. A total of 1433 participants were included (mean age 75 y, 43% men). Adjusting for age, sex, education, pulse rate, hemoglobin A1C, high-density lipoprotein cholesterol, hypertension, cardiovascular disease history, smoking, drinking, and depression symptoms, a CF-PWV>12 m/s was associated with a lower Mini-Mental State Examination score (coefficient: -0.31, SE: 0.11, P=0.005), fewer words recalled on Auditory Verbal Learning Test (coefficient: -1.10, SE: 0.43, P=0.01), and lower score on the composite cognition score (coefficient: -0.10, SE: 0.05, P=0.04) and marginally significantly associated with longer time to complete Trail Making Test-part B (coefficient: 6.30, SE: 3.41, P=0.06), CF-PWV was not associated with Trail Making Test-part A, Digit Symbol Substation Test, or Verbal Fluency Test. No associations were found between CR-PWV and cognitive performance measures. Higher large artery stiffness was associated with worse cognitive function, and longitudinal studies are needed to confirm these associations.

  12. 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.

  13. Probing spontaneous wave-function collapse with entangled levitating nanospheres

    Science.gov (United States)

    Zhang, Jing; Zhang, Tiancai; Li, Jie

    2017-01-01

    Wave-function collapse models are considered to be the modified theories of standard quantum mechanics at the macroscopic level. By introducing nonlinear stochastic terms in the Schrödinger equation, these models (different from standard quantum mechanics) predict that it is fundamentally impossible to prepare macroscopic systems in macroscopic superpositions. The validity of these models can only be examined by experiments, and hence efficient protocols for these kinds of experiments are greatly needed. Here we provide a protocol that is able to probe the postulated collapse effect by means of the entanglement of the center-of-mass motion of two nanospheres optically trapped in a Fabry-Pérot cavity. We show that the collapse noise results in a large reduction of the steady-state entanglement, and the entanglement, with and without the collapse effect, shows distinguishable scalings with certain system parameters, which can be used to determine unambiguously the effect of these models.

  14. Electron Correlation from the Adiabatic Connection for Multireference Wave Functions

    Science.gov (United States)

    Pernal, Katarzyna

    2018-01-01

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

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

    Science.gov (United States)

    Atasoy, Selen; Donnelly, Isaac; Pearson, Joel

    2016-01-21

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

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

    Science.gov (United States)

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

    1979-01-01

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

  17. 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.

  18. Mehler's formulae for isotropic harmonic oscillator wave functions and application in the Green function calculus

    International Nuclear Information System (INIS)

    Caetano Neto, E.S.

    1976-01-01

    A stationary Green function is calculated for the Schroedinger Hamiltonian of the multidimensional isotropic harmonic oscillator and for physical systems, which may, somehow, have their Hamiltonian reduced to one in the form of a harmonic oscillator, for any dimension [pt

  19. Calculation of the exponential function of linear idempotent operators

    International Nuclear Information System (INIS)

    Chavoya-Aceves, O.; Luna, H.M.

    1989-01-01

    We give a method to calculate the exponential EXP[A r ] where A is a linear operator which satisfies the reaction A n =I, n is an integer and I is the identity operator. The method is generalised to operators such that A n +1=A and is applied to obtain some Lorentz transformations which generalise the notion of 'boost'. (Author)

  20. Quantum chemical calculations of using density functional theory ...

    Indian Academy of Sciences (India)

    K RACKESH JAWAHER

    2018-02-15

    Feb 15, 2018 ... Quantum chemical calculations have been employed to study the molecular effects produced by. Cr2O3/SnO2 optimised structure. ... are exploited in solar cells [2], high-capacity lithium– storage [3], solid-state chemical ..... bond distance of metal–oxygen is positively (0.5 Е) deviated to oxygen–oxygen ...

  1. 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)

  2. Methodology to Calculate the ACE and HPQ Metrics Used in the Wave Energy Prize

    Energy Technology Data Exchange (ETDEWEB)

    Driscoll, Frederick R [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Weber, Jochem W [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Jenne, Dale S [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Thresher, Robert W [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Fingersh, Lee J [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Bull, Dianna [Sandia National Laboratories; Dallman, Ann [Sandia National Laboratories; Gunawan, Budi [Sandia National Laboratories; Ruehl, Kelley [Sandia National Laboratories; Newborn, David [Naval Surface Warfare Center, Carderock Division; Quintero, Miguel [Naval Surface Warfare Center, Carderock Division; LaBonte, Alison [U.S. Department of Energy; Karwat, Darshan [U.S. Department of Energy; Beatty, Scott [Cascadia Coast Research Ltd.

    2018-03-08

    The U.S. Department of Energy's Wave Energy Prize Competition encouraged the development of innovative deep-water wave energy conversion technologies that at least doubled device performance above the 2014 state of the art. Because levelized cost of energy (LCOE) metrics are challenging to apply equitably to new technologies where significant uncertainty exists in design and operation, the prize technical team developed a reduced metric as proxy for LCOE, which provides an equitable comparison of low technology readiness level wave energy converter (WEC) concepts. The metric is called 'ACE' which is short for the ratio of the average climate capture width to the characteristic capital expenditure. The methodology and application of the ACE metric used to evaluate the performance of the technologies that competed in the Wave Energy Prize are explained in this report.

  3. 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

  4. 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)

  5. 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)

  6. 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.

  7. On calculation of zeta function of integral matrix

    Czech Academy of Sciences Publication Activity Database

    Janáček, Jiří

    2009-01-01

    Roč. 134, č. 1 (2009), s. 49-58 ISSN 0862-7959 R&D Projects: GA AV ČR(CZ) IAA100110502 Institutional research plan: CEZ:AV0Z50110509 Keywords : Epstein zeta function * integral lattice * Riemann theta function Subject RIV: BA - General Mathematics

  8. Pure Quasi-P-wave calculation in transversely isotropic media using a hybrid method

    KAUST Repository

    Wu, Zedong

    2018-04-12

    The acoustic approximation for anisotropic media is widely used in current industry imaging and inversion algorithms mainly because P-waves constitute the majority of the energy recorded in seismic exploration. The resulting acoustic formulas tend to be simpler, resulting in more efficient implementations, and depend on fewer medium parameters. However, conventional solutions of the acoustic wave equation with higher-order derivatives suffer from shear wave artifacts. Thus, we derive a new acoustic wave equation for wave propagation in transversely isotropic (TI) media, which is based on a partially separable approximation of the dispersion relation for TI media and free of shear wave artifacts. Even though our resulting equation is not a partial differential equation, it is still a linear equation. Thus, we propose to implement this equation efficiently by combining the finite difference approximation with spectral evaluation of the space-independent parts. The resulting algorithm provides solutions without the constrain of ε ≥ δ. Numerical tests demonstrate the effectiveness of the approach.

  9. Pure Quasi-P-wave calculation in transversely isotropic media using a hybrid method

    KAUST Repository

    Wu, Zedong; Liu, Hongwei; Alkhalifah, Tariq Ali

    2018-01-01

    The acoustic approximation for anisotropic media is widely used in current industry imaging and inversion algorithms mainly because P-waves constitute the majority of the energy recorded in seismic exploration. The resulting acoustic formulas tend to be simpler, resulting in more efficient implementations, and depend on fewer medium parameters. However, conventional solutions of the acoustic wave equation with higher-order derivatives suffer from shear wave artifacts. Thus, we derive a new acoustic wave equation for wave propagation in transversely isotropic (TI) media, which is based on a partially separable approximation of the dispersion relation for TI media and free of shear wave artifacts. Even though our resulting equation is not a partial differential equation, it is still a linear equation. Thus, we propose to implement this equation efficiently by combining the finite difference approximation with spectral evaluation of the space-independent parts. The resulting algorithm provides solutions without the constrain of ε ≥ δ. Numerical tests demonstrate the effectiveness of the approach.

  10. Towards a lattice calculation of the nucleon structure functions

    International Nuclear Information System (INIS)

    Goeckeler, M.; Ilgenfritz, M.; Perlt, H.; Rakow, P.; Schierholz, G.; Forschungszentrum Juelich GmbH; Schiller, A.

    1994-12-01

    We have initiated a programme to compute the lower moments of the unpolarised and polarised deep inelastic structure functions of the nucleon in the quenched approxiation. We review our progress to date. (orig.)

  11. Density functional theory calculations of charge transport properties ...

    Indian Academy of Sciences (India)

    ZIRAN CHEN

    2017-08-04

    Aug 4, 2017 ... properties of 'plate-like' coronene topological structures ... Keywords. Organic semiconductors; density functional theory; charge carrier mobility; ambipolar transport; ..... nology Department of Sichuan Province (Grant Number.

  12. Density Functional Calculations of Solid State Heats of Formation

    National Research Council Canada - National Science Library

    Politzer, Peter

    1999-01-01

    It is now feasible to compute quite accurate gas phase heats of formation for relatively small molecules by means of ab initio or density functional techniques and one of several possible approaches...

  13. 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.)

  14. The Yang-Mills vacuum wave functional in Coulomb gauge

    International Nuclear Information System (INIS)

    Campagnari, Davide R.

    2011-01-01

    Yang-Mills theories are the building blocks of today's Standard Model of elementary particle physics. Besides methods based on a discretization of space-time (lattice gauge theory), also analytic methods are feasible, either in the Lagrangian or in the Hamiltonian formulation of the theory. This thesis focuses on the Hamiltonian approach to Yang-Mills theories in Coulomb gauge. The thesis is presented in cumulative form. After an introduction into the general formulation of Yang-Mills theories, the Hamilton operator in Coulomb gauge is derived. Chap. 1 deals with the heat-kernel expansion of the Faddeev-Popov determinant. In Chapters 2 and 3, the high-energy behaviour of the theory is investigated. To this purpose, perturbative methods are applied, and the results are compared with the ones stemming from functional methods in Coulomb and Landau gauge. Chap. 4 is devoted to the variational approach. Variational ansatzes going beyond the Gaussian form for the vacuum wave functional are considered and treated using Dyson-Schwinger techniques. Equations for the higher-order variational kernels are derived and their effects are estimated. Chap. 5 presents an application of the previously obtained propagators, namely the evaluation of the topological susceptibility, which is related to the mass of the η meson. Finally, a short overview of the perturbative treatment of dynamical fermion fields is presented.

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. 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.

  20. 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

  1. Method for calculating steady-state waves in an air cushion vehicle. Part 2; Air cushion vehicle no teijo zoha keisanho ni tsuite. 2

    Energy Technology Data Exchange (ETDEWEB)

    Eguchi, T [Mitsui Engineering and Shipbuilding Co. Ltd., Tokyo (Japan)

    1997-10-01

    Discussions were given on a method to estimate resistance constituents in wave resistance made in an air chamber of an air cushion vehicle (ACV). An orthogonal coordinate system is considered, which uses the center of a hull as the zero point and is made dimensionless by using cushion length. Flow around the ACV is supposed as an ideal flow, whereas speed potential is defined in the flow field. Then, a linear free surface condition is hypothesized on water surface Z = 0. Number and density of waves were used to introduce a condition to be satisfied by the speed potential. A numerical calculation method arranged a blow-out panel on the water surface, and used a panel shift type Rankine source method which satisfies the free surface condition at Z = 0. Cushion pressure distribution becomes a step-like discontinuous function, and mathematical infinity is generated in the differentiation values. Under an assumption that the pressure rises per one panel where pressure jump is present, the distribution was approximated by providing one panel with inclination of the finite quantity therein. Estimation on wave height distribution in the cushion chamber showed a tendency of qualitatively agreeing with the experimental result, but the wave heights shown in the experiment had the average level decreased as it goes toward the rear of the hull. 5 refs., 5 figs.

  2. 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

  3. Calculation of coupling to slow and fast waves in the LHRF from phased waveguide arrays

    International Nuclear Information System (INIS)

    Pinsker, R.I.; Duvall, R.E.; Fortgang, C.M.; Colestock, P.L.

    1986-04-01

    A previously reported algorithm for solving the problem of coupling electromagnetic energy in the LHRF from a phased array of identical rectangular waveguides to a plane-stratified, magnetized cold plasma is numerically implemented. The resulting computer codes are sufficiently general to allow for an arbitrary number of waveguides with finite dimensions in both poloidal and toroidal directions, and are thus capable of computing coupling to both slow and fast waves in the plasma. Some of the details of the implementation and the extension of the algorithm to allow study of the Fourier spectrum of slow and fast waves launched by the array are discussed. Good agreement is found with previously reported, less general work for the slow wave launching case. The effect of phasing multirow arrays in the poloidal direction is studied, and an asymmetry between phasing 'up' and 'down' is found that persists in the case where the plasma adjacent to the array is uniform. A 4 x 3 array designed to launch fast waves of high phase velocity is studied. By using the optimal poloidal phasing, low reflection coefficients (absolute value of R 2 less than or equal to 20%) are found under some not unrealistic edge plasma conditions, but most of the input power is trapped in the outermost layer of the plasma. Implications of our results for fast wave current drive experiments are discussed

  4. A statistical calculation of the β- strength function

    International Nuclear Information System (INIS)

    Arvieu, R.; Haq, R.U.; Touchard, J.

    1976-01-01

    A microscopic calculation of the Gamow-Teller strength between the 0 + ground state of 208 Pb and the 1 + particle-hole states of 208 Bi assuming the particle-hole matrix elements as random numbers with some specified distribution, is described. Under certain conditions for the two-body matrix elements, a G.T. resonance occurs. The stability of this collective state along with the accompanying low energy β - -strength tail is studied for various samples of p-h matrix elements [fr

  5. Kinetic-energy functionals studied by surface calculations

    DEFF Research Database (Denmark)

    Vitos, Levente; Skriver, Hans Lomholt; Kollár, J.

    1998-01-01

    The self-consistent jellium model of metal surfaces is used to study the accuracy of a number of semilocal kinetic-energy functionals for independent particles. It is shown that the poor accuracy exhibited by the gradient expansion approximation and most of the semiempirical functionals in the lo...... density, high gradient limit may be subtantially improved by including locally a von Weizsacker term. Based on this, we propose a simple one-parameter Pade's approximation, which reproduces the exact Kohn-Sham surface kinetic energy over the entire range of metallic densities....

  6. 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.

  7. 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)

  8. Green function iterative solution of ground state wave function for Yukawa potential

    International Nuclear Information System (INIS)

    Zhang Zhao

    2003-01-01

    The newly developed single trajectory quadrature method is applied to solve central potentials. First, based on the series expansion method an exact analytic solution of the ground state for Hulthen potential and an approximate solution for Yukawa potential are obtained respectively. Second, the newly developed iterative method based on Green function defined by quadratures along the single trajectory is applied to solve Yukawa potential using the Coulomb solution and Hulthen solution as the trial functions respectively. The results show that a more proper choice of the trial function will give a better convergence. To further improve the convergence the iterative method is combined with the variational method to solve the ground state wave function for Yukawa potential, using variational solutions of the Coulomb and Hulthen potentials as the trial functions. The results give much better convergence. Finally, the obtained critical screen coefficient is applied to discuss the dissociate temperature of J/ψ in high temperature QGP

  9. Antisites in III-V semiconductors: Density functional theory calculations

    KAUST Repository

    Chroneos, A.; Tahini, Hassan Ali; Schwingenschlö gl, Udo; Grimes, R. W.

    2014-01-01

    as a function of the Fermi level and under different growth conditions. The formation energies of group III antisites (III V q) decrease with increasing covalent radius of the group V atom though not group III radius, whereas group V antisites (V I I I

  10. Basic concepts of Density Functional Theory: Electronic structure calculation

    International Nuclear Information System (INIS)

    Sharma, B. Indrajit

    2016-01-01

    We are looking for a material which possesses the required properties as demanded for technological applications. For this we have to repeat the preparation of the appropriate materials and its characterizations. So, before proceeding to experiments, one can study on computer generated structure and predict the properties of the desired material. To do this, a concept of Density Functional Theory comes out. (paper)

  11. 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.

  12. 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.

  13. 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

  14. 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.

  15. Challenging Density Functional Theory Calculations with Hemes and Porphyrins

    Science.gov (United States)

    de Visser, Sam P.; Stillman, Martin J.

    2016-01-01

    In this paper we review recent advances in computational chemistry and specifically focus on the chemical description of heme proteins and synthetic porphyrins that act as both mimics of natural processes and technological uses. These are challenging biochemical systems involved in electron transfer as well as biocatalysis processes. In recent years computational tools have improved considerably and now can reproduce experimental spectroscopic and reactivity studies within a reasonable error margin (several kcal·mol−1). This paper gives recent examples from our groups, where we investigated heme and synthetic metal-porphyrin systems. The four case studies highlight how computational modelling can correctly reproduce experimental product distributions, predicted reactivity trends and guide interpretation of electronic structures of complex systems. The case studies focus on the calculations of a variety of spectroscopic features of porphyrins and show how computational modelling gives important insight that explains the experimental spectra and can lead to the design of porphyrins with tuned properties. PMID:27070578

  16. Challenging Density Functional Theory Calculations with Hemes and Porphyrins

    Directory of Open Access Journals (Sweden)

    Sam P. de Visser

    2016-04-01

    Full Text Available In this paper we review recent advances in computational chemistry and specifically focus on the chemical description of heme proteins and synthetic porphyrins that act as both mimics of natural processes and technological uses. These are challenging biochemical systems involved in electron transfer as well as biocatalysis processes. In recent years computational tools have improved considerably and now can reproduce experimental spectroscopic and reactivity studies within a reasonable error margin (several kcal·mol−1. This paper gives recent examples from our groups, where we investigated heme and synthetic metal-porphyrin systems. The four case studies highlight how computational modelling can correctly reproduce experimental product distributions, predicted reactivity trends and guide interpretation of electronic structures of complex systems. The case studies focus on the calculations of a variety of spectroscopic features of porphyrins and show how computational modelling gives important insight that explains the experimental spectra and can lead to the design of porphyrins with tuned properties.

  17. 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).

  18. 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.

  19. The calculation for energy balance of heating plasmas by Alfven waves

    International Nuclear Information System (INIS)

    Long Yongxing; Ding Ning; He Qibing; Qu Wenxiao; Huang Lin; Qiu Xiaoming

    1992-10-01

    A numerical method for computing the energy balance of heating tokamak plasmas by Alfven waves is introduced. The results are in agreement with experiments. This method is not only simpler and more distinct but also considerably saving time in computation. It also can be used in kinetic problems with other types of radio frequency (RF) heating

  20. 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.

  1. Newton force from wave function collapse: speculation and test

    International Nuclear Information System (INIS)

    Diósi, Lajos

    2014-01-01

    The Diosi-Penrose model of quantum-classical boundary postulates gravity-related spontaneous wave function collapse of massive degrees of freedom. The decoherence effects of the collapses are in principle detectable if not masked by the overwhelming environmental decoherence. But the DP (or any other, like GRW, CSL) spontaneous collapses are not detectable themselves, they are merely the redundant formalism of spontaneous decoherence. To let DP collapses become testable physics, recently we extended the DP model and proposed that DP collapses are responsible for the emergence of the Newton gravitational force between massive objects. We identified the collapse rate, possibly of the order of 1/ms, with the rate of emergence of the Newton force. A simple heuristic emergence (delay) time was added to the Newton law of gravity. This non-relativistic delay is in peaceful coexistence with Einstein's relativistic theory of gravitation, at least no experimental evidence has so far surfaced against it. We derive new predictions of such a 'lazy' Newton law that will enable decisive laboratory tests with available technologies. The simple equation of 'lazy' Newton law deserves theoretical and experimental studies in itself, independently of the underlying quantum foundational considerations.

  2. The universal wave function interpretation of string theory

    International Nuclear Information System (INIS)

    Gang, Dr. Sha Zhi; Xiu, Rulin

    2016-01-01

    In this work, we will show that a deeper understanding of space-time provided by both quantum physics and general relativity can lead to a new way to understand string theory. This new way of understanding and applying string theory, the universal wave function interpretation of string theory (UWFIST), may yield to a more powerful string theory and testable prediction. We will show how to derive UWFIST and what new result we can obtain from UWFIST. We will demonstrate that UWFIST indicates that the observed space-time and all phenomena are the projections from the world-sheet hologram. UWFIST provides the possible source for dark energy and dark matter and the explanation about why the dark energy and dark matter is beyond the detection of our current detector. We will show that UWFIST may also yield correct prediction of the cosmological constant to be of the order 10-121 in the unit of Planck scale. It may also help us understand and derive the energy source for inflation and the flatness of our observed 4-dimensional universe. UWFIST may also make other testable predictions that may be detected by interferometers. We conclude that UWFIST has the potential to make string theory a more powerful physics theory that can yield testable predictions. It is worth further investigation by more physicists

  3. Relativistic form factors for clusters with nonrelativistic wave functions

    International Nuclear Information System (INIS)

    Mitra, A.N.; Kumari, I.

    1977-01-01

    Using a simple variant of an argument employed by Licht and Pagnamenta (LP) on the effect of Lorentz contraction on the elastic form factors of clusters with nonrelativistic wave functions, it is shown how their result can be generalized to inelastic form factors so as to produce (i) a symmetrical appearance of Lorentz contraction effects in the initial and final states, and (ii) asymptotic behavior in accord with dimensional scaling theories. A comparison of this result with a closely analogous parametric form obtained by Brodsky and Chertok from a propagator chain model leads, with plausible arguments, to the conclusion of an effective mass M for the cluster, with M 2 varying as the number n of the quark constituents, instead of as n 2 . A further generalization of the LP formula is obtained for an arbitrary duality-diagram vertex, again with asymptotic behavior in conformity with dimensional scaling. The practical usefulness of this approach is emphasized as a complementary tool to those of high-energy physics for phenomenological fits to data up to moderate values of q 2

  4. Shock Wave Propagation in Functionally Graded Mineralized Tissue

    Science.gov (United States)

    Nelms, Matthew; Hodo, Wayne; Livi, Ken; Browning, Alyssa; Crawford, Bryan; Rajendran, A. M.

    2017-06-01

    In this investigation, the effects of shock wave propagation in bone-like biomineralized tissue was investigated. The Alligator gar (Atractosteus spatula) exoskeleton is comprised of many disparate scales that provide a biological analog for potential design of flexible protective material systems. The gar scale is identified as a two-phase, (1) hydroxyapatite mineral and (2) collagen protein, biological composite with two distinct layers where a stiff, ceramic-like ganoine overlays a soft, highly ductile ganoid bone. Previous experimentations has shown significant softening under compressive loading and an asymmetrical stress-strain response for analogous mineralized tissues. The structural features, porosity, and elastic modulus were determined from high-resolution scanning electron microscopy, 3D micro-tomography, and dynamic nanoindentation experiments to develop an idealized computational model for FE simulations. The numerical analysis employed Gurson's yield criterion to determine the influence of porosity and pressure on material strength. Functional gradation of elastic moduli and certain structural features, such as the sawtooth interface, are explicitly modeled to study the plate impact shock profile for a full 3-D analysis using ABAQUS finite element software.

  5. 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.

  6. 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.

  7. Excited state artefacts in calculations of hadron 3-point functions

    International Nuclear Information System (INIS)

    Schaefer, Andreas

    2014-01-01

    High energy particle physics experiments, as presently conducted, e.g., at LHC, CERN, Geneva are among the most expensive human research efforts. At LHC protons are collided at very high energy resulting in the production of very many hadrons and a few rare particles, like the Higgs boson, the decay products of which one tries to identify reliably. For any such effort it is crucial to understand well the structure of protons and the interactions between its constituents, quarks and gluons. In addition, investigating hadron structure is also a prominent research area in its own right because QCD is one of the fundamental interactions of the standard model and its non-perturbative aspects are still only little understood. Lattice QCD has the potential to provide this information and in many aspects is complementary to direct experiments which can not address all aspects unambiguously. However, lattice QCD requires to take the combined limit of large volume, small lattice spacing, huge statistics and physical quark masses. The very substantial increase of computing power in recent years has allowed to reach the large volume and large statistics limit and in this project also the physical mass limit. (Other lattice collaborations addressing similar physics questions have reached the same limits in parallel, but this is not a problem, because one needs anyway independent confirmation with several lattice actions to be sure that the remaining artifacts are really under control.) The only limit which could not be reached so far is that of small enough lattice constants, see below. Let us note that there is a fundamental difference between lattice simulations which calculate known quantities, like masses, which are thus tests of QCD and the ideas of lattice QCD (which are already generally accepted) and lattice calculations for, e.g. Generalized Parton Distributions (GPDs), Transverse Momentum Parton distributions (TMDs), Double Distributions (DDs), Distribution Amplitudes

  8. OCOPTR, Minimization of Nonlinear Function, Variable Metric Method, Derivative Calculation. DRVOCR, Minimization of Nonlinear Function, Variable Metric Method, Derivative Calculation

    International Nuclear Information System (INIS)

    Nazareth, J. L.

    1979-01-01

    1 - Description of problem or function: OCOPTR and DRVOCR are computer programs designed to find minima of non-linear differentiable functions f: R n →R with n dimensional domains. OCOPTR requires that the user only provide function values (i.e. it is a derivative-free routine). DRVOCR requires the user to supply both function and gradient information. 2 - Method of solution: OCOPTR and DRVOCR use the variable metric (or quasi-Newton) method of Davidon (1975). For OCOPTR, the derivatives are estimated by finite differences along a suitable set of linearly independent directions. For DRVOCR, the derivatives are user- supplied. Some features of the codes are the storage of the approximation to the inverse Hessian matrix in lower trapezoidal factored form and the use of an optimally-conditioned updating method. Linear equality constraints are permitted subject to the initial Hessian factor being chosen correctly. 3 - Restrictions on the complexity of the problem: The functions to which the routine is applied are assumed to be differentiable. The routine also requires (n 2 /2) + 0(n) storage locations where n is the problem dimension

  9. 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.

  10. Antisites in III-V semiconductors: Density functional theory calculations

    KAUST Repository

    Chroneos, A.

    2014-07-14

    Density functional based simulation, corrected for finite size effects, is used to investigate systematically the formation of antisite defects in III-V semiconductors (III=Al, Ga, and In and V=P, As, and Sb). Different charge states are modelled as a function of the Fermi level and under different growth conditions. The formation energies of group III antisites (III V q) decrease with increasing covalent radius of the group V atom though not group III radius, whereas group V antisites (V I I I q) show a consistent decrease in formation energies with increase in group III and group V covalent radii. In general, III V q defects dominate under III-rich conditions and V I I I q under V-rich conditions. Comparison with equivalent vacancy formation energy simulations shows that while antisite concentrations are always dominant under stoichiometric conditions, modest variation in growth or doping conditions can lead to a significantly higher concentration of vacancies. © 2014 AIP Publishing LLC.

  11. Lithospheric Structure of the Arabian Shield from the Joint Inversion of Receiver Function and Surface-Wave Dispersion Observations

    National Research Council Canada - National Science Library

    Julia, Jordi; Ammon, Charles J; Herrimann, Robert B

    2006-01-01

    .... Receiver functions are primarily sensitive to shear-wave velocity contrasts and vertical travel times and surface-wave dispersion measurements are sensitive to vertical shear-wave velocity averages...

  12. Lithospheric Structure of the Arabian Shield From the Joint Inversion of Receiver Function and Surface-Wave Dispersion Observations

    National Research Council Canada - National Science Library

    Herrmann, Robert B; Julia, Jordi; Ammon, Charles J

    2007-01-01

    .... Receiver functions are primarily sensitive to shear-wave velocity contrast and vertical travel times and surface-wave dispersion measurements are sensitive to vertical shear-wave velocity averages...

  13. Benchmarking density-functional-theory calculations of rotational g tensors and magnetizabilities using accurate coupled-cluster calculations.

    Science.gov (United States)

    Lutnaes, Ola B; Teale, Andrew M; Helgaker, Trygve; Tozer, David J; Ruud, Kenneth; Gauss, Jürgen

    2009-10-14

    An accurate set of benchmark rotational g tensors and magnetizabilities are calculated using coupled-cluster singles-doubles (CCSD) theory and coupled-cluster single-doubles-perturbative-triples [CCSD(T)] theory, in a variety of basis sets consisting of (rotational) London atomic orbitals. The accuracy of the results obtained is established for the rotational g tensors by careful comparison with experimental data, taking into account zero-point vibrational corrections. After an analysis of the basis sets employed, extrapolation techniques are used to provide estimates of the basis-set-limit quantities, thereby establishing an accurate benchmark data set. The utility of the data set is demonstrated by examining a wide variety of density functionals for the calculation of these properties. None of the density-functional methods are competitive with the CCSD or CCSD(T) methods. The need for a careful consideration of vibrational effects is clearly illustrated. Finally, the pure coupled-cluster results are compared with the results of density-functional calculations constrained to give the same electronic density. The importance of current dependence in exchange-correlation functionals is discussed in light of this comparison.

  14. A nonlinear analytic function expansion nodal method for transient calculations

    Energy Technology Data Exchange (ETDEWEB)

    Joo, Han Gyn; Park, Sang Yoon; Cho, Byung Oh; Zee, Sung Quun [Korea Atomic Energy Research Institute, Taejon (Korea, Republic of)

    1998-12-31

    The nonlinear analytic function expansion nodal (AFEN) method is applied to the solution of the time-dependent neutron diffusion equation. Since the AFEN method requires both the particular solution and the homogeneous solution to the transient fixed source problem, the derivation of the solution method is focused on finding the particular solution efficiently. To avoid complicated particular solutions, the source distribution is approximated by quadratic polynomials and the transient source is constructed such that the error due to the quadratic approximation is minimized, In addition, this paper presents a new two-node solution scheme that is derived by imposing the constraint of current continuity at the interface corner points. The method is verified through a series of application to the NEACRP PWR rod ejection benchmark problems. 6 refs., 2 figs., 1 tab. (Author)

  15. A nonlinear analytic function expansion nodal method for transient calculations

    Energy Technology Data Exchange (ETDEWEB)

    Joo, Han Gyn; Park, Sang Yoon; Cho, Byung Oh; Zee, Sung Quun [Korea Atomic Energy Research Institute, Taejon (Korea, Republic of)

    1999-12-31

    The nonlinear analytic function expansion nodal (AFEN) method is applied to the solution of the time-dependent neutron diffusion equation. Since the AFEN method requires both the particular solution and the homogeneous solution to the transient fixed source problem, the derivation of the solution method is focused on finding the particular solution efficiently. To avoid complicated particular solutions, the source distribution is approximated by quadratic polynomials and the transient source is constructed such that the error due to the quadratic approximation is minimized, In addition, this paper presents a new two-node solution scheme that is derived by imposing the constraint of current continuity at the interface corner points. The method is verified through a series of application to the NEACRP PWR rod ejection benchmark problems. 6 refs., 2 figs., 1 tab. (Author)

  16. Wavelets as basis functions in electronic structure calculations

    International Nuclear Information System (INIS)

    Chauvin, C.

    2005-11-01

    This thesis is devoted to the definition and the implementation of a multi-resolution method to determine the fundamental state of a system composed of nuclei and electrons. In this work, we are interested in the Density Functional Theory (DFT), which allows to express the Hamiltonian operator with the electronic density only, by a Coulomb potential and a non-linear potential. This operator acts on orbitals, which are solutions of the so-called Kohn-Sham equations. Their resolution needs to express orbitals and density on a set of functions owing both physical and numerical properties, as explained in the second chapter. One can hardly satisfy these two properties simultaneously, that is why we are interested in orthogonal and bi-orthogonal wavelets basis, whose properties of interpolation are presented in the third chapter. We present in the fourth chapter three dimensional solvers for the Coulomb's potential, using not only the preconditioning property of wavelets, but also a multigrid algorithm. Determining this potential allows us to solve the self-consistent Kohn-Sham equations, by an algorithm presented in chapter five. The originality of our method consists in the construction of the stiffness matrix, combining a Galerkin formulation and a collocation scheme. We analyse the approximation properties of this method in case of linear Hamiltonian, such as harmonic oscillator and hydrogen, and present convergence results of the DFT for small electrons. Finally we show how orbital compression reduces considerably the number of coefficients to keep, while preserving a good accuracy of the fundamental energy. (author)

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

    International Nuclear Information System (INIS)

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

    2016-01-01

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

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

    Science.gov (United States)

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

    2016-08-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

    Hégely, Bence; Nagy, Péter R.; Kállay, Mihály, E-mail: kallay@mail.bme.hu [MTA-BME Lendület Quantum Chemistry Research Group, Department of Physical Chemistry and Materials Science, Budapest University of Technology and Economics, P.O. Box 91, H-1521 Budapest (Hungary); Ferenczy, György G. [Medicinal Chemistry Research Group, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Magyar tudósok körútja 2, H-1117 Budapest (Hungary); Department of Biophysics and Radiation Biology, Semmelweis University, Tűzoltó u. 37-47, H-1094 Budapest (Hungary)

    2016-08-14

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

  20. Stress wave calculations in composite plates using the fast Fourier transform.

    Science.gov (United States)

    Moon, F. C.

    1973-01-01

    The protection of composite turbine fan blades against impact forces has prompted the study of dynamic stresses in composites due to transient loads. The mathematical model treats the laminated plate as an equivalent anisotropic material. The use of Mindlin's approximate theory of crystal plates results in five two-dimensional stress waves. Three of the waves are flexural and two involve in-plane extensional strains. The initial value problem due to a transient distributed transverse force on the plate is solved using Laplace and Fourier transforms. A fast computer program for inverting the two-dimensional Fourier transform is used. Stress contours for various stresses and times after application of load are obtained for a graphite fiber-epoxy matrix composite plate. Results indicate that the points of maximum stress travel along the fiber directions.

  1. Distorted wave calculations for electron loss process induced by bare ion impact on biological targets

    International Nuclear Information System (INIS)

    Monti, J.M.; Tachino, C.A.; Hanssen, J.; Fojón, O.A.; Galassi, M.E.; Champion, C.; Rivarola, R.D.

    2014-01-01

    Distorted wave models are employed to investigate the electron loss process induced by bare ions on biological targets. The two main reactions which contribute to this process, namely, the single electron ionization as well as the single electron capture are here studied. In order to further assess the validity of the theoretical descriptions used, the influence of particular mechanisms are studied, like dynamic screening for the case of electron ionization and energy deposition on the target by the impacting projectile for the electron capture one. Results are compared with existing experimental data. - Highlights: ► Distorted wave models are used to investigate ion-molecule collisions. ► Differential and total cross-sections for capture and ionization are evaluated. ► The influence of dynamic screening is determined. ► Capture reaction dominates the mean energy deposited by the projectile on the target

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

    Science.gov (United States)

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

    2018-01-01

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

  3. Supersonic flow with shock waves. Monte-Carlo calculations for low density plasma. I

    International Nuclear Information System (INIS)

    Almenara, E.; Hidalgo, M.; Saviron, J. M.

    1980-01-01

    This Report gives preliminary information about a Monte Carlo procedure to simulate supersonic flow past a body of a low density plasma in the transition regime. A computer program has been written for a UNIVAC 1108 machine to account for a plasma composed by neutral molecules and positive and negative ions. Different and rather general body geometries can be analyzed. Special attention is played to tho detached shock waves growth In front of the body. (Author) 30 refs

  4. Application of the generalized multi structural (GMS) wave function to photoelectron spectra and electron scattering processes

    International Nuclear Information System (INIS)

    Nascimento, M.A.C. do

    1992-01-01

    A Generalized Multi Structural (GMS) wave function is presented which combines the advantages of the SCF-MO and VB models, preserving the classical chemical structures but optimizing the orbitals in a self-consistent way. This wave function is particularly suitable to treat situations where the description of the molecular state requires localized wave functions. It also provides a very convenient way of treating the electron correlation problem, avoiding large CI expansions. The final wave functions are much more compact and easier to interpret than the ones obtained by the conventional methods, using orthogonal orbitals. Applications of the GMS wave function to the study of the photoelectron spectra of the trans-glyoxal molecule and to electron impact excitation processes in the nitrogen molecule are presented as an illustration of the method. (author)

  5. 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.

  6. Structures and Stability of Metal Amidoboranes (MAB): Density Functional Calculations

    International Nuclear Information System (INIS)

    Li Cailin; Wu Chaoling; Chen Yungui; Zhou Jingjing; Zheng Xin; Pang Lijuan; Deng Gang

    2010-01-01

    Molecule geometry structures, frequencies, and energetic stabilities of ammonia borane (AB, NH 3 BH 3 ) and metal amidoboranes (MAB, MNH 2 BH 3 ), formed by substituting H atom in AB with one of main group metal atoms, have been investigated by density-functional theory and optimized at the B3LYP levels with 6-311G++ (3df, 3pd) basic set. Their structural parameters and infrared spectrum characteristic peaks have been predicted, which should be the criterion of a successfully synthesized material. Several parameters such as binding energies, vibrational frequencies, and the energy gaps between the HOMO and the LUMO have been adopted to characterize and evaluate their structure stabilities. It is also found that the binding energies and HOMO-LUMO energy gaps of the MAB obviously change with the substitution of the atoms. MgAB has the lowest binding energy and is easier to decompose than any other substitutional structures under same conditions, while CaAB has the highest chemical activity. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  7. A high-order finite-difference linear seakeeping solver tool for calculation of added resistance in waves

    DEFF Research Database (Denmark)

    Amini Afshar, Mostafa; Bingham, Harry B.; Read, Robert

    During recent years a computational strategy has been developed at the Technical University of Denmark for numerical simulation of water wave problems based on the high-order nite-dierence method, [2],[4]. These methods exhibit a linear scaling of the computational eort as the number of grid points...... increases. This understanding is being applied to develop a tool for predicting the added resistance (drift force) of ships in ocean waves. We expect that the optimal scaling properties of this solver will allow us to make a convincing demonstration of convergence of the added resistance calculations based...... on both near-eld and far-eld methods. The solver has been written inside a C++ library known as Overture [3], which can be used to solve partial dierential equations on overlapping grids based on the high-order nite-dierence method. The resulting code is able to solve, in the time domain, the linearised...

  8. Dissociative double ionization of H2 and D2: Comparison between experiment and Monte Carlo wave packet calculations

    DEFF Research Database (Denmark)

    Leth, Henriette Astrup; Madsen, Lars Bojer; Mølmer, Klaus

    2010-01-01

    Theoretical calculations on dissociative double ionization of H2 and D2 in short intense laser pulses using the Monte Carlo wave packet technique are presented for several different field intensities, wavelengths, and pulse durations. We find convincing agreement between theory and experimental...... results for the kinetic energy release spectra of the nuclei. Besides the correctly predicted spectra the Monte Carlo wave packet method offers insight into the nuclear dynamics during the pulse and makes it possible to address the origin of different structures observed in the spectra. Three......-photon resonances in the singly ionized molecule and charge-resonance-enhanced ionization are shown to be the main processes responsible for the observed nuclear energy distributions....

  9. Calculation of thermal-diffusion coefficients from plane-wave fluctuations in the heat energy density

    International Nuclear Information System (INIS)

    Palmer, B.J.

    1994-01-01

    A method to calculate the thermal diffusivity D T from spontaneous fluctuations in the local heat energy density is presented. Calculations of the thermal diffusivity are performed for the Lennard-Jones fluid, carbon dioxide, and water. The results for the Lennard-Jones fluid are in agreement with calculations of the thermal conductivity using Green-Kubo relations and nonequilibrium molecular-dynamics techniques. The results for carbon dioxide and water give thermal diffusivities within a factor of 2 of the experimental values

  10. Lagrange polynomial interpolation method applied in the calculation of the J({xi},{beta}) function

    Energy Technology Data Exchange (ETDEWEB)

    Fraga, Vinicius Munhoz; Palma, Daniel Artur Pinheiro [Centro Federal de Educacao Tecnologica de Quimica de Nilopolis, RJ (Brazil)]. E-mails: munhoz.vf@gmail.com; dpalma@cefeteq.br; Martinez, Aquilino Senra [Universidade Federal do Rio de Janeiro (UFRJ), RJ (Brazil). Coordenacao dos Programas de Pos-graduacao de Engenharia (COPPE) (COPPE). Programa de Engenharia Nuclear]. E-mail: aquilino@lmp.ufrj.br

    2008-07-01

    The explicit dependence of the Doppler broadening function creates difficulties in the obtaining an analytical expression for J function . The objective of this paper is to present a method for the quick and accurate calculation of J function based on the recent advances in the calculation of the Doppler broadening function and on a systematic analysis of its integrand. The methodology proposed, of a semi-analytical nature, uses the Lagrange polynomial interpolation method and the Frobenius formulation in the calculation of Doppler broadening function . The results have proven satisfactory from the standpoint of accuracy and processing time. (author)

  11. Lagrange polynomial interpolation method applied in the calculation of the J(ξ,β) function

    International Nuclear Information System (INIS)

    Fraga, Vinicius Munhoz; Palma, Daniel Artur Pinheiro; Martinez, Aquilino Senra

    2008-01-01

    The explicit dependence of the Doppler broadening function creates difficulties in the obtaining an analytical expression for J function . The objective of this paper is to present a method for the quick and accurate calculation of J function based on the recent advances in the calculation of the Doppler broadening function and on a systematic analysis of its integrand. The methodology proposed, of a semi-analytical nature, uses the Lagrange polynomial interpolation method and the Frobenius formulation in the calculation of Doppler broadening function . The results have proven satisfactory from the standpoint of accuracy and processing time. (author)

  12. Hadron-quark vertex function. Interconnection between 3D and 4D wave function

    International Nuclear Information System (INIS)

    Mitra, A.N.; Bhatnagar, S.

    1990-01-01

    Interconnection between 3D and 4D forms of Bethe-Salpeter equation (EBS) with a kernel depending on relative momenta is used to derive hadron-quark vertex function in Lorentz invariance form. The vertex function which is directly related to a 4D wave function satisfying a corresponding EBS determines the natural continuation outside mass surface for the entire momentum space and serves the basis for computing amplitudes of transitions through appropriate loop quark diagrams. Two applications (f p values for P→ll-bar and F π for n 0 +yy) are discussed briefly to illustrate this formalism. An attention is paid to the problem of complex amplitudes for quark loops with a larger number of external hadrons.A possible solution of the problem is proposed. 29 refs

  13. 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.

  14. 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.

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

    Energy Technology Data Exchange (ETDEWEB)

    Franz Gross, Alfred Stadler

    2010-09-01

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

  16. Symmetry analysis of many-body wave functions, with applications to the nuclear shell model

    International Nuclear Information System (INIS)

    Novoselsky, A.; Katriel, J.

    1995-01-01

    The weights of the different permutational symmetry components of a nonsymmetry-adapted many-particle wave function are evaluated in terms of the expectation values of the symmetric-group class sums. This facilitates the evaluation of the weights without the construction of a complete set of symmetry adapted functions. Subspace projection operators are introduced, to be used when prior knowledge about the symmetry-species composition of a wave function is available. The permutational weight analysis of a recursively angular-momentum coupled (shell model) wave function is presented as an illustration

  17. Relativistic invariance of dispersion-relations and their associated wave-operators and Green-functions

    International Nuclear Information System (INIS)

    Censor, Dan

    2010-01-01

    Identifying invariance properties helps in simplifying calculations and consolidating concepts. Presently the Special Relativistic invariance of dispersion relations and their associated scalar wave operators is investigated for general dispersive homogeneous linear media. Invariance properties of the four-dimensional Fourier-transform integrals is demonstrated, from which the invariance of the scalar Green-function is inferred. Dispersion relations and the associated group velocities feature in Hamiltonian ray tracing theory. The derivation of group velocities for moving media from the dispersion relation for these media at rest is discussed. It is verified that the group velocity concept satisfies the relativistic velocity-addition formula. In this respect it is considered to be 'real', i.e., substantial, physically measurable, and not merely a mathematical artifact. Conversely, if we assume the group velocity to be substantial, it follows that the dispersion relation must be a relativistic invariant. (orig.)

  18. 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.

  19. 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.

  20. Elasticity and wave velocity in fcc iron (austenite) at elevated temperatures - Experimental verification of ab-initio calculations.

    Science.gov (United States)

    Hutchinson, Bevis; Malmström, Mikael; Lönnqvist, Johan; Bate, Pete; Ehteshami, Hossein; Korzhavyi, Pavel A

    2018-07-01

    High temperature crystal elasticity constants for face centred cubic austenite are important for interpreting the ultrasonic properties of iron and steels but cannot be determined by normal single crystal methods. Values of these constants have recently been calculated using an ab-initio approach and the present work was carried out to test their applicability using laser-ultrasonic measurements. Steel samples having a known texture were examined at temperatures between 800 °C and 1100 °C to measure the velocity of longitudinal P-waves which were found to be in good agreement with modelled values. Copyright © 2018 Elsevier B.V. All rights reserved.

  1. Green's function Monte Carlo calculations of /sup 4/He

    Energy Technology Data Exchange (ETDEWEB)

    Carlson, J.A.

    1988-01-01

    Green's Function Monte Carlo methods have been developed to study the ground state properties of light nuclei. These methods are shown to reproduce results of Faddeev calculations for A = 3, and are then used to calculate ground state energies, one- and two-body distribution functions, and the D-state probability for the alpha particle. Results are compared to variational Monte Carlo calculations for several nuclear interaction models. 31 refs.

  2. An efficient Matlab script to calculate heterogeneous anisotropically elastic wave propagation in three dimensions

    Science.gov (United States)

    Boyd, O.S.

    2006-01-01

    We have created a second-order finite-difference solution to the anisotropic elastic wave equation in three dimensions and implemented the solution as an efficient Matlab script. This program allows the user to generate synthetic seismograms for three-dimensional anisotropic earth structure. The code was written for teleseismic wave propagation in the 1-0.1 Hz frequency range but is of general utility and can be used at all scales of space and time. This program was created to help distinguish among various types of lithospheric structure given the uneven distribution of sources and receivers commonly utilized in passive source seismology. Several successful implementations have resulted in a better appreciation for subduction zone structure, the fate of a transform fault with depth, lithospheric delamination, and the effects of wavefield focusing and defocusing on attenuation. Companion scripts are provided which help the user prepare input to the finite-difference solution. Boundary conditions including specification of the initial wavefield, absorption and two types of reflection are available. ?? 2005 Elsevier Ltd. All rights reserved.

  3. Reduced density matrix functional theory via a wave function based approach

    Energy Technology Data Exchange (ETDEWEB)

    Schade, Robert; Bloechl, Peter [Institute for Theoretical Physics, Clausthal University of Technology, Clausthal (Germany); Pruschke, Thomas [Institute for Theoretical Physics, University of Goettingen, Goettingen (Germany)

    2016-07-01

    We propose a new method for the calculation of the electronic and atomic structure of correlated electron systems based on reduced density matrix functional theory (rDMFT). The density-matrix functional is evaluated on the fly using Levy's constrained search formalism. The present implementation rests on a local approximation of the interaction reminiscent to that of dynamical mean field theory (DMFT). We focus here on additional approximations to the exact density-matrix functional in the local approximation and evaluate their performance.

  4. 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

  5. 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.

  6. Wave Optical Calculation of Probe Size in Low Energy Scanning Electron Microscope

    Czech Academy of Sciences Publication Activity Database

    Radlička, Tomáš

    2015-01-01

    Roč. 21, S4 (2015), s. 212-217 ISSN 1431-9276 R&D Projects: GA MŠk(CZ) LO1212 Institutional support: RVO:68081731 Keywords : scanning electron microscope * optical calculation Subject RIV: JA - Electronics ; Optoelectronics, Electrical Engineering Impact factor: 1.730, year: 2015

  7. The exact calculation of the e. m. field arising from the scattering of twodimensional electromagnetic waves at a perfectly conducting cylindrical surface of arbitrary shape

    NARCIS (Netherlands)

    Hoenders, B.J.

    1982-01-01

    The scattered field generated by the interaction of an incoming twodimensional electromagnetic wave with a cylindrical perfectly conducting surface is calculated. The scattered field is obtained in closed form.

  8. 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.

  9. Test of distorted wave kinematic coupling approximation calculations for knockout reactions

    International Nuclear Information System (INIS)

    Jain, A.K.

    1990-01-01

    A test has been devised to check the validity of conventional distorted-wave impulse approximation (DWIA) treatment of knockout reactions. The conventional DWIA formalism separates the three-body final state Schroedinger equation for a knockout reaction into two two-body Schroedinger equations by assuming an asymptotic constant value for the three-body coupling term commonly known as the kinematic coupling approximation (KCA). In the test case, which consists of an extreme asymmetric situation where one of the distorting optical potentials is assumed to vanish, the three-body final state Schroedinger equation can be solved exactly as a product of two two-body solutions using one particular set of relative coordinates. Large influence of the three-body coupling term is seen in the comparison of the exact and KCA results for (α,2α) and (p,pα) knockout reactions when the distorting optical potentials are weakly absorbing

  10. Ocean wave-radar modulation transfer functions from the West Coast experiment

    Science.gov (United States)

    Wright, J. W.; Plant, W. J.; Keller, W. C.; Jones, W. L.

    1980-01-01

    Short gravity-capillary waves, the equilibrium, or the steady state excitations of the ocean surface are modulated by longer ocean waves. These short waves are the predominant microwave scatterers on the ocean surface under many viewing conditions so that the modulation is readily measured with CW Doppler radar used as a two-scale wave probe. Modulation transfer functions (the ratio of the cross spectrum of the line-of-sight orbital speed and backscattered microwave power to the autospectrum of the line-of-sight orbital speed) were measured at 9.375 and 1.5 GHz (Bragg wavelengths of 2.3 and 13 cm) for winds up to 10 m/s and ocean wave periods from 2-18 s. The measurements were compared with the relaxation-time model; the principal result is that a source of modulation other than straining by the horizontal component of orbital speed, possibly the wave-induced airflow, is responsible for most of the modulation by waves of typical ocean wave period (10 s). The modulations are large; for unit coherence, spectra of radar images of deep-water waves should be proportional to the quotient of the slope spectra of the ocean waves by the ocean wave frequency.

  11. Wave functions, evolution equations and evolution kernels form light-ray operators of QCD

    International Nuclear Information System (INIS)

    Mueller, D.; Robaschik, D.; Geyer, B.; Dittes, F.M.; Horejsi, J.

    1994-01-01

    The widely used nonperturbative wave functions and distribution functions of QCD are determined as matrix elements of light-ray operators. These operators appear as large momentum limit of non-local hardron operators or as summed up local operators in light-cone expansions. Nonforward one-particle matrix elements of such operators lead to new distribution amplitudes describing both hadrons simultaneously. These distribution functions depend besides other variables on two scaling variables. They are applied for the description of exclusive virtual Compton scattering in the Bjorken region near forward direction and the two meson production process. The evolution equations for these distribution amplitudes are derived on the basis of the renormalization group equation of the considered operators. This includes that also the evolution kernels follow from the anomalous dimensions of these operators. Relations between different evolution kernels (especially the Altarelli-Parisi and the Brodsky-Lepage kernels) are derived and explicitly checked for the existing two-loop calculations of QCD. Technical basis of these resluts are support and analytically properties of the anomalous dimensions of light-ray operators obtained with the help of the α-representation of Green's functions. (orig.)

  12. Calculation of intensity factors using weight function theory for a transversely isotropic piezoelectric material

    International Nuclear Information System (INIS)

    Son, In Ho; An, Deuk Man

    2012-01-01

    In fracture mechanics, the weight function can be used for calculating stress intensity factors. In this paper, a two dimensional electroelastic analysis is performed on a transversely isotropic piezoelectric material with an open crack. A plane strain formulation of the piezoelectric problem is solved within the Leknitskii formalism. Weight function theory is extended to piezoelectric materials. The stress intensity factors and electric displacement intensity factor are calculated by the weight function theory

  13. 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.

  14. 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.

  15. Calculating the parameters of a synchronisation zone of the frequencies of counterpropagating waves of a laser gyro

    International Nuclear Information System (INIS)

    Bondarenko, Evgenii A

    2011-01-01

    Based on the analysis of a well-known system of equations describing the dynamics of a two-isotope laser gyro with an equal-Q resonator under conditions of its fine-tuning to the centre of the emission line and balanced currents in the discharge arms, we have derived the formulas for calculating the parameters of the synchronisation zone for the frequencies of counterpropagating electromagnetic waves generated in the device. The formulas make it possible to calculate the coordinates on the axis of the angular velocity of the left and right boundaries of the synchronisation zone, the coordinate of its centre and half-width. It follows from the analysis that, in the general case of the asymmetric linear coupling between the counterpropagating waves via backscattering, absorption, and transmission of radiation from the mirrors of the gyro, the left and right boundaries of the synchronisation zone are located at different distances with respect to the origin of coordinates, so that the centre of the region is displaced along the axis of the angular velocity. The analysis of the formulas also implies that the shift of the centre of the synchronisation zone and its half-width decrease with increasing medium gain.

  16. 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.

  17. Dispersion relation for Bernstein waves using a new transformation for the modified Bessel function

    International Nuclear Information System (INIS)

    Sato, Masumi

    1985-01-01

    Aitken's or Shanks' transformation of the exponent-modified Bessel function produces better approximations. Dispersion relations for the hybrid and Bernstein waves using these provide better thermal and parallel wavenumber corrections. They also predict more closely the evolution and mode-conversion of these waves. (author)

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

    Science.gov (United States)

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

    1992-01-01

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

  19. 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.

  20. Quasiparticle Green's function theory of the Josephson effect in chiral p-wave superconductor/diffusive normal metal/chiral p-wave superconductor junctions

    NARCIS (Netherlands)

    Sawa, Y.; Yokoyama, T.; Tanaka, Y.; Golubov, Alexandre Avraamovitch

    2007-01-01

    We study the Josephson effect in chiral p-wave superconductor/diffusive normal metal (DN)/chiral p-wave superconductor (CP/DN/CP) junctions using quasiclassical Green's function formalism with proper boundary conditions. The px+ipy-wave symmetry of superconducting order parameter is chosen which is

  1. A faster procedure for the calculation of the J({xi}, {beta}) function

    Energy Technology Data Exchange (ETDEWEB)

    Pinheiro Palma, Daniel Artur [Instituto Federal de Educacao, Ciencia e Tecnologia do Rio de Janeiro, 28630-050 Rio de Janeiro, RJ (Brazil); COPPE/UFRJ - Programa de Engenharia Nuclear, 21941-914 Rio de Janeiro, RJ (Brazil)], E-mail: dpalma@cefeteq.br; Senra Martinez, Aquilino [Instituto Federal de Educacao, Ciencia e Tecnologia do Rio de Janeiro, 28630-050 Rio de Janeiro, RJ (Brazil); COPPE/UFRJ - Programa de Engenharia Nuclear, 21941-914 Rio de Janeiro, RJ (Brazil)], E-mail: aquilino@lmp.ufrj.br

    2009-10-15

    One of the biggest difficulties in obtaining an analytical expression for the J({xi}, {beta}) function is its explicit dependence on the Doppler broadening function {psi}(x,{xi}). The objective of this paper is to present a method for the fast and accurate calculation for the J({xi}, {beta}) function based on the recent advances in the calculation of the Doppler broadening function and on a systematic analysis of its integrand. The methodology proposed uses an analytical formulation for the calculation of {psi}(x, {xi}) and a representation in series for error functions with complex argument. The results were satisfactory from the accuracy and processing time standpoint and are an option to other calculation methods found in the literature.

  2. A faster procedure for the calculation of the J(ξ, β) function

    International Nuclear Information System (INIS)

    Pinheiro Palma, Daniel Artur; Senra Martinez, Aquilino

    2009-01-01

    One of the biggest difficulties in obtaining an analytical expression for the J(ξ, β) function is its explicit dependence on the Doppler broadening function ψ(x,ξ). The objective of this paper is to present a method for the fast and accurate calculation for the J(ξ, β) function based on the recent advances in the calculation of the Doppler broadening function and on a systematic analysis of its integrand. The methodology proposed uses an analytical formulation for the calculation of ψ(x, ξ) and a representation in series for error functions with complex argument. The results were satisfactory from the accuracy and processing time standpoint and are an option to other calculation methods found in the literature.

  3. 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)

  4. Using Floquet periodicity to easily calculate dispersion curves and wave structures of homogeneous waveguides

    Science.gov (United States)

    Hakoda, Christopher; Rose, Joseph; Shokouhi, Parisa; Lissenden, Clifford

    2018-04-01

    Dispersion curves are essential to any guided-wave-related project. The Semi-Analytical Finite Element (SAFE) method has become the conventional way to compute dispersion curves for homogeneous waveguides. However, only recently has a general SAFE formulation for commercial and open-source software become available, meaning that until now SAFE analyses have been variable and more time consuming than desirable. Likewise, the Floquet boundary conditions enable analysis of waveguides with periodicity and have been an integral part of the development of metamaterials. In fact, we have found the use of Floquet boundary conditions to be an extremely powerful tool for homogeneous waveguides, too. The nuances of using periodic boundary conditions for homogeneous waveguides that do not exhibit periodicity are discussed. Comparisons between this method and SAFE are made for selected homogeneous waveguide applications. The COMSOL Multiphysics software is used for the results shown, but any standard finite element software that can implement Floquet periodicity (user-defined or built-in) should suffice. Finally, we identify a number of complex waveguides for which dispersion curves can be found with relative ease by using the periodicity inherent to the Floquet boundary conditions.

  5. 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.

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

    International Nuclear Information System (INIS)

    Chou, C-P; Lee, T K; Ho, C-M

    2009-01-01

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

  7. Heart rate calculation from ensemble brain wave using wavelet and Teager-Kaiser energy operator.

    Science.gov (United States)

    Srinivasan, Jayaraman; Adithya, V

    2015-01-01

    Electroencephalogram (EEG) signal artifacts are caused by various factors, such as, Electro-oculogram (EOG), Electromyogram (EMG), Electrocardiogram (ECG), movement artifact and line interference. The relatively high electrical energy cardiac activity causes EEG artifacts. In EEG signal processing the general approach is to remove the ECG signal. In this paper, we introduce an automated method to extract the ECG signal from EEG using wavelet and Teager-Kaiser energy operator for R-peak enhancement and detection. From the detected R-peaks the heart rate (HR) is calculated for clinical diagnosis. To check the efficiency of our method, we compare the HR calculated from ECG signal recorded in synchronous with EEG. The proposed method yields a mean error of 1.4% for the heart rate and 1.7% for mean R-R interval. The result illustrates that, proposed method can be used for ECG extraction from single channel EEG and used in clinical diagnosis like estimation for stress analysis, fatigue, and sleep stages classification studies as a multi-model system. In addition, this method eliminates the dependence of additional synchronous ECG in extraction of ECG from EEG signal process.

  8. Covariant two-particle wave functions for model quasipotentials admitting exact solutions

    International Nuclear Information System (INIS)

    Kapshaj, V.N.; Skachkov, N.B.

    1983-01-01

    Two formulations of quasipotential equations in the relativistic configurational representation are considered for the wave function of the internal motion of the bound system of two relativistic particles. Exact solutions of these equations are found for some model quasipotentials

  9. Covariant two-particle wave functions for model quasipotential allowing exact solutions

    International Nuclear Information System (INIS)

    Kapshaj, V.N.; Skachkov, N.B.

    1982-01-01

    Two formulations of quasipotential equations in the relativistic configurational representation are considered for the wave function of relative motion of a bound state of two relativistic particles. Exact solutions of these equations are found for some model quasipotentials

  10. 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)

  11. 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.

  12. 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.

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

    Science.gov (United States)

    Branson, David

    1979-01-01

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

  14. The meaning of the wave function in search of the ontology of quantum mechanics

    CERN Document Server

    Gao, Shan

    2017-01-01

    At the heart of quantum mechanics lies the wave function, a powerful but mysterious mathematical object which has been a hot topic of debate from its earliest stages. Covering much of the recent debate and providing a comprehensive and critical review of competing approaches, this ambitious text provides new, decisive proof of the reality of the wave function. Aiming to make sense of the wave function in quantum mechanics and to find the ontological content of the theory, this book explores new ontological interpretations of the wave function in terms of random discontinuous motion of particles. Finally, the book investigates whether the suggested quantum ontology is complete in solving the measurement problem and if it should be revised in the relativistic domain. A timely addition to the literature on the foundations of quantum mechanics, this book is of value to students and researchers with an interest in the philosophy of physics. Presents a concise introduction to quantum mechanics, including the c...

  15. Development of Calculation Module for Intake Retention Functions based on Occupational Intakes of Radionuclides

    Energy Technology Data Exchange (ETDEWEB)

    Noh, Siwan; Kwon, Tae-Eun; Lee, Jai-Ki [Hanyang Univ., Seoul (Korea, Republic of); Lee, Jong-Il; Kim, Jang-Lyul [Korea Atomic Energy Research Institute, Daejeon (Korea, Republic of)

    2014-10-15

    In internal dosimetry, intake retention and excretion functions are essential to estimate intake activity using bioassay sample such as whole body counter, lung counter, and urine sample. Even though ICRP (International Commission on Radiological Protection)provides the functions in some ICRP publications, it is needed to calculate the functions because the functions from the publications are provided for very limited time. Thus, some computer program are generally used to calculate intake retention and excretion functions and estimate intake activity. OIR (Occupational Intakes of Radionuclides) will be published soon by ICRP, which totally replaces existing internal dosimetry models and relevant data including intake retention and excretion functions. Thus, the calculation tool for the functions is needed based on OIR. In this study, we developed calculation module for intake retention and excretion functions based on OIR using C++ programming language with Intel Math Kernel Library. In this study, we developed the intake retention and excretion function calculation module based on OIR using C++ programing language.

  16. Development of Calculation Module for Intake Retention Functions based on Occupational Intakes of Radionuclides

    International Nuclear Information System (INIS)

    Noh, Siwan; Kwon, Tae-Eun; Lee, Jai-Ki; Lee, Jong-Il; Kim, Jang-Lyul

    2014-01-01

    In internal dosimetry, intake retention and excretion functions are essential to estimate intake activity using bioassay sample such as whole body counter, lung counter, and urine sample. Even though ICRP (International Commission on Radiological Protection)provides the functions in some ICRP publications, it is needed to calculate the functions because the functions from the publications are provided for very limited time. Thus, some computer program are generally used to calculate intake retention and excretion functions and estimate intake activity. OIR (Occupational Intakes of Radionuclides) will be published soon by ICRP, which totally replaces existing internal dosimetry models and relevant data including intake retention and excretion functions. Thus, the calculation tool for the functions is needed based on OIR. In this study, we developed calculation module for intake retention and excretion functions based on OIR using C++ programming language with Intel Math Kernel Library. In this study, we developed the intake retention and excretion function calculation module based on OIR using C++ programing language

  17. Calculation of the dielectric tensor for a generalized Lorentzian (kappa) distribution function

    International Nuclear Information System (INIS)

    Summers, D.; Xue, S.; Thorne, R.M.

    1994-01-01

    Expressions are derived for the elements of the dielectric tensor for linear waves propagating at an arbitrary angle to a uniform magnetic field in a fully hot plasma whose constituent particle species σ are modeled by generalized Lorentzian distribution functions. The expressions involve readily computable single integrals whose integrands involve only elementary functions, Bessel functions, and modified plasma dispersion functions, the latter being available in the form of finite algebraic series. Analytical forms for the integrals are derived in the limits λ→0 and λ→∞, where λ=(k perpendicular ρ Lσ ) 2 /2, with k perpendicular the component of wave vector perpendicular to the ambient magnetic field, and ρ Lσ the Larmor radius for the particle species σ. Consideration is given to the important limits of wave propagation parallel and perpendicular to the ambient magnetic field, and also to the cold plasma limit. Since most space plasmas are well modeled by generalized Lorentzian particle distribution functions, the results obtained in this paper provide a powerful tool for analyzing kinetic (micro-) instabilities in space plasmas in a very general context, limited only by the assumptions of linear plasma theory

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

    International Nuclear Information System (INIS)

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

    2011-01-01

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

  19. 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.

  20. 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