WorldWideScience

Sample records for wave function calculations

  1. Calculating scattering matrices by wave function matching

    Energy Technology Data Exchange (ETDEWEB)

    Zwierzycki, M. [Institute of Molecular Physics, Polish Academy of Sciences, Smoluchowskiego 17, 60-179 Poznan (Poland); Khomyakov, P.A.; Starikov, A.A.; Talanana, M.; Xu, P.X.; Karpan, V.M.; Marushchenko, I.; Brocks, G.; Kelly, P.J. [Faculty of Science and Technology and MESA+ Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AE Enschede (Netherlands); Xia, K. [Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100080 (China); Turek, I. [Institute of Physics of Materials, Academy of Sciences of the Czech Republic, 616 62 Brno (Czech Republic); Bauer, G.E.W. [Kavli Institute of NanoScience, Delft University of Technology, Lorentzweg 1, 2628 CJ Delft (Netherlands)

    2008-04-15

    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. Efficient wave-function matching approach for quantum transport calculations

    DEFF Research Database (Denmark)

    Sørensen, Hans Henrik Brandenborg; Hansen, Per Christian; Petersen, Dan Erik

    2009-01-01

    The wave-function matching (WFM) technique has recently been developed for the calculation of electronic transport in quantum two-probe systems. In terms of efficiency it is comparable to the widely used Green's function approach. The WFM formalism presented so far requires the evaluation of all ...

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

    Energy Technology Data Exchange (ETDEWEB)

    McKechnie, Scott [Cavendish Laboratory, Department of Physics, University of Cambridge, J J Thomson Avenue, Cambridge CB3 0HE (United Kingdom); Booth, George H. [Theory and Simulation of Condensed Matter, King’s College London, The Strand, London WC2R 2LS (United Kingdom); Cohen, Aron J. [Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW (United Kingdom); Cole, Jacqueline M., E-mail: jmc61@cam.ac.uk [Cavendish Laboratory, Department of Physics, University of Cambridge, J J Thomson Avenue, Cambridge CB3 0HE (United Kingdom); Argonne National Laboratory, 9700 S Cass Avenue, Argonne, Illinois 60439 (United States)

    2015-05-21

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

  4. Propriety of Approximation for Calculations of Nuclear Matrix Elements by Woods-Saxon Wave Functions

    CERN Document Server

    Utamuratov, R K; Nasirov, A K

    2005-01-01

    Single-particle matrix elements of nucleon transfer were calculated by Woods--Saxon potential wave functions and results are compared with ones calculated by spherical well approximation. The application of the approximation of the mean-field of nuclei at heavy-ion collisions by the spherical well, which is widely used in the model based on dinuclear concept, is proved.

  5. Calculating the fine structure of a Fabry-Perot resonator using spheroidal wave functions

    NARCIS (Netherlands)

    Zeppenfeld, M.; Pinkse, Pepijn Willemszoon Harry

    2010-01-01

    A new set of vector solutions to Maxwell’s equations based on solutions to the wave equation in spheroidal coordinates allows laser beams to be described beyond the paraxial approximation. Using these solutions allows us to calculate the complete first-order corrections in the short-wavelength limit

  6. Subspace accelerated inexact Newton method for large scale wave functions calculations in Density Functional Theory

    Energy Technology Data Exchange (ETDEWEB)

    Fattebert, J

    2008-07-29

    We describe an iterative algorithm to solve electronic structure problems in Density Functional Theory. The approach is presented as a Subspace Accelerated Inexact Newton (SAIN) solver for the non-linear Kohn-Sham equations. It is related to a class of iterative algorithms known as RMM-DIIS in the electronic structure community. The method is illustrated with examples of real applications using a finite difference discretization and multigrid preconditioning.

  7. Hybrid method for the precise calculation of the general dyadic Greens functions for SAW and leaky wave substrates.

    Energy Technology Data Exchange (ETDEWEB)

    Branch, Darren W.

    2008-05-01

    Recently, the generalized method for calculation of the 16-element Green's function for analysis of surface acoustic waves has proven crucial to develop more sophisticated transducers. The generalized Green's function provides a precise relationship between the acoustic stresses and electric displacement on the three mechanical displacements and electric potential. This generalized method is able to account for mass loading effects which is absent in the effective permittivity approach. However, the calculation is numerically intensive and may lead to numerical instabilities when solving for both the eigenvalues and eigenvectors simultaneously. In this work, the general eigenvalue problem was modified to eliminate the numerical instabilities in the solving procedure. An algorithm is also presented to select the proper eigenvalues rapidly to facilitate analysis for all types of acoustic propagation. The 4 x 4 Green's functions and effective permittivities were calculated for materials supporting Rayleigh, leaky, and leaky longitudinal waves as demonstration of the method.

  8. Spheroidal wave functions

    CERN Document Server

    Flammer, Carson

    2005-01-01

    Intended to facilitate the use and calculation of spheroidal wave functions, this applications-oriented text features a detailed and unified account of the properties of these functions. Addressed to applied mathematicians, mathematical physicists, and mathematical engineers, it presents tables that provide a convenient means for handling wave problems in spheroidal coordinates.Topics include separation of the scalar wave equation in spheroidal coordinates, angle and radial functions, integral representations and relations, and expansions in spherical Bessel function products. Additional subje

  9. 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.

  10. Distorted Wave Calculations and Applications

    Science.gov (United States)

    Bhatia, A. K.; Fisher, Richard R. (Technical Monitor)

    2000-01-01

    Physical properties such as temperature and electron density of solar plasma and other astrophysical objects can be inferred from EUV and X-ray emission lines observed from space. These lines are emitted when the higher states of an ion are excited by electron impact and then decay by photon emission. Excitation cross sections are required for the spectroscopic analyses of the observations and various approximations have been used to calculate the scattering functions. One of them which has been widely used is a distorted wave approximation. This approximation, along with its applications to solar observations, is discussed. The Bowen fluorescence mechanism and optical depth effects are also discussed. It is concluded that such calculations are reliable for highly charged ions and for high electron temperatures.

  11. 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)

    Yunta Carretero; 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.

  12. Yet another partial wave calculator

    Energy Technology Data Exchange (ETDEWEB)

    Greenwald, Daniel; Rauch, Johannes [TUM, Munich (Germany)

    2016-07-01

    We will present a new C++ library for partial wave analysis: YAP - yet another partial wave calculator. YAP is intended for amplitude analyses of the decays of spin-0 heavy mesons (principally B and D) to multiple (3, 4, etc.) pseudoscalar mesons but is not hard coded for such situations and is flexible enough to handle other decay scenarios. The library allows for both model dependent and model independent analysis methods. We introduce the software, and demonstrate examples for generating Monte Carlo data efficiently, and for analyzing data (both with the aid of the Bayesian Analysis Toolkit).

  13. 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...

  14. 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.

  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. 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....

  17. Derivation of force field parameters for SnO2-H2O surface systems from plane-wave density functional theory calculations.

    Science.gov (United States)

    Bandura, A V; Sofo, J O; Kubicki, J D

    2006-04-27

    Plane-wave density functional theory (DFT-PW) calculations were performed on bulk SnO2 (cassiterite) and the (100), (110), (001), and (101) surfaces with and without H2O present. A classical interatomic force field has been developed to describe bulk SnO2 and SnO2-H2O surface interactions. Periodic density functional theory calculations using the program VASP (Kresse et al., 1996) and molecular cluster calculations using Gaussian 03 (Frisch et al., 2003) were used to derive the parametrization of the force field. The program GULP (Gale, 1997) was used to optimize parameters to reproduce experimental and ab initio results. The experimental crystal structure and elastic constants of SnO2 are reproduced reasonably well with the force field. Furthermore, surface atom relaxations and structures of adsorbed H2O molecules agree well between the ab initio and force field predictions. H2O addition above that required to form a monolayer results in consistent structures between the DFT-PW and classical force field results as well.

  18. 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-wave...

  19. 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.

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

    Science.gov (United States)

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

    2015-01-07

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

  1. Semiclassical multicomponent wave function

    NARCIS (Netherlands)

    Mostovoy, M.V.

    1994-01-01

    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

  2. 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.

  3. Green's function calculation from equipartition theorem.

    Science.gov (United States)

    Perton, Mathieu; Sánchez-Sesma, Francisco José

    2016-08-01

    A method is presented to calculate the elastodynamic Green's functions by using the equipartition principle. The imaginary parts are calculated as the average cross correlations of the displacement fields generated by the incidence of body and surface waves with amplitudes weighted by partition factors. The real part is retrieved using the Hilbert transform. The calculation of the partition factors is discussed for several geometrical configurations in two dimensional space: the full-space, a basin in a half-space and for layered media. For the last case, it results in a fast computation of the full Green's functions. Additionally, if the contribution of only selected states is desired, as for instance the surface wave part, the computation is even faster. Its use for full waveform inversion may then be advantageous.

  4. 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...... a systematic downshift of the SIESTA transmission functions relative to the plane-wave results. The effect diminishes as the atomic orbital basis is enlarged; however, the convergence can be rather slow....

  5. 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.

  6. 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 input...

  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. 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...... description of the wave loads is very important in aeroelastic calculations especially in cases where the aerodynamic loads and damping are insignificant....

  9. Calculating the absorption of HF radio waves in the ionosphere

    Science.gov (United States)

    Zawdie, K. A.; Drob, D. P.; Siskind, D. E.; Coker, C.

    2017-06-01

    It has long been known that the ionospheric absorption of HF radio waves is dependent on the electron density in the ionosphere. This paper examines two aspects of the absorption calculation that have not been as thoroughly investigated. First, the correct method to calculate ionospheric absorption is explored; while the Sen Wyller ray trace formulation is generally cited as the best approximation in the D and E regions of the ionosphere, the Appleton-Hartree formulation is more consistent with the theory in the F region of the ionosphere. It is shown that either ray trace formulation can be used to calculate ionospheric absorption if the correct collision frequencies are utilized. Another frequently overlooked aspect of the attenuation calculation are the variations in the electron-neutral and electron-ion collision frequencies as a function of local time, season, latitude, and solar cycle. These variations result in differences on the order of 30% in the total ionospheric attenuation and should be included in absorption calculations.

  10. Multi-time wave functions

    Science.gov (United States)

    Lienert, Matthias; Petrat, Sören; Tumulka, Roderich

    2017-08-01

    In non-relativistic quantum mechanics of N particles in three spatial dimensions, the wave function ψ( q 1, …, q N , t) is a function of 3N position coordinates and one time coordinate. It is an obvious idea that in a relativistic setting, such functions should be replaced by ϕ((t 1, q 1), …, (tN, q N )), a function of N space-time points called a multi-time wave function because it involves N time variables. Its evolution is determined by N Schrödinger equations, one for each time variable; to ensure that simultaneous solutions to these N equations exist, the N Hamiltonians need to satisfy a consistency condition. This condition is automatically satisfied for non-interacting particles, but it is not obvious how to set up consistent multi-time equations with interaction. For example, interaction potentials (such as the Coulomb potential) make the equations inconsistent, except in very special cases. However, there have been recent successes in setting up consistent multi-time equations involving interaction, in two ways: either involving zero-range (δ potential) interaction or involving particle creation and annihilation. The latter equations provide a multi-time formulation of a quantum field theory. The wave function in these equations is a multi-time Fock function, i.e., a family of functions consisting of, for every n = 0, 1, 2, …, an n-particle wave function with n time variables. These wave functions are related to the Tomonaga-Schwinger approach and to quantum field operators, but, as we point out, they have several advantages.

  11. Shell Model Calculations of the D-State Admixture in the Ground-State Wave Functions of Tritium, HELIUM-3, and HELIUM-4 Using Various Realistic Potentials

    Science.gov (United States)

    Chiang, Pi-Chih

    Several different theoretical methods have been developed to investigate the ground-state properties of ^3H, ^3He, and ^4He nuclei. Previously, the properties of these nuclei have been investigated using variational and hyperspherical methods. However, the Faddeev method, which yields essentially exact results has been used for A = 3 and the coupled-cluster method for mass 4. The error inherent in the hyperspherical method is not known, so the development of alternative method may be useful. In this work we have developed a set of effective operators to be used in the shell-model calculations. The m-scheme shell-model method is used in a systematic study of the binding energy and D-state probability obtained for the ground state of ^3H, ^3He, and ^4He nuclei using a variety of realistic nucleon-nucleon potentials. Since the main contribution to the binding energy comes from the ^1S_0 and ^3S_1 -^3D_1 nucleon -nucleon channels, and the main contribution to the D-state probability comes from the ^3S _1-^3D_1 tensor interaction, we will include only these channels in our calculations. Furthermore, this restriction will allow us to compare our results with the Faddeev five -channel calculations in coordinate space for ^3 H and ^3He. For the trinucleon calculations, we find that our results are in substantial agreement with those of Faddeev calculations. The difference between our results and those of Faddeev calculations is found to be between -0.38 MeV and 0.19 MeV for the triton binding energy and between -0.6% and 0.0% for the triton ground-state D-state probability. For the mass 4 calculations, we compare our results with the published results of hyperspherical, variational, and coupled-cluster calculations. The agreement between this work and that of the URBANA group (48) and Goldhammer (51) is excellent for the binding energy calculations. Our systematic study shows the binding energy (without the static Coulomb contribution) of the alpha particle to be between

  12. An algorithm for the calculation of the partial wave expansion of the Coulomb-distorted plane wave

    Science.gov (United States)

    Hornyak, I.; Kruppa, A. T.

    2015-12-01

    The partial wave expansion of the Coulomb-distorted plane wave is determined by the help of the complex generalized hypergeometric function 2F2(a , a ; a + l + 1 , a - l ; z) . An algorithm for the calculation of 2F2(a , a ; a + l + 1 , a - l ; z) is created and it is implemented as a FORTRAN-90 code. The code is fast and its accuracy is 14 significant decimal digits.

  13. Derivation of Force field Parameters for SnO2-H2O Surface Systems from Plane-Wave Density Functional Theory Calculations

    Energy Technology Data Exchange (ETDEWEB)

    Wesolowski, David J [ORNL; Bandura, Andrei V. [St. Petersburg State University, St. Petersburg, Russia; Sofo, Jorge O. [Pennsylvania State University; Kubicki, James D. [Pennsylvania State University

    2006-01-01

    Plane-wave density functional theory (DFT-PW) calculations were performed on bulk SnO{sub 2} (cassiterite) and the (100), (110), (001), and (101) surfaces with and without H{sub 2}O present. A classical interatomic force field has been developed to describe bulk SnO{sub 2} and SnO{sub 2}-H{sub 2}O surface interactions. Periodic density functional theory calculations using the program VASP (Kresse et al., 1996) and molecular cluster calculations using Gaussian 03 (Frisch et al., 2003) were used to derive the parametrization of the force field. The program GULP (Gale, 1997) was used to optimize parameters to reproduce experimental and ab initio results. The experimental crystal structure and elastic constants of SnO{sub 2} are reproduced reasonably well with the force field. Furthermore, surface atom relaxations and structures of adsorbed H{sub 2}O molecules agree well between the ab initio and force field predictions. H{sub 2}O addition above that required to form a monolayer results in consistent structures between the DFT-PW and classical force field results as well.

  14. Fast calculation of spherical computer generated hologram using spherical wave spectrum method.

    Science.gov (United States)

    Jackin, Boaz Jessie; Yatagai, Toyohiko

    2013-01-14

    A fast calculation method for computer generation of spherical holograms in proposed. This method is based on wave propagation defined in spectral domain and in spherical coordinates. The spherical wave spectrum and transfer function were derived from boundary value solutions to the scalar wave equation. It is a spectral propagation formula analogous to angular spectrum formula in cartesian coordinates. A numerical method to evaluate the derived formula is suggested, which uses only N(logN)2 operations for calculations on N sampling points. Simulation results are presented to verify the correctness of the proposed method. A spherical hologram for a spherical object was generated and reconstructed successfully using the proposed method.

  15. Calculating wave-generated bottom orbital velocities from surface-wave parameters

    Science.gov (United States)

    Wiberg, P.L.; Sherwood, C.R.

    2008-01-01

    Near-bed wave orbital velocities and shear stresses are important parameters in many sediment-transport and hydrodynamic models of the coastal ocean, estuaries, and lakes. Simple methods for estimating bottom orbital velocities from surface-wave statistics such as significant wave height and peak period often are inaccurate except in very shallow water. This paper briefly reviews approaches for estimating wave-generated bottom orbital velocities from near-bed velocity data, surface-wave spectra, and surface-wave parameters; MATLAB code for each approach is provided. Aspects of this problem have been discussed elsewhere. We add to this work by providing a method for using a general form of the parametric surface-wave spectrum to estimate bottom orbital velocity from significant wave height and peak period, investigating effects of spectral shape on bottom orbital velocity, comparing methods for calculating bottom orbital velocity against values determined from near-bed velocity measurements at two sites on the US east and west coasts, and considering the optimal representation of bottom orbital velocity for calculations of near-bed processes. Bottom orbital velocities calculated using near-bed velocity data, measured wave spectra, and parametric spectra for a site on the northern California shelf and one in the mid-Atlantic Bight compare quite well and are relatively insensitive to spectral shape except when bimodal waves are present with maximum energy at the higher-frequency peak. These conditions, which are most likely to occur at times when bottom orbital velocities are small, can be identified with our method as cases where the measured wave statistics are inconsistent with Donelan's modified form of the Joint North Sea Wave Project (JONSWAP) spectrum. We define the 'effective' forcing for wave-driven, near-bed processes as the product of the magnitude of forcing times its probability of occurrence, and conclude that different bottom orbital velocity statistics

  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. Calculation of Diffusion Coefficients from Bounce Resonance with Magnetosonic Waves

    Science.gov (United States)

    Tao, X.; Li, X.; Lu, Q.; Dai, L.

    2015-12-01

    Theoretical bounce resonance diffusion coefficients for interactions between electrons and magnetosonic waves are calculated and validated using guiding-center test particle simulations. First, we compare the theoretical diffusion coefficients of Roberts and Schulz with test particle simulations and find perfect agreement. However, the theoretical diffusion coefficients of Roberts and Schulz assume waves to be present on the whole trajectories of particles; therefore, they are not directly applicable to magnetosonic waves, which are found to be confined to equatorial regions from observations. Second, we derive a new set of bounce-resonance diffusion coefficients, taking into consideration the equatorial confinement of magnetosonic waves. These new diffusion coefficients are also validated by test particle simulations. Using a previously published magnetosonic wave model, our results demonstrate that bounce-resonance diffusion mainly results in strong pitch angle scattering of energetic electrons even with a moderate wave amplitude of 50 pT. We conclude that bounce-resonance diffusion plays an important role in relativistic electron dynamics and should be incorporated into global radiation belt modeling.

  18. Calculation of the Poisson cumulative distribution function

    Science.gov (United States)

    Bowerman, Paul N.; Nolty, Robert G.; Scheuer, Ernest M.

    1990-01-01

    A method for calculating the Poisson cdf (cumulative distribution function) is presented. The method avoids computer underflow and overflow during the process. The computer program uses this technique to calculate the Poisson cdf for arbitrary inputs. An algorithm that determines the Poisson parameter required to yield a specified value of the cdf is presented.

  19. An atlas of functions: with equator, the atlas function calculator

    National Research Council Canada - National Science Library

    Oldham, Keith

    2008-01-01

    ... of arguments. The first edition of An Atlas of Functions, the product of collaboration between a mathematician and a chemist, appeared during an era when the programmable calculator was the workhorse for the numerical evaluation of functions. That role has now been taken over by the omnipresent computer, and therefore the second edition delegates this duty to Equator, the Atlas function calculator. This is a software program that, as well as carrying out other tasks, will calculate va...

  20. 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.

  1. Work Function Calculation For Hafnium- Barium System

    Directory of Open Access Journals (Sweden)

    K.A. Tursunmetov

    2015-08-01

    Full Text Available The adsorption process of barium atoms on hafnium is considered. A structural model of the system is presented and on the basis of calculation of interaction between ions dipole system the dependence of the work function on the coating.

  2. 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…

  3. Calculation of an axial temperature distribution using the reflection coefficient of an acoustic wave.

    Science.gov (United States)

    Červenka, Milan; Bednařík, Michal

    2015-10-01

    This work verifies the idea that in principle it is possible to reconstruct axial temperature distribution of fluid employing reflection or transmission of acoustic waves. It is assumed that the fluid is dissipationless and its density and speed of sound vary along the wave propagation direction because of the fluid temperature distribution. A numerical algorithm is proposed allowing for calculation of the temperature distribution on the basis of known frequency characteristics of reflection coefficient modulus. Functionality of the algorithm is illustrated on a few examples, its properties are discussed.

  4. Rapid calculation of acoustic fields from arbitrary continuous-wave sources.

    Science.gov (United States)

    Treeby, Bradley E; Budisky, Jakub; Wise, Elliott S; Jaros, Jiri; Cox, B T

    2018-01-01

    A Green's function solution is derived for calculating the acoustic field generated by phased array transducers of arbitrary shape when driven by a single frequency continuous wave excitation with spatially varying amplitude and phase. The solution is based on the Green's function for the homogeneous wave equation expressed in the spatial frequency domain or k-space. The temporal convolution integral is solved analytically, and the remaining integrals are expressed in the form of the spatial Fourier transform. This allows the acoustic pressure for all spatial positions to be calculated in a single step using two fast Fourier transforms. The model is demonstrated through several numerical examples, including single element rectangular and spherically focused bowl transducers, and multi-element linear and hemispherical arrays.

  5. Calculating track thrust with track functions

    Science.gov (United States)

    Chang, Hsi-Ming; Procura, Massimiliano; Thaler, Jesse; Waalewijn, Wouter J.

    2013-08-01

    In e+e- event shapes studies at LEP, two different measurements were sometimes performed: a “calorimetric” measurement using both charged and neutral particles and a “track-based” measurement using just charged particles. Whereas calorimetric measurements are infrared and collinear safe, and therefore calculable in perturbative QCD, track-based measurements necessarily depend on nonperturbative hadronization effects. On the other hand, track-based measurements typically have smaller experimental uncertainties. In this paper, we present the first calculation of the event shape “track thrust” and compare to measurements performed at ALEPH and DELPHI. This calculation is made possible through the recently developed formalism of track functions, which are nonperturbative objects describing how energetic partons fragment into charged hadrons. By incorporating track functions into soft-collinear effective theory, we calculate the distribution for track thrust with next-to-leading logarithmic resummation. Due to a partial cancellation between nonperturbative parameters, the distributions for calorimeter thrust and track thrust are remarkably similar, a feature also seen in LEP data.

  6. Calculation of station body wave magnitude—an alternative suggestion

    Science.gov (United States)

    Radzyner, Y.; Ben Horin, Y.; Steinberg, D. M.

    2017-11-01

    The International Data Center (IDC) routinely calculates an adapted version of the body wave magnitude mb as part of the verification regime of the Comprehensive Nuclear-Test Ban Treaty (CTBT). Improving the consistency of the magnitude scale will improve the efficiency of the CTBT verification regime. In this work, based on the analysis of the station magnitude residuals reported by the IDC, we propose a model in which the station magnitude depends on (1 + a)log (A/T) instead of log (A/T) where a is a station specific correction. It is demonstrated, based on an analysis of IDC data and simulation, that the improvement achieved in the magnitude consistency is not a statistical artefact of the averaging process used in the estimation of the network magnitude. In this work, we calculate the station parameters for all 146 active seismic stations currently analysed by the IDC. With these parameters we achieve an average reduction of 30 per cent in the magnitude residual.

  7. PyTransport: Calculate inflationary correlation functions

    Science.gov (United States)

    Mulryne, David J.; Ronayne, John W.

    2017-10-01

    PyTransport calculates the 2-point and 3-point function of inflationary perturbations produced during multi-field inflation. The core of PyTransport is C++ code which is automatically edited and compiled into a Python module once an inflationary potential is specified. This module can then be called to solve the background inflationary cosmology as well as the evolution of correlations of inflationary perturbations. PyTransport includes two additional modules written in Python, one to perform the editing and compilation, and one containing a suite of functions for common tasks such as looping over the core module to construct spectra and bispectra.

  8. 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.

  9. Method of Calculation of Crown Wall Stability in Oblique Waves

    DEFF Research Database (Denmark)

    Burcharth, Hans F.

    2007-01-01

    The wave loading along a structure exposed to oblique waves varies in time and space. Despite of this, the wave generated pressures are usually recorded by gauges only in one position of the wall (more gauges densily spaced is regarded as one position).......The wave loading along a structure exposed to oblique waves varies in time and space. Despite of this, the wave generated pressures are usually recorded by gauges only in one position of the wall (more gauges densily spaced is regarded as one position)....

  10. The p-Wave Strength Function

    OpenAIRE

    Izumi, FURUOYA; Department of Physics, Hosei University

    1982-01-01

    The effect of the intermediate structure, the doorway state, on the overall aspect of the p-wave strength function plotted with respect to mass number is investigated. Our qualitative method is analogous to that used by Block and Feshbach in their investigation on the s-wave strength function. It is shown that low values in the p-wave strength function near A=50 and A=160 can be explained by our theory. In particular it is found that the change of the number of doorway states contributing to ...

  11. Wave Normal and Poynting Vector Calculations using the Cassini Radio and Plasma Wave Instrument

    Science.gov (United States)

    Hospodarsky, G. B.; Averkamp, T. F.; Kurth, W. S.; Gurnett, D. A.; Dougherty, M.; Inan, Umran; Wood, Troy

    2001-01-01

    Wave normal and Poynting vector measurements from the Cassini radio and plasma wave instrument (RPWS) are used to examine the propagation characteristics of various plasma waves during the Earth flyby on August 18, 1999. Using the five-channel waveform receiver (WFR), the wave normal vector is determined using the Means method for a lightning-induced whistler, equatorial chorus, and a series of low-frequency emissions observed while Cassini was in the magnetosheath. The Poynting vector for these emissions is also calculated from the five components measured by the WFR. The propagation characteristics of the lightning-induced whistler were found to be consistent with the whistler wave mode of propagation, with propagation antiparallel to the magnetic field (southward) at Cassini. The sferic associated with this whistler was observed by both Cassini and the Stanford VLF group at the Palmer Station in Antarctica. Analysis of the arrival direction of the sferic at the Palmer Station suggests that the lightning stroke is in the same sector as Cassini. Chorus was observed very close (within a few degrees) to the magnetic equator during the flyby. The chorus was found to propagate primarily away from the magnetic equator and was observed to change direction as Cassini crossed the magnetic equator. This suggests that the source region of the chorus is very near the magnetic equator. The low-frequency emission in the magnetosheath has many of the characteristics of lion roars. The average value of the angle between the wave normal vector and the local magnetic field was found to be 16 degrees, and the emissions ranged in frequency from 0. 19 to 0.75 f(sub ce), where f(sub ce) is the electron cyclotron frequency. The wave normal vectors of these waves were primarily in one direction for each individual burst (either parallel or antiparallel to the local field) but varied in direction throughout the magnetosheath. This suggests that the sources of the emissions are far from

  12. Electronic levels and electrical response of periodic molecular structures from plane-wave orbital-dependent calculations

    Science.gov (United States)

    Li, Yanli; Dabo, Ismaila

    2011-10-01

    Plane-wave electronic-structure predictions based upon orbital-dependent density-functional theory (OD-DFT) approximations, such as hybrid density-functional methods and self-interaction density-functional corrections, are severely affected by computational inaccuracies in evaluating electron interactions in the plane-wave representation. These errors arise from divergence singularities in the plane-wave summation of electrostatic and exchange interaction contributions. Auxiliary-function corrections are reciprocal-space countercharge corrections that cancel plane-wave singularities through the addition of an auxiliary function to the point-charge electrostatic kernel that enters into the expression of interaction terms. At variance with real-space countercharge corrections that are employed in the context of density-functional theory (DFT), reciprocal-space corrections are computationally inexpensive, making them suited to more demanding OD-DFT calculations. Nevertheless, there exists much freedom in the choice of auxiliary functions and various definitions result in different levels of performance in eliminating plane-wave inaccuracies. In this work we derive exact point-charge auxiliary functions for the description of molecular structures of arbitrary translational symmetry, including the yet unaddressed one-dimensional case. In addition, we provide a critical assessment of different reciprocal-space countercharge corrections and demonstrate the improved accuracy of point-charge auxiliary functions in predicting the electronic levels and electrical response of conjugated polymers from plane-wave OD-DFT calculations.

  13. 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.)

  14. DFT LCAO and plane wave calculations of SrZrO3

    Science.gov (United States)

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

    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 SrZrO3 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 SrZrO3 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.

  15. Analytical calculation for the gluon fragmentation into spin-triplet S -wave quarkonium

    Science.gov (United States)

    Zhang, Peng; Ma, Yan-Qing; Chen, Qian; Chao, Kuang-Ta

    2017-11-01

    Fragmentation is the dominant mechanism for hadron production with high transverse momentum. For spin-triplet S -wave heavy quarkonium production, contribution of gluon fragmenting to color-singlet channel has been numerically calculated since 1993. However, there is still no analytic expression available up to now because of its complexity. In this paper, we calculate both polarization-summed and polarized fragmentation functions of gluon fragmenting to a heavy quark-antiquark pair with quantum number S3 1 [1 ] . Our calculations are performed in two different frameworks. One is the widely used nonrelativistic QCD factorization, and the other is the newly proposed soft gluon factorization. In either case, we calculate at both leading order and next-to-leading order in velocity expansion. All of our final results are presented in terms of compact analytic expressions.

  16. Applicability of various wave movement theories for calculating hydrobiotechnical constructions in the conditions of relative shoal

    Directory of Open Access Journals (Sweden)

    Pilyaev Sergey Ivanovich

    2014-03-01

    Full Text Available Technological features of cultural reproduction of seafood presuppose the use of hydrobiotechnical constructions. Calculations of the loadings and impacts on sea hydrobiotechnical constructions demand a reasonable choice of a hydromechanical theory of wave movement. In the article the theories of two-dimensional regular linear and nonlinear waves are considered: the theory of small amplitude waves; Stokes' wave theory (the second order of approximation; the theory of final height waves of the first, second and third order of approximation. The dependences for determining speeds and accelerations of liquid particles are given. The comparison results of various theories of regular waves and fields of their application are stated. The authors offer the expressions for engineering calculations of kinematic characteristics of regular waves at a final depth. In recent years, cage culture fishery has received the predominant development in marine aquaculture, because its creation do not require large investments. Calculation of loads and impacts of waves on the shore hydraulic structures under extreme conditions require justified choice of hydro-mechanical theory of wave motions. This article gives a comparison of the various theories of regular waves, both linear and nonlinear and evaluates the applicability of them from the point of view of engineering use and actual conditions. However, the theory of small amplitude waves is widespread both in theoretical studies and engineering application, due to its sufficient simplicity and the fact that the linearity of the theory of small amplitude waves allows using the method of summing elementary solutions in the process of finding potential wave motion. The choice of one or another wave theory in marine facilities calculations of regular waves impact depends on the type of design, ease of using wave theory in calculations, type of the considered impact, applicability of the different wave theories in order

  17. Improved algorithm for calculating the Chandrasekhar function

    Science.gov (United States)

    Jablonski, A.

    2013-02-01

    Theoretical models of electron transport in condensed matter require an effective source of the Chandrasekhar H(x,omega) function. A code providing the H(x,omega) function has to be both accurate and very fast. The current revision of the code published earlier [A. Jablonski, Comput. Phys. Commun. 183 (2012) 1773] decreased the running time, averaged over different pairs of arguments x and omega, by a factor of more than 20. The decrease of the running time in the range of small values of the argument x, less than 0.05, is even more pronounced, reaching a factor of 30. The accuracy of the current code is not affected, and is typically better than 12 decimal places. New version program summaryProgram title: CHANDRAS_v2 Catalogue identifier: AEMC_v2_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEMC_v2_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC license, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 976 No. of bytes in distributed program, including test data, etc.: 11416 Distribution format: tar.gz Programming language: Fortran 90 Computer: Any computer with a Fortran 90 compiler Operating system: Windows 7, Windows XP, Unix/Linux RAM: 0.7 MB Classification: 2.4, 7.2 Catalogue identifier of previous version: AEMC_v1_0 Journal reference of previous version: Comput. Phys. Commun. 183 (2012) 1773 Does the new version supersede the old program: Yes Nature of problem: An attempt has been made to develop a subroutine that calculates the Chandrasekhar function with high accuracy, of at least 10 decimal places. Simultaneously, this subroutine should be very fast. Both requirements stem from the theory of electron transport in condensed matter. Solution method: Two algorithms were developed, each based on a different integral representation of the Chandrasekhar function. The final algorithm is edited by mixing these two

  18. Explicitly correlated wave function for a boron atom

    CERN Document Server

    Puchalski, Mariusz; Pachucki, Krzysztof

    2015-01-01

    We present results of high-precision calculations for a boron atom's properties using wave functions expanded in the explicitly correlated Gaussian basis. We demonstrate that the well-optimized 8192 basis functions enable a determination of energy levels, ionization potential, and fine and hyperfine splittings in atomic transitions with nearly parts per million precision. The results open a window to a spectroscopic determination of nuclear properties of boron including the charge radius of the proton halo in the $^8$B nucleus.

  19. 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.

  20. Geometric entanglement in the Laughlin wave function

    Science.gov (United States)

    Zhang, Jiang-Min; Liu, Yu

    2017-08-01

    We study numerically the geometric entanglement in the Laughlin wave function, which is of great importance in condensed matter physics. The Slater determinant having the largest overlap with the Laughlin wave function is constructed by an iterative algorithm. The logarithm of the overlap, which is a geometric quantity, is then taken as a geometric measure of entanglement. It is found that the geometric entanglement is a linear function of the number of electrons to a good extent. This is especially the case for the lowest Laughlin wave function, namely the one with filling factor of 1/3. Surprisingly, the linear behavior extends well down to the smallest possible value of the electron number, namely, N = 2. The constant term does not agree with the expected topological entropy. In view of previous works, our result indicates that the relation between geometric entanglement and topological entropy is very subtle.

  1. 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.

  2. Monte Carlo variational study of Be: A survey of correlated wave functions

    Science.gov (United States)

    Moskowitz, Jules W.; Schmidt, K. E.; Lee, M. A.; Kalos, M. H.

    1982-01-01

    Using the Metropolis Monte Carlo integration technique, we calculate upper bounds to the correlation energy of a Be atom for a variety of wave functions. With this method, it is simple to treat unconventional wave functions, including those which depend on the interelectronic distance rij. We obtain about 40% of the correlation energy by using only a simple two-parameter Jastrow function of rij with a single Slater determinant of Hartree-Fock orbitals. A four configuration wave function with this Jastrow function yields 87% of the correlation energy. Several wave functions derived from nonvariational methods are shown to give no correlation energy when used in a strictly variational computation.

  3. 21 CFR 868.1880 - Pulmonary-function data calculator.

    Science.gov (United States)

    2010-04-01

    ... 21 Food and Drugs 8 2010-04-01 2010-04-01 false Pulmonary-function data calculator. 868.1880... (CONTINUED) MEDICAL DEVICES ANESTHESIOLOGY DEVICES Diagnostic Devices § 868.1880 Pulmonary-function data calculator. (a) Identification. A pulmonary-function data calculator is a device used to calculate pulmonary...

  4. Multifractal wave functions of simple quantum maps.

    Science.gov (United States)

    Martin, John; García-Mata, Ignacio; Giraud, Olivier; Georgeot, Bertrand

    2010-10-01

    We study numerically multifractal properties of two models of one-dimensional quantum maps: a map with pseudointegrable dynamics and intermediate spectral statistics and a map with an Anderson-like transition recently implemented with cold atoms. Using extensive numerical simulations, we compute the multifractal exponents of quantum wave functions and study their properties, with the help of two different numerical methods used for classical multifractal systems (box-counting and wavelet methods). We compare the results of the two methods over a wide range of values. We show that the wave functions of the Anderson map display a multifractal behavior similar to eigenfunctions of the three-dimensional Anderson transition but of a weaker type. Wave functions of the intermediate map share some common properties with eigenfunctions at the Anderson transition (two sets of multifractal exponents, with similar asymptotic behavior), but other properties are markedly different (large linear regime for multifractal exponents even for strong multifractality, different distributions of moments of wave functions, and absence of symmetry of the exponents). Our results thus indicate that the intermediate map presents original properties, different from certain characteristics of the Anderson transition derived from the nonlinear sigma model. We also discuss the importance of finite-size effects.

  5. Electronic Structure of Matter Wave Functions and Density Functionals.

    CERN Document Server

    Kohn, W

    1999-01-01

    Since the 1920's Schroedinger wave functions have been the principal theoretical concept for understanding and computing the electronic structure of matter. More recently, Density Functional Theory (DFT), couched in terms of the electronic density distribution, n(r), has provided a new perspective and new computational possibilities, especially for systems consisting of very many (up to ~1000) atoms. In this talk some fundamental limitations of wave function methods for very-many-atom-systems will be discussed. The DFT approach will be explained together with some physical/chemical applications and a discussion of its strenghts and weaknesses.

  6. 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.

  7. 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....

  8. Estimated Pulse Wave Velocity Calculated from Age and Mean Arterial Blood Pressure

    DEFF Research Database (Denmark)

    Greve, S. V.; Laurent, Stéphane; Olsen, M. H.

    2016-01-01

    In a recently published paper, Greve et al [J Hypertens 2016;34:1279-1289] investigate whether the estimated carotid-femoral pulse wave velocity (ePWV), calculated using an equation derived from the relationship between carotid-femoral pulse wave velocity (cfPWV), age, and blood pressure, predicts...

  9. Calculation of optical-waveguide grating characteristics using Green's functions and Dyson's equation

    DEFF Research Database (Denmark)

    Rindorf, Lars Henning; Mortensen, Asger

    2006-01-01

    We present a method for calculating the transmission spectra, dispersion, and time delay characteristics of optical-waveguide gratings based on Green's functions and Dyson's equation. Starting from the wave equation for transverse electric modes we show that the method can solve exactly both...

  10. Water waves, fixed cylinders and floating spheres: fully nonlinear diffraction calculations compared to detailed experiments

    NARCIS (Netherlands)

    Ballast, A.

    2004-01-01

    To increase the capabilities of the computer calculations a computer code for fully nonlinear potential calculations with water waves and floating bodies had been developed earlier. It uses a boundary integral equation formulation, which is discretized to give a higher order panel method. In the

  11. Orbital dependent functionals: An atom projector augmented wave method implementation

    Science.gov (United States)

    Xu, Xiao

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

  12. Probing hadron wave functions in Lattice QCD

    CERN Document Server

    Alexandrou, C; Tsapalis, A; Forcrand, Ph. de

    2002-01-01

    Gauge-invariant equal-time correlation functions are calculated in lattice QCD within the quenched approximation and with two dynamical quark species. These correlators provide information on the shape and multipole moments of the pion, the rho, the nucleon and the $\\Delta$.

  13. Plausible Suggestion for a Deterministic Wave Function

    OpenAIRE

    Schulz, Petra

    2006-01-01

    A deterministic axial vector model for photons is presented which is suitable also for particles. During a rotation around an axis the deterministic wave function a has the following form a = ws r exp(+-i wb t). ws is either the axial or scalar spin rotation frequency (the latter is proportional to the mass), r radius of the orbit (also amplitude of a vibration arising later from the interaction by fusing of two oppositely circling photons), wb orbital angular frequency (proportional to the v...

  14. Extracting Supersymmetry-Breaking Effects from Wave-Function Renormalization

    CERN Document Server

    Giudice, Gian Francesco

    1998-01-01

    We show that in theories in which supersymmetry breaking is communicated by renormalizable perturbative interactions, it is possible to extract the soft terms for the observable fields from wave-function renormalization. Therefore all the information about soft terms can be obtained from anomalous dimensions and beta functions, with no need to further compute any Feynman diagram. This method greatly simplifies calculations which are rather involved if performed in terms of component fields. For illustrative purposes we reproduce known results of theories with gauge-mediated supersymmetry breaking. We then use our method to obtain new results of phenomenological importance. We calculate the next-to-leading correction to the Higgs mass parameters, the two-loop soft terms induced by messenger-matter superpotential couplings, and the soft terms generated by messengers belonging to vector supermultiplets.

  15. The Effect of Using Graphing Calculators in Complex Function Graphs

    Science.gov (United States)

    Ocak, Mehmet Akif

    2008-01-01

    This study investigates the role of graphing calculators in multiple representations for knowledge transfer and the omission of oversimplification in complex function graphs. The main aim is to examine whether graphing calculators were used efficiently to see different cases and multiple perspectives among complex function graphs, or whether…

  16. 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.

  17. Wave Propagation Characteristics in Functionally Graded Double-Beams

    Directory of Open Access Journals (Sweden)

    Fatih Karacam

    2017-09-01

    Full Text Available The wave propagation characteristics of functionally graded (FG double-beams are investigated by use of Euler-Bernoulli beam theory. Two beams are connected by a Winkler foundation. The wave propagation characteristics like frequency, phase and group velocities are obtained for different wave numbers and material properties. Four frequencies are obtained for functionally graded double-beam system. It is obtained that flexural and axial waves are coupled for FG double-beams.

  18. 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

  19. 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.

  20. Lossless compression of wave function information using matrix factorization: A "gzip" for quantum chemistry.

    Science.gov (United States)

    Taylor, Peter R

    2013-08-21

    We propose the use of the singular value decomposition to decrease the storage required for wave function information. The specific case considered is determinantal full configuration interaction, but the same technique is readily applicable to truncated configuration interaction and coupled-cluster calculations of various types; as we discuss this is a reformulation of approximate methods that have been in use for some time, but our approach eliminates those approximations. Numerical examples support the contention that considerable compression of the wave function is possible without significant loss of accuracy: as expected a considerable amount of the information contained in the full CI wave function is redundant.

  1. Regularity and approximability of electronic wave functions

    CERN Document Server

    Yserentant, Harry

    2010-01-01

    The electronic Schrödinger equation describes the motion of N-electrons under Coulomb interaction forces in a field of clamped nuclei. The solutions of this equation, the electronic wave functions, depend on 3N variables, with three spatial dimensions for each electron. Approximating these solutions is thus inordinately challenging, and it is generally believed that a reduction to simplified models, such as those of the Hartree-Fock method or density functional theory, is the only tenable approach. This book seeks to show readers that this conventional wisdom need not be ironclad: the regularity of the solutions, which increases with the number of electrons, the decay behavior of their mixed derivatives, and the antisymmetry enforced by the Pauli principle contribute properties that allow these functions to be approximated with an order of complexity which comes arbitrarily close to that for a system of one or two electrons. The text is accessible to a mathematical audience at the beginning graduate level as...

  2. Effect of Oblique Electromagnetic Ion Cyclotron Waves on Relativistic Electron Scattering: CRRES Based Calculation

    Science.gov (United States)

    Gamayunov, K. V.; Khazanov, G. V.

    2007-01-01

    We consider the effect of oblique EMIC waves on relativistic electron scattering in the outer radiation belt using simultaneous observations of plasma and wave parameters from CRRES. The main findings can be s ummarized as follows: 1. In 1comparison with field-aligned waves, int ermediate and highly oblique distributions decrease the range of pitc h-angles subject to diffusion, and reduce the local scattering rate b y an order of magnitude at pitch-angles where the principle absolute value of n = 1 resonances operate. Oblique waves allow the absolute va lue of n > 1 resonances to operate, extending the range of local pitc h-angle diffusion down to the loss cone, and increasing the diffusion at lower pitch angles by orders of magnitude; 2. The local diffusion coefficients derived from CRRES data are qualitatively similar to the local results obtained for prescribed plasma/wave parameters. Conseq uently, it is likely that the bounce-averaged diffusion coefficients, if estimated from concurrent data, will exhibit the dependencies similar to those we found for model calculations; 3. In comparison with f ield-aligned waves, intermediate and highly oblique waves decrease th e bounce-averaged scattering rate near the edge of the equatorial lo ss cone by orders of magnitude if the electron energy does not excee d a threshold (approximately equal to 2 - 5 MeV) depending on specified plasma and/or wave parameters; 4. For greater electron energies_ ob lique waves operating the absolute value of n > 1 resonances are more effective and provide the same bounce_averaged diffusion rate near the loss cone as fiel_aligned waves do.

  3. Domain overlap matrices from plane-wave-based methods of electronic structure calculation

    Science.gov (United States)

    Golub, Pavlo; Baranov, Alexey I.

    2016-10-01

    Plane waves are one of the most popular and efficient basis sets for electronic structure calculations of solids; however, their delocalized nature makes it difficult to employ for them classical orbital-based methods of chemical bonding analysis. The quantum chemical topology approach, introducing chemical concepts via partitioning of real space into chemically meaningful domains, has no difficulties with plane-wave-based basis sets. Many popular tools employed within this approach, for instance delocalization indices, need overlap integrals over these domains—the elements of the so called domain overlap matrices. This article reports an efficient algorithm for evaluation of domain overlap matrix elements for plane-wave-based calculations as well as evaluation of its implementation for one of the most popular projector augmented wave (PAW) methods on the small set of simple and complex solids. The stability of the obtained results with respect to PAW calculation parameters has been investigated, and the comparison of the results with the results from other calculation methods has also been made.

  4. Density-functional calculation of van der Waals forces for free-electron-like surfaces

    DEFF Research Database (Denmark)

    Hult, E.; Hyldgaard, P.; Rossmeisl, Jan

    2001-01-01

    A recently proposed general density functional for asymptotic van der Waals forces is used to calculate van der Waals coefficients and reference-plane positions for realistic low-indexed Al surfaces. Results are given for a number of atoms and molecules outside the surfaces, as well...... as for the interaction between the surfaces themselves. The densities and static image-plane positions that are needed as input in the van der Waals functional are calculated self-consistently within density-functional theory using the generalized-gradient approximation, pseudopotentials, and plane waves. This study...... shows that the van der Waals density functional is applicable to realistic surfaces. The need for physically correct surface models, especially for open surfaces, is also illustrated. Finally the parameters for the anisotropic interaction of O-2 with Al are calculated....

  5. Wave path calculation for phased array imaging to evaluate weld zone of elbow pipes (Conference Presentation)

    Science.gov (United States)

    Park, Choon-Su; Park, Jin Kyu; Choi, Wonjae; Cho, Seunghyun; Kim, Dong-Yeol; Han, Ki Hyung

    2017-04-01

    It has long been non-destructively evaluated on weld joints of various pipes which are indispensable to most of industrial structures. Ultrasound evaluation has been used to detect flaws in welding joints, but some technical deficiencies still remain. Especially, ultrasound imaging on weld of elbow pipes has many challenging issues due to varying surface along circumferential direction. Conventional ultrasound imaging has particularly focused on ultrasonic wave propagation based on ray theory. This confines the incident angle and the position of an array transducer as well. Total focusing method (TFM), however, can provide not only high resolution images but also flexibility that enables to use ultrasonic waves to every direction that they can reach. This leads us to develop a method to get images of weld zone from an elbow part that curves. It is inevitable of each ultrasonic wave from the array transducer to transmit through different media and to be reflected from the boundary with angles along the curved surface. To form a correct PA image, careful calculation is made to ensure that time delay of receive-after-transmit is correctly shifted and summed even under non-planar boundary condition. Here, a method to calculate wave paths for the zone of interest at weld joint of an elbow pipe is presented. Numerical simulations of wave propagation on an elbow pipe are made to verify the proposed method. It is also experimentally demonstrated that the proposed method is well applied to various actual pipes that contains artificial flaws with a flexible wedge.

  6. 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)

  7. 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...

  8. 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...

  9. Real no-boundary wave function in Lorentzian quantum cosmology

    Science.gov (United States)

    Dorronsoro, J. Diaz; Halliwell, J. J.; Hartle, J. B.; Hertog, T.; Janssen, O.

    2017-08-01

    It is shown that the standard no-boundary wave function has a natural expression in terms of a Lorentzian path integral with its contour defined by Picard-Lefschetz theory. The wave function is real, satisfies the Wheeler-DeWitt equation and predicts an ensemble of asymptotically classical, inflationary universes with nearly-Gaussian fluctuations and with a smooth semiclassical origin.

  10. Green function method for calculating properties of static magnetic fields.

    Science.gov (United States)

    Engström, S

    2001-10-01

    Given complete information about the normal component of a magnetic field in a plane, it is possible to directly calculate all aspects of the field at any point in a source-free, homogeneous volume above that plane. The magnetic scalar potential, the magnetic field, and its gradient have direct representations as integrals of the boundary data. This paper provides a Green function method for this problem, as well as examples of such calculations. Copyright 2001 Wiley-Liss, Inc.

  11. Multi-Determinant Wave-functions in Quantum Monte Carlo

    CERN Document Server

    Morales, M A; Clark, B K; Kim, J; Scuseria, G; 10.1021/ct3003404

    2013-01-01

    Quantum Monte Carlo (QMC) methods have received considerable attention over the last decades due to their great promise for providing a direct solution to the many-body Schrodinger equation in electronic systems. Thanks to their low scaling with number of particles, QMC methods present a compelling competitive alternative for the accurate study of large molecular systems and solid state calculations. In spite of such promise, the method has not permeated the quantum chemistry community broadly, mainly because of the fixed-node error, which can be large and whose control is difficult. In this Perspective, we present a systematic application of large scale multi-determinant expansions in QMC, and report on its impressive performance with first row dimers and the 55 molecules of the G1 test set. We demonstrate the potential of this strategy for systematically reducing the fixed-node error in the wave function and for achieving chemical accuracy in energy predictions. When compared to traditional quantum chemistr...

  12. Effective medium approximation for effective propagation constant calculation in a dense random medium. [electromagnetic wave scattering

    Science.gov (United States)

    Zhu, P. Y.; Fung, A. K.

    1986-01-01

    The effective medium approximation (EMA) formalism developed for scalar wave calculations in solid state physics is generalized to electromagnetic wave scattering in a dense random medium. Results are applied to compute the effective propagation constant in a dense medium involving discrete spherical scatterers. When compared with a common quasicrystalline approximation (QCA), it is found that EMA accounts for backward scattering and the effect of correlation among three scatterers which are not available in QCA. It is also found that there is not much difference in the calculated normalized phase velocity between the use of these two approximations. However, there is a significant difference in the computed effective loss tangent in a nonabsorptive random medium. The computed effective loss tangent using EMA and measurements from a snow medium are compared, showing good agreement.

  13. Gluon fragmentation into a vector charmonium J/psi considering the effect of meson wave function

    Directory of Open Access Journals (Sweden)

    Seyed Mohammad Moosavi nejad

    2017-05-01

    Full Text Available Studying the production or decay processes of heavy quarkonia (the bound state of heavy quark-antiquark is a powerful tool to test our understanding of strong interaction dynamics and QCD theory. Fragmentation is the dominant production mechanism for heavy quarkonia with large transverse momentum. The fragmentation refers to the production process of a parton with high transverse momentum which subsequently decays into a heavy quarkonia. In all previous manuscript where the fragmentation functions of heavy mesons or baryons are calculated, authors have used the approximation of a Dirac delta function for the meson wave function. In the present paper by working in a perturbative QCD framework and by considering the effect of meson wave functions we calculate the fragmentation function of a gluon into a spin-triplet S-wave charmonium J/psi.  To consider the real aspect of meson bound state we apply a mesonic wave function which is different of Dirac delta function and is a nonrelativistic limit of the Bethe-Salpeter equation. Finally, we present our numerical results and show that how the proposed wave function improves the previous results.

  14. 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.

  15. Calculation of the characteristics of a periodic waveguide-rod array excited by TM-waves

    Science.gov (United States)

    Skobelev, S. P.; Mukhamedov, L. L.

    1992-07-01

    The paper examines TM-wave diffraction by a periodic array of planar waveguides with dielectric inserts and jutting-out dielectric rods of arbitrary shape with a smooth boundary. An algorithm for solving this diffraction problem is proposed which is based on a combination of the method of auxiliary sources with the integral-equation method relative to the field in the waveguide aperture. Calculation results on the radiation characteristics and array matching are presented.

  16. Calculating Basin Response by Numerical Modeling of Wave Propagation - The Taipei Basin Example

    Science.gov (United States)

    Miksat, J.; Wen, K.-L.; Sokolov, V.; Chen, C.-T.; Wenzel, F.

    2009-04-01

    Calculating low frequency response of sedimentary basins and the understanding of the associated wave effects is an important issue because structures with large response periods such as bridges and tall buildings are sensitive to the low frequency range (f incident S-wave front on the basin for different azimuths and incidence angles corresponding to deep and shallow earthquakes. We perform the simulations for the 3D basin structure and a homogeneous model that reflects hard rock conditions. From the modeling results we calculate frequency dependent spectral amplification ratios. Because of the assumed planar wave front incidence source and path effects are excluded and the calculated amplification effects describe the relative influence of the basin structure only. These modeled amplification factors could be superimposed on existing standard hard rock attenuation relationship in order to calculate absolute ground motion parameters within the basin. Our modeling results reveal the generation of strong surface waves at the basin edges for shallow earthquakes. Consequently, shallow earthquakes produce larger spectral amplifications within the basin compared to deep earthquakes. The dominant frequencies of spectral amplifications vary between 0.3 Hz in the deepest part of the basin to 0.6 Hz in the eastern shallow part of the basin. This frequency behavior was also found from analysis of observed data. Furthermore, modeling results show, like the observations, strong earthquake azimuth dependence of spectral ratios. We compare also the modeled spectral amplification for 0.5 Hz with the results of a microtremor survey. Modeling and observations show the same areas of large amplifications and similar absolute maximum amplification factors of about 5 - 10. Our study showed that modeling explains the observed ground motion peculiarities. We found also a good quantitative agreement of the simulated and observed amplification factors at a frequency of 0.5 Hz. In the case

  17. Calculation of electronic excitations using wave-function in wave-function frozen-density embedding

    NARCIS (Netherlands)

    Hoefener, S.; Visscher, L.

    2012-01-01

    Recently, a general framework suitable for general frozen-density embedding (FDE) methods was published [S. Höfener, A. S. P. Gomes, and L. Visscher, J. Chem. Phys. 136, 044104 (2012)]10.1063/1.3675845. In the present article, we report the fragmentation of a supermolecule while treating all

  18. 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.

  19. Beam spread functions calculated using Feynman path integrals

    Science.gov (United States)

    Kilgo, Paul; Tessendorf, Jerry

    2017-07-01

    A method of solving the radiative transfer equation using Feynman path integrals (FPIs) is discussed. The FPI approach is a mathematical framework for computing multiple scattering in participating media. Its numerical behavior is not well known, and techniques are being developed to solve the FPI approach numerically. A missing numerical technique is detailed and used to calculate beam spread functions (BSFs), a commonly studied experimental property of many types of media. The calculations are compared against measured BSFs of sea ice. Analysis shows differently-shaped BSFs, and suggests the width parameter of the calculated BSF's Gaussian fit approaches a value in the limit of the number of path segments. A projection is attempted, but suggests a larger number of path segments would not increase the width of the calculated BSF. The trial suggests the approach is numerically stable, but requires further testing to ensure scientific accuracy.

  20. Multi-Time Wave Functions Versus Multiple Timelike Dimensions

    Science.gov (United States)

    Lienert, Matthias; Petrat, Sören; Tumulka, Roderich

    2017-12-01

    Multi-time wave functions are wave functions for multi-particle quantum systems that involve several time variables (one per particle). In this paper we contrast them with solutions of wave equations on a space-time with multiple timelike dimensions, i.e., on a pseudo-Riemannian manifold whose metric has signature such as {+}{+}{-}{-} or {+}{+}{-}{-}{-}{-}{-}{-}, instead of {+}{-}{-}{-}. Despite the superficial similarity, the two behave very differently: whereas wave equations in multiple timelike dimensions are typically mathematically ill-posed and presumably unphysical, relevant Schrödinger equations for multi-time wave functions possess for every initial datum a unique solution on the spacelike configurations and form a natural covariant representation of quantum states.

  1. On the calculation of Δ for electronic excitations in time-dependent density-functional theory

    Science.gov (United States)

    Myneni, Hemanadhan; Casida, Mark E.

    2017-04-01

    Excited states are often treated within the context of time-dependent (TD) density-functional theory (DFT), making it important to be able to assign the excited spin-state symmetry. While there is universal agreement on how Δ , the difference between for ground and excited states, should be calculated in a wave-function-like formalism such as the Tamm-Dancoff approximation (TDA), confusion persists as to how to determine the spin-state symmetry of excited states in TD-DFT. We try to clarify the origins of this confusion by examining various possibilities for the parameters (σ1 ,σ2) in the formula

  2. 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.

  3. 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.

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

    Science.gov (United States)

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

    1990-09-01

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

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

    DEFF Research Database (Denmark)

    Kristensen, Philip Trøst; Markussen, Troels; 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...

  6. Frequency-Domain Green's Functions for Radar Waves in Heterogeneous 2.5D Media

    Science.gov (United States)

    Green’s functions for radar waves propagating in heterogeneous media may be calculated in the frequency domain using a hybrid of two numerical methods. The model is defined in the Cartesian coordinate system, and its electromagnetic properties may vary in the x and z directions, ...

  7. Numerical calculation of a converging vector electromagnetic wave diffracted by an aperture by using Borgnis potentials. I. General theory.

    Science.gov (United States)

    Wang, Xueen; Fan, Zhaozhong; Tang, Tiantong

    2006-04-01

    A method is proposed, on the basis of the vector electromagnetic theory, for the numerical calculation of the diffraction of a converging electromagnetic wave by a circular aperture by using Borgnis potentials as auxiliary functions. The diffraction problem of vector electromagnetic fields is simplified greatly by solving the scalar Borgnis potentials. The diffractive field is calculated on the basis of the boundary integral equation, taking into consideration the contribution of the field variables on the diffraction screen surface, which is ignored in the Kirchhoff assumption. An example is given to show the effectiveness and suitability of this method and the distinctiveness of the diffractive fields caused by the vector characteristics of the electromagnetic fields.

  8. 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.

  9. Estimated Pulse Wave Velocity Calculated from Age and Mean Arterial Blood Pressure

    DEFF Research Database (Denmark)

    Greve, S. V.; Laurent, Stéphane; Olsen, M. H.

    2016-01-01

    In a recently published paper, Greve et al [J Hypertens 2016;34:1279-1289] investigate whether the estimated carotid-femoral pulse wave velocity (ePWV), calculated using an equation derived from the relationship between carotid-femoral pulse wave velocity (cfPWV), age, and blood pressure, predicts...... cardiovascular disease (CVD) as good as the measured cfPWV. Because ePWV predicts CVD as good as cfPWV, some might wonder whether ePWV could be replaced by cfPWV, which is a time-consuming measurement requiring an expensive apparatus. This question is addressed in this mini-review. (C) 2016 S. Karger AG, Basel...

  10. Excitation function calculations for α + {sup 93}Nb nuclear reactions

    Energy Technology Data Exchange (ETDEWEB)

    Yiğit, M., E-mail: mustafayigit@aksaray.edu.tr [Aksaray University, Physics Dept., Aksaray (Turkey); Tel, E. [Osmaniye Korkut Ata University, Physics Dept., Osmaniye (Turkey); Sarpün, İ.H. [Afyon Kocatepe University, Physics Dept., Afyonkarahisar (Turkey)

    2016-10-15

    In this study, the excitation functions of alpha-induced reactions on the {sup 93}Nb target nucleus were calculated by using ALICE-ASH code. The hybrid model, Weisskopf-Ewing model and geometry dependent hybrid model in this code were used to understand the alpha-niobium interaction. The contribution on the nuclear interaction of compound and pre-compound processes, with variation of the incident alpha particle energy, was presented. Furthermore, the reaction cross sections were calculated by using different level density models such as Superfluid nuclear model, Fermi gas model and Kataria-Ramamurthy Fermi gas model. Obtaining a good agreement between the calculated and the measured cross sections, the exciton numbers and the nuclear level density models were varied. Finally, the proper choice of the exciton numbers and the nuclear level density models was found to be quite important in order to obtain the more realistic cross section values.

  11. Constructing and constraining wave functions for identical quantum particles

    Science.gov (United States)

    Sebens, Charles T.

    2016-11-01

    I address the problem of explaining why wave functions for identical particles must be either symmetric or antisymmetric (the symmetry dichotomy) within two interpretations of quantum mechanics which include particles following definite trajectories in addition to, or in lieu of, the wave function: Bohmian mechanics and Newtonian quantum mechanics (a.k.a. many interacting worlds). In both cases I argue that, if the interpretation is formulated properly, the symmetry dichotomy can be derived and need not be postulated.

  12. Wave-function model for the CP violation in mesons.

    Science.gov (United States)

    Saberi Fathi, S M; Courbage, M; Durt, T

    2017-10-01

    In this paper, we propose a simple quantum model of the kaons decay providing an estimate of the CP symmetry violation parameter. We use the two-level Friedrich's Hamiltonian model to obtain a good quantitative agreement with the experimental estimate of the violation parameter for neutral kaons. A temporal wave-function approach, based on an analogy with spatial wave-functions, plays a crucial role in our model.

  13. Wave function mapping conditions in Open Quantum Dots structures

    OpenAIRE

    Mendoza, M.; Schulz, P. A.

    2003-01-01

    We discuss the minimal conditions for wave function spectroscopy, in which resonant tunneling is the measurement tool. Two systems are addressed: resonant tunneling diodes, as a toy model, and open quantum dots. The toy model is used to analyze the crucial tunning between the necessary resolution in current-voltage characteristics and the breakdown of the wave functions probing potentials into a level splitting characteristic of double quantum wells. The present results establish a parameter ...

  14. Wave-function model for the CP violation in mesons

    Science.gov (United States)

    Saberi Fathi, S. M.; Courbage, M.; Durt, T.

    2017-10-01

    In this paper, we propose a simple quantum model of the kaons decay providing an estimate of the CP symmetry violation parameter. We use the two-level Friedrich's Hamiltonian model to obtain a good quantitative agreement with the experimental estimate of the violation parameter for neutral kaons. A temporal wave-function approach, based on an analogy with spatial wave-functions, plays a crucial role in our model.

  15. 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.

  16. 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.)

  17. Robust segmentation methods with an application to aortic pulse wave velocity calculation.

    Science.gov (United States)

    Babin, Danilo; Devos, Daniel; Pižurica, Aleksandra; Westenberg, Jos; Vansteenkiste, Ewout; Philips, Wilfried

    2014-04-01

    Aortic stiffness has proven to be an important diagnostic and prognostic factor of many cardiovascular diseases, as well as an estimate of overall cardiovascular health. Pulse wave velocity (PWV) represents a good measure of the aortic stiffness, while the aortic distensibility is used as an aortic elasticity index. Obtaining the PWV and the aortic distensibility from magnetic resonance imaging (MRI) data requires diverse segmentation tasks, namely the extraction of the aortic center line and the segmentation of aortic regions, combined with signal processing methods for the analysis of the pulse wave. In our study non-contrasted MRI images of abdomen were used in healthy volunteers (22 data sets) for the sake of non-invasive analysis and contrasted magnetic resonance (MR) images were used for the aortic examination of Marfan syndrome patients (8 data sets). In this research we present a novel robust segmentation technique for the PWV and aortic distensibility calculation as a complete image processing toolbox. We introduce a novel graph-based method for the centerline extraction of a thoraco-abdominal aorta for the length calculation from 3-D MRI data, robust to artifacts and noise. Moreover, we design a new projection-based segmentation method for transverse aortic region delineation in cardiac magnetic resonance (CMR) images which is robust to high presence of artifacts. Finally, we propose a novel method for analysis of velocity curves in order to obtain pulse wave propagation times. In order to validate the proposed method we compare the obtained results with manually determined aortic centerlines and a region segmentation by an expert, while the results of the PWV measurement were compared to a validated software (LUMC, Leiden, the Netherlands). The obtained results show high correctness and effectiveness of our method for the aortic PWV and distensibility calculation. Copyright © 2013 Elsevier Ltd. All rights reserved.

  18. Path integral based calculations of symmetrized time correlation functions. I.

    Science.gov (United States)

    Bonella, S; Monteferrante, M; Pierleoni, C; Ciccotti, G

    2010-10-28

    In this paper, we examine how and when quantum evolution can be approximated in terms of (generalized) classical dynamics in calculations of correlation functions, with a focus on the symmetrized time correlation function introduced by Schofield. To that end, this function is expressed as a path integral in complex time and written in terms of sum and difference path variables. Taylor series expansion of the path integral's exponent to first and second order in the difference variables leads to two original developments. The first order expansion is used to obtain a simple, path integral based, derivation of the so-called Schofield's quantum correction factor. The second order result is employed to show how quantum mechanical delocalization manifests itself in the approximation of the correlation function and hinders, even in the semiclassical limit, the interpretation of the propagators in terms of sets of guiding classical trajectories dressed with appropriate weights.

  19. Computer Network Defense Through Radial Wave Functions

    OpenAIRE

    Malloy, Ian

    2016-01-01

    The purpose of this research was 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 be...

  20. Symmetric multivariate polynomials as a basis for three-boson light-front wave functions.

    Science.gov (United States)

    Chabysheva, Sophia S; Elliott, Blair; Hiller, John R

    2013-12-01

    We develop a polynomial basis to be used in numerical calculations of light-front Fock-space wave functions. Such wave functions typically depend on longitudinal momentum fractions that sum to unity. For three particles, this constraint limits the two remaining independent momentum fractions to a triangle, for which the three momentum fractions act as barycentric coordinates. For three identical bosons, the wave function must be symmetric with respect to all three momentum fractions. Therefore, as a basis, we construct polynomials in two variables on a triangle that are symmetric with respect to the interchange of any two barycentric coordinates. We find that, through the fifth order, the polynomial is unique at each order, and, in general, these polynomials can be constructed from products of powers of the second- and third-order polynomials. The use of such a basis is illustrated in a calculation of a light-front wave function in two-dimensional ϕ(4) theory; the polynomial basis performs much better than the plane-wave basis used in discrete light-cone quantization.

  1. CHARADE: A characteristic code for calculating rate-dependent shock-wave response

    Energy Technology Data Exchange (ETDEWEB)

    Johnson, J.N.; Tonks, D.L.

    1991-01-01

    In this report we apply spatially one-dimensional methods and simple shock-tracking techniques to the solution of rate-dependent material response under flat-plate-impact conditions. This method of solution eliminates potential confusion of material dissipation with artificial dissipative effects inherent in finite-difference codes, and thus lends itself to accurate calculation of elastic-plastic deformation, shock-to-detonation transition in solid explosives, and shock-induced structural phase transformation. Equations are presented for rate-dependent thermoelastic-plastic deformation for (100) planar shock-wave propagation in materials of cubic symmetry (or higher). Specific numerical calculations are presented for polycrystalline copper using the mechanical threshold stress model of Follansbee and Kocks with transition to dislocation drag. A listing of the CHARADE (for characteristic rate dependence) code and sample input deck are given. 26 refs., 11 figs.

  2. 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.

  3. Path integral based calculations of symmetrized time correlation functions. II.

    Science.gov (United States)

    Bonella, S; Monteferrante, M; Pierleoni, C; Ciccotti, G

    2010-10-28

    Schofield's form of quantum time correlation functions is used as the starting point to derive a computable expression for these quantities. The time composition property of the propagators in complex time is exploited to approximate Schofield's function in terms of a sequence of short time classical propagations interspersed with path integrals that, combined, represent the thermal density of the system. The approximation amounts to linearization of the real time propagators and it becomes exact with increasing number of propagation legs. Within this scheme, the correlation function is interpreted as an expectation value over a probability density defined on the thermal and real path space and calculated by a Monte Carlo algorithm. The performance of the algorithm is tested on a set of benchmark problems. Although the numerical effort required is considerable, we show that the algorithm converges systematically to the exact answer with increasing number of iterations and that it is stable for times longer than those accessible via a brute force, path integral based, calculation of the correlation function. Scaling of the algorithm with dimensionality is also examined and, when the method is combined with commonly used filtering schemes, found to be comparable to that of alternative semiclassical methods.

  4. An effective algorithm for calculating the Chandrasekhar function

    Science.gov (United States)

    Jablonski, A.

    2012-08-01

    Numerical values of the Chandrasekhar function are needed with high accuracy in evaluations of theoretical models describing electron transport in condensed matter. An algorithm for such calculations should be possibly fast and also accurate, e.g. an accuracy of 10 decimal digits is needed for some applications. Two of the integral representations of the Chandrasekhar function are prospective for constructing such an algorithm, but suitable transformations are needed to obtain a rapidly converging quadrature. A mixed algorithm is proposed in which the Chandrasekhar function is calculated from two algorithms, depending on the value of one of the arguments. Catalogue identifier: AEMC_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEMC_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 567 No. of bytes in distributed program, including test data, etc.: 4444 Distribution format: tar.gz Programming language: Fortran 90 Computer: Any computer with a FORTRAN 90 compiler Operating system: Linux, Windows 7, Windows XP RAM: 0.6 Mb Classification: 2.4, 7.2 Nature of problem: An attempt has been made to develop a subroutine that calculates the Chandrasekhar function with high accuracy, of at least 10 decimal places. Simultaneously, this subroutine should be very fast. Both requirements stem from the theory of electron transport in condensed matter. Solution method: Two algorithms were developed, each based on a different integral representation of the Chandrasekhar function. The final algorithm is edited by mixing these two algorithms and by selecting ranges of the argument ω in which performance is the fastest. Restrictions: Two input parameters for the Chandrasekhar function, x and ω (notation used in the code), are restricted to the range: 0⩽x⩽1 and 0⩽ω⩽1

  5. Functional reentrant waves propagate outwardly in cardiac tissue

    Energy Technology Data Exchange (ETDEWEB)

    Gong Yunfan [Department of Medicine, Division of Cardiology, Weill Medical College of Cornell University, New York, NY 10021 (United States)]. E-mail: yug2002@med.cornell.edu; Christini, David J. [Department of Medicine, Division of Cardiology, Weill Medical College of Cornell University, New York, NY 10021 (United States) and Department of Physiology and Biophysics, Weill Graduate School of Medical Sciences of Cornell University, New York, NY 10021 (United States)]. E-mail: dchristi@med.cornell.edu

    2004-10-18

    The dynamical nature of cardiac arrhythmias has been investigated for decades by researchers from a wide range of disciplines. One long-standing unsettled issue involves whether the mechanism of functional reentry should be described by the 'leading-circle' hypothesis or the 'spiral-wave' hypothesis, which rely on inward and outward wave propagation, respectively. To address this issue, we investigated two-dimensional FitzHugh-Nagumo type models and found that inwardly propagating waves could occur in the spontaneous oscillatory mode, but not the excitable mode. However, such spontaneous oscillatory behavior is characterized by small-amplitude, sinusoidal oscillations that are fundamentally different from the stimulus-driven, excitable behavior of cardiac myocytes. This finding suggests that inward wave propagation, which is posited by the leading-circle hypothesis for the purpose of maintaining functional reentry, is unlikely to occur in cardiac tissue.

  6. Microlocal limits of plane waves and Eisenstein functions

    OpenAIRE

    Dyatlov, Semyon; Guillarmou, Colin

    2012-01-01

    78 pages; We study microlocal limits of plane waves on noncompact Riemannian manifolds $(M,g)$ which are either Euclidean or asymptotically hyperbolic with curvature $-1$ near infinity. The plane waves $E(z,\\xi)$ are functions on $M$ parametrized by the square root of energy $z$ and the direction of the wave, $\\xi$, interpreted as a point at infinity. If the trapped set $K$ for the geodesic flow has Liouville measure zero, we show that, as $z\\to +\\infty$, $E(z,\\xi)$ microlocally converges to ...

  7. Calculating Fragmentation Functions in Heavy Ion Physics Simulations

    Science.gov (United States)

    Hughes, Charles; Aukerman, Alex; Krobatsch, Thomas; Matyja, Adam; Nattrass, Christine; Neuhaus, James; Sorensen, Soren; Witt, William

    2017-09-01

    A hot dense liquid of quarks and gluons called a Quark Gluon Plasma (QGP) is formed in high energy nuclear collisions at the Relativistic Heavy Ion Collider and the Large Hadron Collider. The high energy partons which scatter during these collisions can serve as probes for measuring QGP bulk properties. The details of how partons lose energy to the QGP medium as they traverse it can be used to constrain models of their energy loss. Specifically, measurements of fragmentation functions in the QGP medium can provide experimental constraints on theoretical parton energy loss mechanisms. However, the high background in heavy ion collisions limits the precision of these measurements. We investigate methods for measuring fragmentation functions in a simple model in order to assess their feasibility. We generate a data-driven heavy ion background based on measurements of charged hadron transverse momentum spectra, charged hadron azimuthal flow, and charged hadron rapidity spectra. We then calculate fragmentation functions in this heavy ion background and compare to calculations in proton-proton simulations. We present the current status of these studies.

  8. Off-Shell Photon Longitudinal Light-Cone Wave Function at Leading Twist

    Science.gov (United States)

    Zhu, Kai; Liu, Jueping; Yu, Ran

    The leading twist longitudinal virtual photon light-cone wave function, ϕγ‖(u, P2), is calculated within the framework of the low-energy effective theory arising from the instanton model of QCD vacuum. Corresponding to the non-perturbative effects at low-energy scale, a suitable regularization scale T is fixed by analysing the differential behavior of the photon wave function on the internal transverse momentum cut-off in the light-cone frame. The coupling constant, Fγ(P2), of the quark-antiquark vector current to the virtual photon state is also obtained by imposing the normalization condition. The feature of the obtained photon wave function has been discussed at the end as well as the coupling constant.

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

    Science.gov (United States)

    Casanova, David; Krylov, Anna I.

    2016-01-01

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

  10. Validation of HFCS-I on Calculation of High-Frequency Parameters of Helical Slow-Wave Structures

    Science.gov (United States)

    Zhu, Xiaofang; Yang, Zhonghai; Li, Bin; Li, Jianqing; Xu, Li

    2010-02-01

    To validate HFCS-I, a newly developed design tool for high frequency circuits of microwave tubes, the high-frequency parameters (including dispersion, interaction impedance and attenuation constant) of a typical helical slow-wave structure (SWS) for millimetre wave travelling-wave tube are calculated by HFCS-I and MAFIA. Both the direct calculation method and the Non-Resonant Perturbation (NRP) technique are adopted to get the interaction impedance. The obtained high-frequency parameters from HFCS-I and MAFIA are compared in detail and the consistency has proved the reliability and validity of HFCS-I.

  11. Laser system range calculations and the Lambert W function.

    Science.gov (United States)

    Steinvall, Ove

    2009-02-01

    The knowledge of range performance versus atmospheric transmission, often given by the visibility, is critical for the design, use, and prediction of laser and passive electro-optic systems. I present a solution of the ladar-lidar equation based on Lambert's W function. This solution will reveal the dependence of the maximum range on the system and target parameters for different atmospheric attenuations and will also allow us to take the signal statistics into account by studying the influence on the threshold signal-to-noise ratio. The method is also applicable to many range calculations for passive systems where the atmospheric loss can be approximated by an exponential term.

  12. Molecular electric moments calculated by using natural orbital functional theory

    CERN Document Server

    Mitxelena, Ion

    2016-01-01

    The molecular electric dipole, quadrupole and octupole moments of a selected set of 21 spin-compensated molecules are determined employing the extended version of the Piris natural orbital functional 6 (PNOF6), using the triple-$\\zeta$ Gaussian basis set with polarization functions developed by Sadlej, at the experimental geometries. The performance of the PNOF6 is established by carrying out a statistical analysis of the mean absolute errors with respect to the experiment. The calculated PNOF6 electric moments agree satisfactorily with the corresponding experimental data, and are in good agreement with the values obtained by accurate ab initio methods, namely, the coupled-cluster single and doubles (CCSD) and multi-reference single and double excitation configuration interaction (MRSD-CI) methods.

  13. 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.

  14. Calculation of high frequency ultrasonic signals for shear wave insonification in solid material.

    Science.gov (United States)

    Schmitz, V; Langenberg, K J; Chakhlov, S

    2004-04-01

    The goal of the theoretical part is to simulate an automatic ultrasonic inspection with contact technique shear wave probes, where the high frequency signals are captured and used to perform a reconstruction based on the synthetic aperture focusing method "SAFT". Therefore the ultrasonic probe, the scanning path and the defects are parameters in a CAD model. The scattering behavior of the defect is calculated by the Kirchhoff approximation in its elastodynamic version. The result of the simulation--the high frequency data--and the result of the SAFT-reconstructions are compared with experimental results on a steel test block with side drilled and flat bottom holes. The model is validated by the experiment. One of the applications of the model is to identify multiple reflections.

  15. A regularization of the Hartle–Hawking wave function

    Directory of Open Access Journals (Sweden)

    Nataliya N. Gorobey

    2017-06-01

    Full Text Available The paper puts forward a modification of the no-boundary Hartle–Hawking wave function in which, in the general case, the Euclidean functional integral can be described by an inhomogeneous universe. The regularization of this integral is achieved in arbitrary canonical calibration by abandoning integration over the lapse and shift functions. This makes it possible to ‘correct’ the sign of the Euclidean action corresponding to the scale factor of geometry. An additional time parameter associated with the canonical calibration condition then emerges. An additional condition for the stationary state of the wave function's phase after returning to the Lorentzian signature, serving as the quantum equivalent of the classical principle of the least action, was used to find this time parameter. We have substantiated the interpretation of the modified wave function as the amplitude of the universe's birth from ‘nothing’ with the additional parameter as the time of this process. A homogeneous model of the universe with a conformally invariant scalar field has been considered. In this case, two variants of the no-boundary wave function which are solutions of the Wheeler–DeWitt equation have been found.

  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. 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...

  18. Towards an exact factorization of the molecular wave function

    Science.gov (United States)

    Parashar, Shubham; Sajeev, Y.; Ghosh, Swapan K.

    2015-10-01

    An exact single-product factorisation of the molecular wave function for the timedependent Schrödinger equation is investigated by using an ansatz involving a phase factor. By using the Frenkel variational method, we obtain the Schrödinger equations for the electronic and nuclear wave functions. The concept of a potential energy surface (PES) is retained by introducing a modified Hamiltonian as suggested earlier by Cederbaum. The parameter ω in the phase factor is chosen such that the equations of motion retain the physically appealing Born- Oppenheimer-like form, and is therefore unique.

  19. Local spin: A treatment beyond single determinant wave functions

    Science.gov (United States)

    Alcoba, Diego R.; Lain, Luis; Torre, Alicia; Bochicchio, Roberto C.

    2009-02-01

    This Letter describes a partitioning of the expectation value of an N-electron system (molecule, ion, radical, etc.) into one- and two-center contributions. The proposal is valid for both independent and correlated particle models of the wave function. Our procedure provides local spin results which are physically reasonable for closed and open shell systems. Numerical results of the electronic spin population analyses of selected systems in the Hilbert space of atomic orbitals, arising from both single determinant wave functions and multideterminantal ones are analyzed and compared.

  20. 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

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

    Directory of Open Access Journals (Sweden)

    Ho-Ming Su

    Full Text Available 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 P<0.001 were associated with progression to renal end point. Multivariate forward Cox-regression analysis identified increased PWdisperC (hazard ratio [HR], 1.024; P = 0.001 and PWdurMaxC (HR, 1.029; P = 0.001 were independently associated with progression to renal end point. Our results demonstrate that increased PWdisperC and PWdurMaxC were independently associated with progression to renal end point. Screening patients by means of PWdisperC and PWdurMaxC on 12 lead ECG may help identify a high risk group of rapid renal function decline.

  2. [Comparison between different calculation methods of limbs joints function].

    Science.gov (United States)

    Chen, Qing-Mu; Li, Wei; Wang, Ye-Qiong

    2011-08-01

    To analyze and compare different methods for assessment of the limbs joints function and to discuss the rationality of the methods. Eight hundred and six cases were collected from the Fujian Minzhong Forensic Appraisal Center from 2007 to 2010. These cases included injuries of large limbs joints with or without peripheral nerve injury. The loss of joint function was calculated according to the simple joint mobility method or the table method introduced in the book "Forensic Clinical Judicial Authentication Practice". The results of disability evaluation with different methods were analyzed and compared between different joints and injury patterns. In 642 cases of simple joint injuries without peripheral nerve injury, the results of disability evaluation based on simple joint mobility were the same as that based on the table. In 118 cases of joint injuries with peripheral nerve injury, all of them could be classified as disability, 33 cases (28.00%) had higher degree based on the table method than based on the simple joint mobility method. While 21 cases (17.80%) did not be evaluated as disabled based on the simple joint mobility method. The evaluation for loss of limb function would be easier, more scientific and reasonable by the direct table method than the simple joint mobility method.

  3. Linear-scaling density functional theory using the projector augmented wave method

    Science.gov (United States)

    Hine, Nicholas D. M.

    2017-01-01

    Quantum mechanical simulation of realistic models of nanostructured systems, such as nanocrystals and crystalline interfaces, demands computational methods combining high-accuracy with low-order scaling with system size. Blöchl’s projector augmented wave (PAW) approach enables all-electron (AE) calculations with the efficiency and systematic accuracy of plane-wave pseudopotential calculations. Meanwhile, linear-scaling (LS) approaches to density functional theory (DFT) allow for simulation of thousands of atoms in feasible computational effort. This article describes an adaptation of PAW for use in the LS-DFT framework provided by the ONETEP LS-DFT package. ONETEP uses optimisation of the density matrix through in situ-optimised local orbitals rather than the direct calculation of eigenstates as in traditional PAW approaches. The method is shown to be comparably accurate to both PAW and AE approaches and to exhibit improved convergence properties compared to norm-conserving pseudopotential methods.

  4. Form Factors and Wave Functions of Vector Mesons in Holographic QCD

    Energy Technology Data Exchange (ETDEWEB)

    Hovhannes R. Grigoryan; Anatoly V. Radyushkin

    2007-07-01

    Within the framework of a holographic dual model of QCD, we develop a formalism for calculating form factors of vector mesons. We show that the holographic bound states can be described not only in terms of eigenfunctions of the equation of motion, but also in terms of conjugate wave functions that are close analogues of quantum-mechanical bound state wave functions. We derive a generalized VMD representation for form factors, and find a very specific VMD pattern, in which form factors are essentially given by contributions due to the first two bound states in the Q^2-channel. We calculate electric radius of the \\rho-meson, finding the value < r_\\rho^2>_C = 0.53 fm^2.

  5. Quantum probability from a geometrical interpretation of a wave function

    OpenAIRE

    Sugiyama, K.

    1999-01-01

    The probabilistic prediction of quantum theory is mystery. I solved the mystery by a geometrical interpretation of a wave function. This suggests the unification between quantum theory and the theory of relativity. This suggests Many-Worlds Interpretation is true, too.

  6. Rotational study of the NH3-CO complex: millimeter-wave measurements and ab initio calculations.

    Science.gov (United States)

    Surin, L A; Potapov, A; Dolgov, A A; Tarabukin, I V; Panfilov, V A; Schlemmer, S; Kalugina, Y N; Faure, A; van der Avoird, A

    2015-03-21

    The rotational spectrum of the van der Waals complex NH3-CO has been measured with the intracavity OROTRON jet spectrometer in the frequency range of 112-139 GHz. Newly observed and assigned transitions belong to the K = 0-0, K = 1-1, K = 1-0, and K = 2-1 subbands correlating with the rotationless (jk)NH3 = 00 ground state of free ortho-NH3 and the K = 0-1 and K = 2-1 subbands correlating with the (jk)NH3 = 11 ground state of free para-NH3. The (approximate) quantum number K is the projection of the total angular momentum J on the intermolecular axis. Some of these transitions are continuations to higher J values of transition series observed previously [C. Xia et al., Mol. Phys. 99, 643 (2001)], the other transitions constitute newly detected subbands. The new data were analyzed together with the known millimeter-wave and microwave transitions in order to determine the molecular parameters of the ortho-NH3-CO and para-NH3-CO complexes. Accompanying ab initio calculations of the intermolecular potential energy surface (PES) of NH3-CO has been carried out at the explicitly correlated coupled cluster level of theory with single, double, and perturbative triple excitations and an augmented correlation-consistent triple zeta basis set. The global minimum of the five-dimensional PES corresponds to an approximately T-shaped structure with the N atom closest to the CO subunit and binding energy De = 359.21 cm(-1). The bound rovibrational levels of the NH3-CO complex were calculated for total angular momentum J = 0-6 on this intermolecular potential surface and compared with the experimental results. The calculated dissociation energies D0 are 210.43 and 218.66 cm(-1) for ortho-NH3-CO and para-NH3-CO, respectively.

  7. Time-dependent density-functional theory in the projector augmented-wave method

    DEFF Research Database (Denmark)

    Walter, Michael; Häkkinen, Hannu; Lehtovaara, Lauri

    2008-01-01

    We present the implementation of the time-dependent density-functional theory both in linear-response and in time-propagation formalisms using the projector augmented-wave method in real-space grids. The two technically very different methods are compared in the linear-response regime where we...... surfaces for a set of atoms and molecules with the linear-response method and by calculating nonlinear emission spectra using the time-propagation method....

  8. Analytical energy gradients for multiconfiguration self-consistent field wave functions with frozen core orbitals

    Science.gov (United States)

    Busch, Thilo; Esposti, Alessandra Degli; Werner, Hans-Joachim

    1991-05-01

    A method to calculate analytical energy gradients for multiconfiguration self-consistent field (MCSCF) wave functions with frozen core orbitals is presented. Since the core orbitals, which are taken from a closed shell SCF calculation, are not variationally optimized in the MCSCF procedure, it is necessary to determine their derivatives by solving a set of coupled perturbed Hartree-Fock (CPHF) equations. The technique is similar to the calculation of energy gradients for CI wave functions, but is complicated by the fact that the SCF and MCSCF orbitals are different. This makes it necessary to perform a transformation between the two orbital basis sets at an intermediate stage. The CPHF equations are solved by an iterative method, in which optionally part of the Hessian matrix can be constructed and inverted explicitly. Some applications of the method are presented. For the molecule P2S, optimized geometries for two isomers and a saddle point are compared for MCSCF wave functions with frozen and fully optimized core orbitals. It is demonstrated that in both cases virtually identical results are obtained and that the frozen-core approximation leads to significant savings in computer time. Some preliminary results are also reported for tetrasilabicyclo[1.1.0]butane, Si4H6.

  9. 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.

  10. 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.

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

    Energy Technology Data Exchange (ETDEWEB)

    Cheung, K. [Texas Univ., Austin, TX (United States). Center for Particle Physics; Yuan, T.C. [Univ. of California, Davis, CA (United States). Davis Inst. for High Energy Physics

    1995-09-01

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

  12. Eigen spectra and wave functions of the massless Dirac fermions under the nonuniform magnetic fields in graphene

    Science.gov (United States)

    Eshghi, M.; Mehraban, H.; Azar, I. Ahmadi

    2017-10-01

    In this research, firstly, by using the new form of Dirac-Weyl equation and the series method with submitting more suitable details, the energy spectrum and wave functions of the massless Dirac fermions are calculated under the inhomogeneous and q-deformed spatially magnetic fields. Although, we discussed about the results of the energy levels, further, we obtained the wave function as the Hessenberg determinant with calculating the elements of it as exact. On the other hand, by using the Mellin-Barnes integral representation and Hurwitz zeta function, we have achieved the thermodynamic physical quantities of the Dirac-Weyl fermions in the absence of a magnetic field for inside of the graphene quantum dot. Finally, our numerical results for the wave functions and probability densities are presented too.

  13. Polymorphism and thermodynamic ground state of silver fulminate studied from van der Waals density functional calculations

    Science.gov (United States)

    Yedukondalu, N.; Vaitheeswaran, G.

    2014-06-01

    Silver fulminate (AgCNO) is a primary explosive, which exists in two polymorphic phases, namely, orthorhombic (Cmcm) and trigonal (Rbar{3}) forms at ambient conditions. In the present study, we have investigated the effect of pressure and temperature on relative phase stability of the polymorphs using planewave pseudopotential approaches based on Density Functional Theory (DFT). van der Waals interactions play a significant role in predicting the phase stability and they can be effectively captured by semi-empirical dispersion correction methods in contrast to standard DFT functionals. Based on our total energy calculations using DFT-D2 method, the Cmcm structure is found to be the preferred thermodynamic equilibrium phase under studied pressure and temperature range. Hitherto Cmcm and Rbar{3} phases denoted as α- and β-forms of AgCNO, respectively. Also a pressure induced polymorphic phase transition is seen using DFT functionals and the same was not observed with DFT-D2 method. The equation of state and compressibility of both polymorphic phases were investigated. Electronic structure and optical properties were calculated using full potential linearized augmented plane wave method within the Tran-Blaha modified Becke-Johnson potential. The calculated electronic structure shows that α, β phases are indirect bandgap insulators with a bandgap values of 3.51 and 4.43 eV, respectively. The nature of chemical bonding is analyzed through the charge density plots and partial density of states. Optical anisotropy, electric-dipole transitions, and photo sensitivity to light of the polymorphs are analyzed from the calculated optical spectra. Overall, the present study provides an early indication to experimentalists to avoid the formation of unstable β-form of AgCNO.

  14. Polymorphism and thermodynamic ground state of silver fulminate studied from van der Waals density functional calculations.

    Science.gov (United States)

    Yedukondalu, N; Vaitheeswaran, G

    2014-06-14

    Silver fulminate (AgCNO) is a primary explosive, which exists in two polymorphic phases, namely, orthorhombic (Cmcm) and trigonal (R3) forms at ambient conditions. In the present study, we have investigated the effect of pressure and temperature on relative phase stability of the polymorphs using planewave pseudopotential approaches based on Density Functional Theory (DFT). van der Waals interactions play a significant role in predicting the phase stability and they can be effectively captured by semi-empirical dispersion correction methods in contrast to standard DFT functionals. Based on our total energy calculations using DFT-D2 method, the Cmcm structure is found to be the preferred thermodynamic equilibrium phase under studied pressure and temperature range. Hitherto Cmcm and R3 phases denoted as α- and β-forms of AgCNO, respectively. Also a pressure induced polymorphic phase transition is seen using DFT functionals and the same was not observed with DFT-D2 method. The equation of state and compressibility of both polymorphic phases were investigated. Electronic structure and optical properties were calculated using full potential linearized augmented plane wave method within the Tran-Blaha modified Becke-Johnson potential. The calculated electronic structure shows that α, β phases are indirect bandgap insulators with a bandgap values of 3.51 and 4.43 eV, respectively. The nature of chemical bonding is analyzed through the charge density plots and partial density of states. Optical anisotropy, electric-dipole transitions, and photo sensitivity to light of the polymorphs are analyzed from the calculated optical spectra. Overall, the present study provides an early indication to experimentalists to avoid the formation of unstable β-form of AgCNO.

  15. Features of the calculation of Love waves in coal seams with smooth thickness variation

    Energy Technology Data Exchange (ETDEWEB)

    Danilov, V.N. (Moskovskii Gornyi Institut (USSR))

    1989-06-01

    Explains that mathematical modeling of the propagation of seam waves and of their interaction with nonhomogeneous seams is useful for monitoring and forecasting the state of a coal seam, and discusses ways of producing such models. Using the example of the propagation of Love polarization waves along an axis and based on the solution to the Helmholtz equation for the horizontal component of plastic wave displacement in the WKB approximation method, produces a variance equation and formulae for the displacement of Love polarization waves in a coal seam with a smooth thickness variation. Examines the influence of the interchange of energy between the seam and the surrounding rock on the dynamic parameters of the seam waves. Proves that the wave number of the seam waves has a small imaginary part that depends on the product of thickness into the current frequency if the derived thickness along the horizontal coordinate is not zero. 9 refs.

  16. 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.

  17. Density Functional Theory Calculations of Mass Transport in UO2

    Energy Technology Data Exchange (ETDEWEB)

    Andersson, Anders D. [Los Alamos National Laboratory; Dorado, Boris [CEA; Uberuaga, Blas P. [Los Alamos National Laboratory; Stanek, Christopher R. [Los Alamos National Laboratory

    2012-06-26

    In this talk we present results of density functional theory (DFT) calculations of U, O and fission gas diffusion in UO{sub 2}. These processes all impact nuclear fuel performance. For example, the formation and retention of fission gas bubbles induce fuel swelling, which leads to mechanical interaction with the clad thereby increasing the probability for clad breach. Alternatively, fission gas can be released from the fuel to the plenum, which increases the pressure on the clad walls and decreases the gap thermal conductivity. The evolution of fuel microstructure features is strongly coupled to diffusion of U vacancies. Since both U and fission gas transport rates vary strongly with the O stoichiometry, it is also important to understand O diffusion. In order to better understand bulk Xe behavior in UO{sub 2{+-}x} we first calculate the relevant activation energies using DFT techniques. By analyzing a combination of Xe solution thermodynamics, migration barriers and the interaction of dissolved Xe atoms with U, we demonstrate that Xe diffusion predominantly occurs via a vacancy-mediated mechanism. Since Xe transport is closely related to diffusion of U vacancies, we have also studied the activation energy for this process. In order to explain the low value of 2.4 eV found for U migration from independent damage experiments (not thermal equilibrium) the presence of vacancy clusters must be included in the analysis. Next we investigate species transport on the (111) UO{sub 2} surface, which is motivated by the formation of small voids partially filled with fission gas atoms (bubbles) in UO{sub 2} under irradiation. Surface diffusion could be the rate-limiting step for diffusion of such bubbles, which is an alternative mechanism for mass transport in these materials. As expected, the activation energy for surface diffusion is significantly lower than for bulk transport. These results are further discussed in terms of engineering-scale fission gas release models

  18. 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.

  19. Quantum wave packet calculation of reaction probabilities, cross sections, and rate constants for the C(1D) + HD reaction

    Science.gov (United States)

    Gogtas, Fahrettin; Bulut, Niyazi; Akpinar, Sinan

    The time-dependent real wave packet method has been used to study the C(1D) + HD reaction. The state-to-state and state-to-all reactive scattering probabilities for a broad range of energies are calculated at zero total angular momentum. The probabilities for J > 0 are estimated from accurately computed J = 0 probabilities by using the J-shifting approximation. The integral cross sections for a large energy range, and thermal rate constants are calculated.

  20. Projector Quantum Monte Carlo Method for Nonlinear Wave Functions

    Science.gov (United States)

    Schwarz, Lauretta R.; Alavi, A.; Booth, George H.

    2017-04-01

    We reformulate the projected imaginary-time evolution of the full configuration interaction quantum Monte Carlo method in terms of a Lagrangian minimization. This naturally leads to the admission of polynomial complex wave function parametrizations, circumventing the exponential scaling of the approach. While previously these functions have traditionally inhabited the domain of variational Monte Carlo approaches, we consider recent developments for the identification of deep-learning neural networks to optimize this Lagrangian, which can be written as a modification of the propagator for the wave function dynamics. We demonstrate this approach with a form of tensor network state, and use it to find solutions to the strongly correlated Hubbard model, as well as its application to a fully periodic ab initio graphene sheet. The number of variables which can be simultaneously optimized greatly exceeds alternative formulations of variational Monte Carlo methods, allowing for systematic improvability of the wave function flexibility towards exactness for a number of different forms, while blurring the line between traditional variational and projector quantum Monte Carlo approaches.

  1. Surfaces of complex intermetallic compounds: insights from density functional calculations.

    Science.gov (United States)

    Hafner, Jürgen; Krajčí, Marian

    2014-11-18

    CONSPECTUS: Complex intermetallic compounds are a class of ordered alloys consisting of quasicrystals and other ordered compounds with large unit cells; many of them are approximant phases to quasicrystals. Quasicrystals are the limiting case where the unit cell becomes infinitely large; approximants are series of periodic structures converging to the quasicrystal. While the unique properties of quasicrystals have inspired many investigations of their surfaces, relatively little attention has been devoted to the surface properties of the approximants. In general, complex intermetallic compounds display rather irregular, often strongly corrugated surfaces, making the determination of their atomic structure a very complex and challenging task. During recent years, scanning tunneling microscopy (STM) has been used to study the surfaces of several complex intermetallic compounds. If atomic resolution can be achieved, STM permits visualization of the local atomistic surface structure. However, the interpretation of the STM images is often ambiguous and sometimes even impossible without a realistic model of the structure of the surface and the distribution of the electronic density above the surface. Here we demonstrate that ab initio density functional theory (DFT) can be used to determine the energetics and the geometric and electronic structures of the stable surfaces of complex intermetallic compounds. Calculations for surfaces with different chemical compositions can be performed in the grand canonical ensemble. Simulated cleavage experiments permit us to determine the formation of the cleavage planes requiring the lowest energy. The investigation of the adsorption of molecular species permits a comparison with temperature-programmed thermal desorption experiments. Calculated surface electronic densities of state can be compared with the results of photoelectron spectroscopy. Simulations of detailed STM images can be directly confronted with the experimental results

  2. Calculations of Temperature, Conductive Heat Flux, and Heat Wave Velocities Due to Radiant Heating of Opaque Materials

    Science.gov (United States)

    2011-11-01

    presentation and the help of Dr. Anthony Kotlar with the Mathcad calculations are greatly appreciated. vi INTENTIONALLY LEFT BLANK. 1 1. Introduction...Corporation. Mathcad 2001; Needham, MA, 2001. 4. Joseph, D. D.; Preziosi, L. Heat Waves. Rev. Modern Physics 1989, 61 (1), 41–73. 5. Cao, B-Y; Guo, Z-Y

  3. Antioxidant Properties of Kynurenines: Density Functional Theory Calculations.

    Directory of Open Access Journals (Sweden)

    Aleksandr V Zhuravlev

    2016-11-01

    Full Text Available 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.

  4. Horizon wave-function and the quantum cosmic censorship

    Science.gov (United States)

    Casadio, Roberto; Micu, Octavian; Stojkovic, Dejan

    2015-07-01

    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 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 α2 2, 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.

  5. 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.

  6. Many-body lattice wave functions from conformal blocks

    Science.gov (United States)

    Montes, Sebastián; Rodríguez-Laguna, Javier; Tu, Hong-Hao; Sierra, Germán

    2017-02-01

    We introduce a general framework to construct many-body lattice wave functions starting from the conformal blocks (CBs) of rational conformal field theories (RCFTs). We discuss the different ways of encoding the physical degrees of freedom of the lattice system using both the internal symmetries of the theory and the fusion channels of the CBs. We illustrate this construction both by revisiting the known Haldane-Shastry model and by providing a novel implementation for the Ising RCFT. In the latter case, we find a connection to the Ising transverse field (ITF) spin chain via the Kramers-Wannier duality and the Temperley-Lieb-Jones algebra. We also find evidence that the ground state of the finite-size critical ITF Hamiltonian corresponds exactly to the wave function obtained from CBs of spin fields.

  7. 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.

  8. Density functional calculations of the properties of silicon-substituted hydroxyapatite.

    Science.gov (United States)

    Chappell, H F; Bristowe, P D

    2007-05-01

    Ab initio density functional plane-wave calculations are performed on silicon-substituted hydroxyapatite (SiHA). Formation energies are obtained for the substitution of a phosphorus atom by a silicon atom in each of the six phosphate groups of the unit cell in turn. It is found that the co-removal of a hydroxyl group to maintain charge neutrality is energetically favourable and the calculated unit cell volumes for the single silicon substitutions agree extremely well with experimental observation. The substitution of a second silicon atom in the unit cell is found to be almost as energetically favourable as the first (and on one site more favourable) and there can be an attractive interaction between the two Si substituents when they are closely separated. However, experimental observation suggests that for this concentration of silicon a phase transformation to a different structure occurs which, because of the imposed boundary conditions, could not be accessed in the calculations. The density of states of the SiHA indicates that new states are introduced deep into the valence band and the band gap decreases by 1.6 eV compared to phase-pure HA. No new states are introduced into the band gap indicating that the Si incorporation does not make the material inherently electrically active. Furthermore a population analysis shows that the Si impurity has only a small effect on the neighbouring ionic charge.

  9. Electron correlations observed through intensity interferometry: study of model initial state wave functions

    Energy Technology Data Exchange (ETDEWEB)

    Feuerstein, B.; Moshammer, R.; Ullrich, J. [Freiburg Univ. (Germany); Schulz, M

    2001-07-01

    Recently, a new method of analysing electron correlations based on intensity interferometry has been applied to double ionization of He and Ne by fast ion impact [1]. The data reveal sensitively correlation effects while they appear to be very insensitive to the collision dynamics. In order to analyse the role of the initial state electron correlation a statistically defined correlation function based on intensity interferometry was calculated for the ground state of He. In a comparative study of model wave functions we demonstrate that correlation can be considered from a statistical point of view which offers a new tool to study correlation effects in many-particle systems. (orig.)

  10. Electron Correlations Observed Through Intensity Interferometry: Study of Model Initial State Wave Functions

    Science.gov (United States)

    Feuerstein, B.; Schulz, M.; Moshammer, R.; Ullrich, J.

    Recently, a new method of analysing electron correlations based on intensity interferometry has been applied to double ionization of He and Ne by fast ion impact [1]. The data reveal sensitively correlation effects while they appear to be very insensitive to the collision dynamics. In order to analyse the role of the initial state electron correlation a statistically defined correlation function based on intensity interferometry was calculated for the ground state of He. In a comparative study of model wave functions we demonstrate that correlation can be considered from a statistical point of view which offers a new tool to study correlation effects in many-particle systems.

  11. The s-Wave Neutron Strength Function in the Deformed Region

    OpenAIRE

    Izumi, FURUOYA; Ryuzo, NAKASIMA; Department of Physics, Hosei University

    1983-01-01

    The effect of the doorway states on the s-wave neutron strength function of the deformed nucleus is examined. It is found that the shape of the 4-s giant resonance in the strength function is reproduced fairly well by both effects of the doorway states and the coupled channels. In particular, the irregular hump ranging from A=160 to A=170 cannot be interpreted by coupled channel calculation alone but by additional effect of the doorway states. As an example of the isotopic trend, the numerica...

  12. Probability density functions for use when calculating standardised drought indices

    Science.gov (United States)

    Svensson, Cecilia; Prosdocimi, Ilaria; Hannaford, Jamie

    2015-04-01

    Time series of drought indices like the standardised precipitation index (SPI) and standardised flow index (SFI) require a statistical probability density function to be fitted to the observed (generally monthly) precipitation and river flow data. Once fitted, the quantiles are transformed to a Normal distribution with mean = 0 and standard deviation = 1. These transformed data are the SPI/SFI, which are widely used in drought studies, including for drought monitoring and early warning applications. Different distributions were fitted to rainfall and river flow data accumulated over 1, 3, 6 and 12 months for 121 catchments in the United Kingdom. These catchments represent a range of catchment characteristics in a mid-latitude climate. Both rainfall and river flow data have a lower bound at 0, as rains and flows cannot be negative. Their empirical distributions also tend to have positive skewness, and therefore the Gamma distribution has often been a natural and suitable choice for describing the data statistically. However, after transformation of the data to Normal distributions to obtain the SPIs and SFIs for the 121 catchments, the distributions are rejected in 11% and 19% of cases, respectively, by the Shapiro-Wilk test. Three-parameter distributions traditionally used in hydrological applications, such as the Pearson type 3 for rainfall and the Generalised Logistic and Generalised Extreme Value distributions for river flow, tend to make the transformed data fit better, with rejection rates of 5% or less. However, none of these three-parameter distributions have a lower bound at zero. This means that the lower tail of the fitted distribution may potentially go below zero, which would result in a lower limit to the calculated SPI and SFI values (as observations can never reach into this lower tail of the theoretical distribution). The Tweedie distribution can overcome the problems found when using either the Gamma or the above three-parameter distributions. The

  13. Calculation Analysis of Pressure Wave Velocity in Gas and Drilling Mud Two-Phase Fluid in Annulus during Drilling Operations

    Directory of Open Access Journals (Sweden)

    Yuanhua Lin

    2013-01-01

    Full Text Available Investigation of propagation characteristics of a pressure wave is of great significance to the solution of the transient pressure problem caused by unsteady operations during management pressure drilling operations. With consideration of the important factors such as virtual mass force, drag force, angular frequency, gas influx rate, pressure, temperature, and well depth, a united wave velocity model has been proposed based on pressure gradient equations in drilling operations, gas-liquid two-fluid model, the gas-drilling mud equations of state, and small perturbation theory. Solved by adopting the Runge-Kutta method, calculation results indicate that the wave velocity and void fraction have different values with respect to well depth. In the annulus, the drop of pressure causes an increase in void fraction along the flow direction. The void fraction increases first slightly and then sharply; correspondingly the wave velocity first gradually decreases and then slightly increases. In general, the wave velocity tends to increase with the increase in back pressure and the decrease of gas influx rate and angular frequency, significantly in low range. Taking the virtual mass force into account, the dispersion characteristic of the pressure wave weakens obviously, especially at the position close to the wellhead.

  14. 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...

  15. Reliability assessment of different plate theories for elastic wave propagation analysis in functionally graded plates.

    Science.gov (United States)

    Mehrkash, Milad; Azhari, Mojtaba; Mirdamadi, Hamid Reza

    2014-01-01

    The importance of elastic wave propagation problem in plates arises from the application of ultrasonic elastic waves in non-destructive evaluation of plate-like structures. However, precise study and analysis of acoustic guided waves especially in non-homogeneous waveguides such as functionally graded plates are so complicated that exact elastodynamic methods are rarely employed in practical applications. Thus, the simple approximate plate theories have attracted much interest for the calculation of wave fields in FGM plates. Therefore, in the current research, the classical plate theory (CPT), first-order shear deformation theory (FSDT) and third-order shear deformation theory (TSDT) are used to obtain the transient responses of flexural waves in FGM plates subjected to transverse impulsive loadings. Moreover, comparing the results with those based on a well recognized hybrid numerical method (HNM), we examine the accuracy of the plate theories for several plates of various thicknesses under excitations of different frequencies. The material properties of the plate are assumed to vary across the plate thickness according to a simple power-law distribution in terms of volume fractions of constituents. In all analyses, spatial Fourier transform together with modal analysis are applied to compute displacement responses of the plates. A comparison of the results demonstrates the reliability ranges of the approximate plate theories for elastic wave propagation analysis in FGM plates. Furthermore, based on various examples, it is shown that whenever the plate theories are used within the appropriate ranges of plate thickness and frequency content, solution process in wave number-time domain based on modal analysis approach is not only sufficient but also efficient for finding the transient waveforms in FGM plates. Copyright © 2013 Elsevier B.V. All rights reserved.

  16. Hybrid functional versus quasiparticle calculations for the Schottky barrier and effective work function at TiN/HfO2 interface

    Science.gov (United States)

    Oh, Young Jun; Lee, Alex Taekyung; Noh, Hyeon-Kyun; Chang, K. J.

    2013-02-01

    We investigate the Schottky barrier and effective work function (EWF) at TiN/HfO2 interface through density functional calculations. For different interfaces that consist of either Ti-O or N-Hf interface bonds, the intrinsic metal-induced gap states are nearly independent of the interface structure, with similar decay lengths into the oxide. Due to the weak Fermi-level pinning, the EWF is more sensitive to the extrinsic effect of interface bonding. As N-rich interface bonds are replaced by O-rich bonds, the EWF decreases by up to 0.36 eV, which is attributed to the formation of opposing interface dipoles. To improve the band gap and EWF, we perform both hybrid functional and quasiparticle (QP) calculations. In the GW0 approximation, in which the Green's function is self-consistently calculated by updating only QP energies and the full frequency-dependent dielectric function is used, the agreement of the EWF with experiment is greatly improved, while QP calculations at the G0W0 level or using the plasmon-pole dielectric function tend to overestimate the EWF. In the self-consistent GW approach, in which both QP energies and wave functions are updated in iterations, the band gap is overestimated, resulting in the lower EWF. On the other hand, the EWF is severely underestimated with the hybrid functional because of the larger shift of the valence band edge level of HfO2.

  17. Configuration mixing of mean-field wave functions projected on angular momentum and particle number: Application to sup 2 sup 4 Mg

    CERN Document Server

    Valor, A; 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 sup 2 sup 4 Mg is presented, with mean-field wave functions generated by axial quadrupole constraints. Theoretical spectra and transition probabilities are compared to the experiment.

  18. 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

    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......) surface with plasmon energies deviating by less than 0.2 eV. Finally, the method is applied to study the influence of substrates on the plasmon excitations in graphene....

  19. Analytic functions for calculating binary alloys of FCC metals ...

    African Journals Online (AJOL)

    The problem studied in this paper is that of obtaining appropriate electron density function and a pair potential function for an FCC metal within the EAM format. The approach adopted is to use the experimental dilute limit heats of solution of the binary alloys of FCC metals as input parameters into Johnson analytical model, ...

  20. 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

    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.

  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. 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. Density-functional calculations of magnetoplasmons in quantum rings

    Science.gov (United States)

    Emperador, A.; Barranco, M.; Lipparini, E.; Pi, M.; Serra, Ll.

    1999-06-01

    We have studied the structure and dipole charge-density response of nanorings as a function of the magnetic field using local-spin-density-functional theory. Two small rings consisting of 12 and 22 electrons confined by a positively charged background are used to represent the cases of narrow and wide rings. The results are qualitatively compared with experimental data existing on microrings and on antidots. A smaller ring containing five electrons is also analyzed to allow for a closer comparison with a recent experiment on a two-electron quantum ring.

  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 low...... 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. On irregular singularity wave functions and superconformal indices

    Science.gov (United States)

    Buican, Matthew; Nishinaka, Takahiro

    2017-09-01

    We generalize, in a manifestly Weyl-invariant way, our previous expressions for irregular singularity wave functions in two-dimensional SU(2) q-deformed Yang-Mills theory to SU( N). As an application, we give closed-form expressions for the Schur indices of all ( A N - 1 , A N ( n - 1)-1) Argyres-Douglas (AD) superconformal field theories (SCFTs), thus completing the computation of these quantities for the ( A N , A M ) SCFTs. With minimal effort, our wave functions also give new Schur indices of various infinite sets of "Type IV" AD theories. We explore the discrete symmetries of these indices and also show how highly intricate renormalization group (RG) flows from isolated theories and conformal manifolds in the ultraviolet to isolated theories and (products of) conformal manifolds in the infrared are encoded in these indices. We compare our flows with dimensionally reduced flows via a simple "monopole vev RG" formalism. Finally, since our expressions are given in terms of concise Lie algebra data, we speculate on extensions of our results that might be useful for probing the existence of hypothetical SCFTs based on other Lie algebras. We conclude with a discussion of some open problems.

  7. Diverging probability-density functions for flat-top solitary waves

    Science.gov (United States)

    Peleg, Avner; Chung, Yeojin; Dohnal, Tomáš; Nguyen, Quan M.

    2009-08-01

    We investigate the statistics of flat-top solitary wave parameters in the presence of weak multiplicative dissipative disorder. We consider first propagation of solitary waves of the cubic-quintic nonlinear Schrödinger equation (CQNLSE) in the presence of disorder in the cubic nonlinear gain. We show by a perturbative analytic calculation and by Monte Carlo simulations that the probability-density function (PDF) of the amplitude η exhibits loglognormal divergence near the maximum possible amplitude ηm , a behavior that is similar to the one observed earlier for disorder in the linear gain [A. Peleg , Phys. Rev. E 72, 027203 (2005)]. We relate the loglognormal divergence of the amplitude PDF to the superexponential approach of η to ηm in the corresponding deterministic model with linear/nonlinear gain. Furthermore, for solitary waves of the derivative CQNLSE with weak disorder in the linear gain both the amplitude and the group velocity β become random. We therefore study analytically and by Monte Carlo simulations the PDF of the parameter p , where p=η/(1-ɛsβ/2) and ɛs is the self-steepening coefficient. Our analytic calculations and numerical simulations show that the PDF of p is loglognormally divergent near the maximum p value.

  8. Green's function for magnetostatic surface waves and its application to the study of diffraction patterns

    Science.gov (United States)

    Tamaru, S.; Bain, J. A.; Kryder, M. H.; Ricketts, D. S.

    2011-08-01

    This paper presents the two-dimensional (2D) Green’s function (GF) of magnetostatic surface waves (MSSWs) in real space and the frequency domain, i.e., the spatial propagation pattern of MSSWs emitted by a point wave source in a tangentially magnetized slab geometry, including the effect of finite damping. The theory first derives an inhomogeneous differential equation of the spin system under a magnetostatic approximation. This equation is translated into a Sturm-Liouville problem by introducing a Hermitian operator, and solved by the eigenfunction expansion technique, which yields an integral expression of the GF in the form of a 2D inverse Fourier transform. The obtained GF demonstrates various features characteristic of MSSWs, such as strongly anisotropic propagation, angular confinement of energy flow from the wave source whose limit angle is defined as the critical angle for the group velocity θg, and semicaustic beams along θg. We then calculate the 1D spatial profiles and 2D diffraction patterns of MSSW propagation by convolving the GF with various wave source distributions, and compare them with experimental results observed on a tangentially magnetized Permalloy film. Comparison between these numerical and experimental results shows excellent agreement.

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

    Indian Academy of Sciences (India)

    ZIRAN CHEN

    2017-08-04

    Aug 4, 2017 ... Abstract. Charge transport rate is one of the key parameters determining the performance of organic electronic devices. In this paper, we used density functional theory (DFT) at the M06-2X/6−31+G(d) level to compute the charge transport rates of nine coronene topological structures. The results show that ...

  10. Reproducibility in density functional theory calculations of solids

    DEFF Research Database (Denmark)

    Lejaeghere, Kurt; Bihlmayer, Gustav; Björkman, Torbjörn

    2016-01-01

    The widespread popularity of density functional theory has given rise to an extensive range of dedicated codes for predicting molecular and crystalline properties. However, each code implements the formalism in a different way, raising questions about the reproducibility of such predictions. We...

  11. Reproducibility in density functional theory calculations of solids

    DEFF Research Database (Denmark)

    Lejaeghere, Kurt; Bihlmayer, Gustav; Björkman, Torbjörn

    2016-01-01

    The widespread popularity of density functional theory has given rise to an extensive range of dedicated codes for predicting molecular and crystalline properties. However, each code implements the formalism in a different way, raising questions about the reproducibility of such predictions. We r...

  12. 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.

  13. 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

  14. CodaNorm: A software package for the body-wave attenuation calculation by the coda-normalization method

    Science.gov (United States)

    Predein, Peter A.; Dobrynina, Anna A.; Tubanov, Tsyren A.; German, Eugeny I.

    The presented software package CodaNorm is an open source seismological software and allows the estimation of the seismic quality factor (QP, QS), its frequency dependence (n) and attenuation decrement (γ) for body P- and S-waves by the coda-normalization method for different frequency ranges selected by a user. Obtained data about the seismic wave attenuation are necessary to correct the decay shake model from the earthquakes on the traces from the seismically active zones in the main urban areas, as well as for the further calculation of synthetic accelerograms and the evaluation of the parameters of the vibration for the possible strong earthquakes and etc. The software package CodaNorm was applied for the estimation of the attenuation of the body P- and S-waves in the area of the South and Central Baikal (Baikal rift system, Southern Siberia, Russia) using 185 regional earthquakes with magnitude Ml =2-5. The calculations were carried out for eight traces crossing the rift system in different directions and for the frequency range from 0.5 to 16 Hz. In the low frequency area the coincidence of the values of the seismic quality factor for P- and S-waves (QP and QS, respectively) is observed while for the high frequencies (8-16 Hz) the ratio between quality factors is QS ≈ 1.7QP. Such difference is the evidence of different absorption of longitudinal and transverse waves by geological medium. The comparison of the attenuation parameters for different azimuthal traces showed that higher attenuation is observed for the traces crossing the rift system in normal direction to the main tectonic structures. This fact may reflects the differences between the local elastic properties of the crust of the Baikal rift system and the high heterogeneity of the medium.

  15. mTransport: Two-point-correlation function calculator

    Science.gov (United States)

    Dias, Mafalda; Frazer, Jonathan; Seery, David

    2017-10-01

    mTransport computes the 2-point-correlation function of the curvature and tensor perturbations in multifield models of inflation in the presence of a curved field space. It is a Mathematica implementation of the transport method which encompasses scenarios with violations of slow-roll conditions and turns of the trajectory in field space. It can be used for an arbitrary mass spectrum, including massive modes, particle production and models with quasi-single-field dynamics.

  16. Density functional theory calculations on azobenzene derivatives: a comparative study of functional group effect.

    Science.gov (United States)

    Piyanzina, Irina; Minisini, Benoit; Tayurskii, Dmitrii; Bardeau, Jean-François

    2015-02-01

    Density functional theory (DFT) calculations have been used to investigate the structural properties, dipole moments, polarizabilities, Gibbs energies, hardness, electronegativity, HOMO/LUMO energies, and chemical potentials of trans and cis configurations of eight para-substituted azobenzene derivatives. All properties have been obtained using the B3LYP functional and 6-31++G(d,p) basis set. The planar structures have been obtained for all optimized trans configurations. The energy difference between trans and cis configurations for considered derivatives was found to be between 64.2-73.1 kJ/mole. It has been obtained that the p-aminodiazo-benzene (ADAB) has the difference in the dipole moments between trans and cis forms higher than for trans and cis azobenzene.

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

    Energy Technology Data Exchange (ETDEWEB)

    Chroneos, A., E-mail: alex.chroneos@open.ac.uk [Engineering and Innovation, The Open University, Milton Keynes MK7 6AA (United Kingdom); Tahini, H. A. [Department of Materials, Imperial College London, London SW7 2AZ (United Kingdom); PSE Division, KAUST, Thuwal 23955-6900 (Saudi Arabia); Schwingenschlögl, U., E-mail: udo.schwingenschlogl@kaust.edu.sa [PSE Division, KAUST, Thuwal 23955-6900 (Saudi Arabia); Grimes, R. W., E-mail: r.grimes@imperial.ac.uk [Department of Materials, Imperial College London, London SW7 2AZ (United Kingdom)

    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{sub V}{sup q}) decrease with increasing covalent radius of the group V atom though not group III radius, whereas group V antisites (V{sub III}{sup q}) show a consistent decrease in formation energies with increase in group III and group V covalent radii. In general, III{sub V}{sup q} defects dominate under III-rich conditions and V{sub III}{sup 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.

  18. 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.

  19. Rapid calculation of the compression wave generated by a train entering a tunnel with a vented hood: Short hoods

    Science.gov (United States)

    Howe, M. S.; Winslow, A.; Iida, M.; Fukuda, T.

    2008-03-01

    A numerical procedure for the rapid prediction of the compression wave generated by a high-speed train entering a tunnel was presented and validated by Howe et al. [Rapid calculation of the compression wave generated by a train entering a tunnel with a vented hood, Journal of Sound and Vibration 297 (2006) 267-292]. The method was devised to deal principally with compression wave generation in long hoods typically of length ˜10 times the tunnel height and 'vented' by means of a series of windows distributed along the hood walls. Hoods of this kind will be needed to control wave generation by newer trains operating at speeds U exceeding about 350 km/h. In this paper experimental results are presented and compared with predictions in order to extend the range of applicability of the numerical method of Howe et al. (2006) to include short hoods with lengths as small as just twice the tunnel height (the situation for most hoods currently deployed on the Japanese Shinkansen) and for U as large as 400 km/h.

  20. Blast Wave Dynamics at the Cornea as a Function of Eye Protection Form and Fit.

    Science.gov (United States)

    Williams, Steven T; Harding, Thomas H; Statz, J Keegan; Martin, John S

    2017-03-01

    A shock tube and anthropomorphic headforms were used to investigate eye protection form and fit using eyewear on the Authorized Protective Eyewear List in primary ocular blast trauma experiments. Time pressure recordings were obtained from highly linear pressure sensors mounted at the cornea of instrumented headforms of different sizes. A custom shock tube produced highly reliable shock waves and pressure recordings were collected as a function of shock wave orientation and protective eyewear. Eyewear protection coefficients were calculated as a function of a new metric of eyewear fit. In general, better protection was correlated with smaller gaps between the eyewear and face. For oblique angles, most spectacles actually potentiated the blast wave by creating higher peak pressures at the cornea. Installing foam around the perimeter of the spectacle lens to close the gap between the lens and face resulted in significantly lower pressure at the cornea. In conclusion, current eye protection, which was designed to reduce secondary and tertiary blast injuries, provides insufficient protection against primary blast injury. Reprint & Copyright © 2017 Association of Military Surgeons of the U.S.

  1. 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.

  2. 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)

  3. Comparative Calculation of Heat Exchange with the Ground in Residential Building Including Periodes of Heat Waves

    Directory of Open Access Journals (Sweden)

    Staszczuk Anna

    2016-06-01

    Full Text Available The paper provides verification of 3D transient ground-coupled model to calculation of heat exchange between ground and typical one-storey, passive residential building. The model was performed with computer software WUFI®plus and carried out to estimate the indoor air temperatures during extending hot weather periods. For verifying the results of calculations performed by the WUFI®plus software, the most recent version of EnergyPlus software version was used. Comparison analysis of calculation results obtained with the two above mentioned calculation method was made for two scenarios of slab on ground constructions: without thermal insulation and with thermal insulation under the whole slab area. Comprehensive statistical analysis was done including time series analysis and descriptive statistics parameters.

  4. 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)

  5. Precise wave-function engineering with magnetic resonance

    Science.gov (United States)

    Wigley, P. B.; Starkey, L. M.; Szigeti, S. S.; Jasperse, M.; Hope, J. J.; Turner, L. D.; Anderson, R. P.

    2017-07-01

    Controlling quantum fluids at their fundamental length scale will yield superlative quantum simulators, precision sensors, and spintronic devices. This scale is typically below the optical diffraction limit, precluding precise wave-function engineering using optical potentials alone. We present a protocol to rapidly control the phase and density of a quantum fluid down to the healing length scale using strong time-dependent coupling between internal states of the fluid in a magnetic field gradient. We demonstrate this protocol by simulating the creation of a single stationary soliton and double soliton states in a Bose-Einstein condensate with control over the individual soliton positions and trajectories, using experimentally feasible parameters. Such states are yet to be realized experimentally, and are a path towards engineering soliton gases and exotic topological excitations.

  6. The wave function essays on the metaphysics of quantum mechanics

    CERN Document Server

    Albert, David Z

    2013-01-01

    This is a new volume of original essays on the metaphysics of quantum mechanics. The essays address questions such as: What fundamental metaphysics is best motivated by quantum mechanics? What is the ontological status of the wave function? Does quantum mechanics support the existence of any other fundamental entities, e.g. particles? What is the nature of the fundamental space (or space-time manifold) of quantum mechanics? What is the relationship between the fundamental ontology of quantum mechanics and ordinary, macroscopic objects like tables, chairs, and persons? This collection includes a comprehensive introduction with a history of quantum mechanics and the debate over its metaphysical interpretation focusing especially on the main realist alternatives.

  7. 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.

  8. Revisiting glueball wave functions at zero and finite temperature

    CERN Document Server

    Loan, Mushtaq

    2008-01-01

    We study the sizes and thermal properties of glueballs in a three dimensional compact Abelian gauge model on improved lattice. We predict the radii of $\\sim 0.60$ and $\\sim 1.12$ in the units of string tension, or $\\sim 0.28$ and $\\sim 0.52$ fm, for the scalar and tensor glueballs, respectively. We perform a well controlled extrapolation of the radii to the continuum limit and observe that our results agree with the predicted values. Using Monte Carlo simulations, we extract the pole-mass of the lowest scalar and tensor glueballs from the temporal correlators at finite temperature. We see a clear evidence of the deconfined phase, and the transition appears to be similar to that of the two-dimensional XY model as expected from universality arguments. Our results show no significant changes in the glueball wave functions and masses in the deconfined phase.

  9. 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.

  10. 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.

    The planning and design of all coastal and offshore installations call for an information on wave directionality. This can be accurately obtained through the knowledge of the directional wave spectrum which is commonly given as a product of one...

  11. Accelerating large scale Kohn-Sham density functional theory calculations with semi-local functionals and hybrid functionals

    Science.gov (United States)

    Lin, Lin

    The computational cost of standard Kohn-Sham density functional theory (KSDFT) calculations scale cubically with respect to the system size, which limits its use in large scale applications. In recent years, we have developed an alternative procedure called the pole expansion and selected inversion (PEXSI) method. The PEXSI method solves KSDFT without solving any eigenvalue and eigenvector, and directly evaluates physical quantities including electron density, energy, atomic force, density of states, and local density of states. The overall algorithm scales as at most quadratically for all materials including insulators, semiconductors and the difficult metallic systems. The PEXSI method can be efficiently parallelized over 10,000 - 100,000 processors on high performance machines. The PEXSI method has been integrated into a number of community electronic structure software packages such as ATK, BigDFT, CP2K, DGDFT, FHI-aims and SIESTA, and has been used in a number of applications with 2D materials beyond 10,000 atoms. The PEXSI method works for LDA, GGA and meta-GGA functionals. The mathematical structure for hybrid functional KSDFT calculations is significantly different. I will also discuss recent progress on using adaptive compressed exchange method for accelerating hybrid functional calculations. DOE SciDAC Program, DOE CAMERA Program, LBNL LDRD, Sloan Fellowship.

  12. Unitary networks from the exact renormalization of wave functionals

    Science.gov (United States)

    Fliss, Jackson R.; Leigh, Robert G.; Parrikar, Onkar

    2017-06-01

    The exact renormalization group (ERG) for O (N ) vector models (at large N ) on flat Euclidean space can be interpreted as the bulk dynamics corresponding to a holographically dual higher spin gauge theory on AdSd +1. This was established in the sense that at large N the generating functional of correlation functions of single-trace operators is reproduced by the on-shell action of the bulk higher spin theory, which is most simply presented in a first-order (phase space) formalism. In this paper, we extend the ERG formalism to the wave functionals of arbitrary states of the O (N ) vector model at the free fixed point. We find that the ERG flow of the ground state and a specific class of excited states is implemented by the action of unitary operators which can be chosen to be local. Consequently, the ERG equations provide a continuum notion of a tensor network. We compare this tensor network with the entanglement renormalization networks, MERA, and its continuum version, cMERA, which have appeared recently in holographic contexts. In particular, the ERG tensor network appears to share the general structure of cMERA but differs in important ways. We comment on possible holographic implications.

  13. 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.

  14. On the Galilean transformation of the few-electron wave functions

    CERN Document Server

    Frolov, Alexei M

    2013-01-01

    The Galilean transformations of the few-electron atomic wave functions are considered. We discuss the few-electron wave functions constructed in the model of independent electrons as well as the truly correlated (or highly accurate) wave functions. Results of our analysis are applied to determine the probability of formation of the negatively charged tritium/protium ions during the nuclear $(n,{}^{3}$He$;t,p)-$reaction of the helium-3 atoms with thermal/slow neutrons.

  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. Measured and calculated transmission losses of sound waves through a helium layer

    Science.gov (United States)

    Norum, T. D.

    1973-01-01

    An experiment was performed to measure the transmission losses of sound waves traversing an impedance layer. The sound emanated from a point source and the impedance layer was created by a low-speed helium jet. The transmission losses measured were of the order of 12 db for frequencies of the source between 4 and 12 kHz. These losses are greater than those predicted from analysis when the observer angle is less than about 35 deg, but less than those predicted for larger observer angles. The experimental results indicate that appreciable noise reductions can be realized for an observer shielded by an impedance layer, irrespective of his position relative to the source of sound.

  17. 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.

  18. Real temperature calculation of shock wave driven by sub-nanosecond laser pulses

    CERN Document Server

    Mahdieh, M H

    2003-01-01

    Time history of thermal band emission of a shock front, when breakout from aluminium target into vacuum, has been calculated numerically. It is assumed that the shock is produced by irradiation of high intensity sub-nanosecond pulsed laser on the surface of aluminium planar targets in vacuum. The opacity of dense plasma at the shock front and in the vacuum-aluminium interface, and its effects on thermal emissions was considered in these calculations. Using the results of an experiment that was recently reported and those of our model, the real temperature of the shock front was estimated. In that experiment simultaneous measurements of the colour temperature of dense plasma in a shock front, and the shock velocity at the time of shock breakout from the aluminium targets into the vacuum were reported for the study of the equation of state (EOS). The results of the model show a good agreement with the SESAME library EOS.

  19. Plane-wave Density Functional Theory Study of the Electronic and Structural Properties of Ionized and Neutral Small Gold Clusters

    OpenAIRE

    Min, Byeong June; Shin, Won Chul; Park, Jae Ik

    2016-01-01

    We studied the structural and the electronic properties of ionized and neutral small Au clusters via plane wave pseudopotential calculations. All except the anionic heptamer favor one-dimensional zigzag structures or two-dimensional arrangements of triangles. The HOMO-LUMO (highest occupied molecular orbital - lowest unoccupied molecular orbital) gap, the ionization energy, and the electronic affinity exhibit even-odd variation as a function of the cluster size.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2012-05-01

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

  2. 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...

  3. 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...

  4. 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.

  5. 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.

  6. Dynamical dissociation of quarkonia by wave function decoherence

    Science.gov (United States)

    Kajimoto, Shiori; Akamatsu, Yukinao; Asakawa, Masayuki; Rothkopf, Alexander

    2018-01-01

    We investigate the real-time evolution of quarkonium bound states in a quark-gluon plasma in one dimension using an improved QCD-based stochastic potential model. This model describes the quarkonium dynamics in terms of a Schrödinger equation with an in-medium potential and two noise terms encoding the residual interactions between the heavy quarks and the medium. The probabilities of bound states in a static medium and in a boost-invariantly expanding quark-gluon plasma are discussed. We draw two conclusions from our results: One is that the outcome of the stochastic potential model is qualitatively consistent with the experimental data in relativistic heavy-ion collisions. The other is that the noise plays an important role in order to describe quarkonium dynamics in medium; in particular, it causes decoherence of the quarkonium wave function. The effectiveness of decoherence is controlled by a new length scale lcorr. It represents the noise correlation length and its effect has not been included in existing phenomenological studies.

  7. The quasi-Gaussian entropy theory : Free energy calculations based on the potential energy distribution function

    NARCIS (Netherlands)

    Amadei, A; Apol, MEF; DiNola, A; Berendsen, HJC

    1996-01-01

    A new theory is presented for calculating the Helmholtz free energy based on the potential energy distribution function. The usual expressions of free energy, internal energy and entropy involving the partition function are rephrased in terms of the potential energy distribution function, which must

  8. On the fractional Fourier and continuous fractional wave packet transforms of almost periodic functions

    Directory of Open Access Journals (Sweden)

    Banu Ünalmış Uzun

    2017-06-01

    Full Text Available Abstract We state the fractional Fourier transform and the continuous fractional wave packet transform as ways for analyzing persistent signals such as almost periodic functions and strong limit power signals. We construct frame decompositions for almost periodic functions using these two transforms. Also a norm equality of this signal is given using the continuous fractional wave packet transform.

  9. On the fractional Fourier and continuous fractional wave packet transforms of almost periodic functions.

    Science.gov (United States)

    Uzun, Banu Ünalmış

    2017-01-01

    We state the fractional Fourier transform and the continuous fractional wave packet transform as ways for analyzing persistent signals such as almost periodic functions and strong limit power signals. We construct frame decompositions for almost periodic functions using these two transforms. Also a norm equality of this signal is given using the continuous fractional wave packet transform.

  10. On the fractional Fourier and continuous fractional wave packet transforms of almost periodic functions

    OpenAIRE

    Uzun, Banu ?nalm??

    2017-01-01

    We state the fractional Fourier transform and the continuous fractional wave packet transform as ways for analyzing persistent signals such as almost periodic functions and strong limit power signals. We construct frame decompositions for almost periodic functions using these two transforms. Also a norm equality of this signal is given using the continuous fractional wave packet transform.

  11. On the fractional Fourier and continuous fractional wave packet transforms of almost periodic functions

    OpenAIRE

    Banu Ünalmış Uzun

    2017-01-01

    Abstract We state the fractional Fourier transform and the continuous fractional wave packet transform as ways for analyzing persistent signals such as almost periodic functions and strong limit power signals. We construct frame decompositions for almost periodic functions using these two transforms. Also a norm equality of this signal is given using the continuous fractional wave packet transform.

  12. Microscopy of electronic wave function; Microscopie de fonction d'onde electronique

    Energy Technology Data Exchange (ETDEWEB)

    Harb, M.

    2010-09-15

    This work of thesis aims to visualize, on a position sensitive detector, the spatial oscillations of slow electrons ({approx} 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)

  13. Projector Augmented Wave formulation of orbital-dependent exchange-correlation functionals

    Science.gov (United States)

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

    2012-02-01

    The use of orbital-dependent exchange-correlation functionals within electronic structure calculations has recently received renewed attention for improving the accuracy of the calculations, especially correcting self-interaction errors. Since the Projector Augmented Wave (PAW) methodootnotetext P. Bl"ochl, Phys. Rev. B 50, 17953 (1994). is an efficient pseudopotential-like scheme which ensures accurate evaluation of all multipole moments of direct and exchange Coulomb integrals, it is a natural choice for implementing orbital-dependent formalisms. Using Fock exchange as an example of an orbital-dependent functional, we developed the formulation and numerical implementation of the approximate optimized effective potential formalism of Kreiger, Li, and Iafrate (KLI)ootnotetext J. B. Krieger, Y. Li, and G. J. Iafrate Phys. Rev. A 45, 101 (1992). within the PAW method, comparing results with the analogous Hartree-Fock treatment.ootnotetext Xiao Xu and N. A. W. Holzwarth, Phys. Rev. B 81, 245105 (2010); 84, 155113 (2011). Test results are presented for ground state properties of two well-known materials -- diamond and LiF. This formalism can be extended to treat orbital-dependent functionals more generally.

  14. Calculated rotational and vibrational g factors of LiH X 1S+ and evaluation of parameters in radial functions from rotational and vibration-rotational spectra

    DEFF Research Database (Denmark)

    Sauer, Stephan P. A.; Paidarová, Ivana; Oddershede, Jens

    2011-01-01

    The vibrational g factor, that is, the nonadiabatic correction to the vibrational reduced mass, of LiH has been calculated for internuclear distances over a wide range. Based on multiconfigurational wave functions with a large complete active space and an extended set of gaussian type basis...... functions, these calculations yielded also the rotational g factor, the electric dipolar moment, and its gradient with internuclear distance for LiH in its electronic ground state X (1)Sigma(+). The vibrational g factor g(v) exhibits a pronounced minimum near internuclear distance R = 3.65 x 10(-10) m...

  15. Dirac $R$-matrix and Breit-Pauli distorted wave calculations of the electron-impact excitation of W$^{44+}$

    CERN Document Server

    Bluteau, M M; Badnell, N R

    2015-01-01

    With construction of ITER progressing and existing tokamaks carrying out ITER-relevant experiments, accurate fundamental and derived atomic data for numerous ionization stages of tungsten (W) is required to assess the potential effect of this species upon fusion plasmas. The results of fully relativistic, partially radiation damped, Dirac $R$-matrix electron-impact excitation calculations for the W$^{44+}$ ion are presented. These calculations use a configuration interaction and close-coupling expansion that opens-up the 3d-subshell, which does not appear to have been considered before in a collision calculation. As a result, it is possible to investigate the arrays, [3d$^{10}$4s$^2-$3d$^9$4s$^2$4f] and [3d$^{10}$4s$^2-$3d$^9$4s4p4d], which are predicted to contain transitions of diagnostic importance for the soft x-ray region. Our $R$-matrix collision data are compared with previous $R$-matrix results by Ballance and Griffin as well as our own relativistically corrected, Breit-Pauli distorted wave and plane-...

  16. Differential Reduction Algorithms for Hypergeometric Functions Applied to Feynman Diagram Calculation

    OpenAIRE

    Bytev, V. V.; Kalmykov, M; Kniehl, B. A.; Ward, B F L; Yost, S A

    2009-01-01

    We describe the application of differential reduction algorithms for Feynman Diagram calculation. We illustrate the procedure in the context of generalized hypergeometric functions, and give an example for a type of q-loop bubble diagram.

  17. Quantum entanglement of helium-like systems with varying-Z: compact state-of-the-art CI wave functions

    Science.gov (United States)

    López-Rosa, S.; Esquivel, R. O.; Plastino, A. R.; Dehesa, J. S.

    2015-09-01

    In this work we have performed state-of-the-art configuration-interaction (CI) calculations to determine the linear and von Neumann entanglement entropies for the helium-like systems with varying nuclear charge Z in the range 1≤slant Z≤slant 10. The focus of the work resides on determining accurate entanglement values for 2-electron systems with the lowest computational cost through compact CI-wave functions. Our entanglement results for the helium atom fully agree with the results obtained with higher quality wave functions of the Kinoshita type (Dehesa [5]). We find that the correlation energy is linearly related to the entanglement measures associated with the linear and von Neumann entropies of the single-particle reduced density matrizes, which sheds new light on the physical implications of entanglement in helium-like systems. Moreover, we report CI-wave-function-based benchmark results for the entanglement values for all members of the helium isoelectronic series with an accuracy similar to that of Kinoshita-type wave functions. Finally, we give parametric expressions of the linear and von Neumann entanglement measures for two-electron systems as Z varies from 1 to 10.

  18. Calculation of laser induced impulse based on the laser supported detonation wave model with dissociation, ionization and radiation

    Energy Technology Data Exchange (ETDEWEB)

    Gan, Li, E-mail: ligan0001@gmail.com; Mousen, Cheng; Xiaokang, Li [College of Aerospace Science and Engineering, National University of Defense Technology, Changsha (China)

    2014-03-15

    In the laser intensity range that the laser supported detonation (LSD) wave can be maintained, dissociation, ionization and radiation take a substantial part of the incidence laser energy. There is little treatment on the phenomenon in the existing models, which brings obvious discrepancies between their predictions and the experiment results. Taking into account the impact of dissociation, ionization and radiation in the conservations of mass, momentum and energy, a modified LSD wave model is developed which fits the experimental data more effectively rather than the existing models. Taking into consideration the pressure decay of the normal and the radial rarefaction, the laser induced impulse that is delivered to the target surface is calculated in the air; and the dependencies of impulse performance on laser intensity, pulse width, ambient pressure and spot size are indicated. The results confirm that the dissociation is the pivotal factor of the appearance of the momentum coupling coefficient extremum. This study focuses on a more thorough understanding of LSD and the interaction between laser and matter.

  19. Gravity wave propagation in the realistic atmosphere based on a three-dimensional transfer function model

    Directory of Open Access Journals (Sweden)

    L. Sun

    2007-10-01

    Full Text Available In order to study the filter effect of the background winds on the propagation of gravity waves, a three-dimensional transfer function model is developed on the basis of the complex dispersion relation of internal gravity waves in a stratified dissipative atmosphere with background winds. Our model has successfully represented the main results of the ray tracing method, e.g. the trend of the gravity waves to travel in the anti-windward direction. Furthermore, some interesting characteristics are manifest as follows: (1 The method provides the distribution characteristic of whole wave fields which propagate in the way of the distorted concentric circles at the same altitude under the control of the winds. (2 Through analyzing the frequency and wave number response curve of the transfer function, we find that the gravity waves in a wave band of about 15–30 min periods and of about 200–400 km horizontal wave lengths are most likely to propagate to the 300-km ionospheric height. Furthermore, there is an obvious frequency deviation for gravity waves propagating with winds in the frequency domain. The maximum power of the transfer function with background winds is smaller than that without background winds. (3 The atmospheric winds may act as a directional filter that will permit gravity wave packets propagating against the winds to reach the ionospheric height with minimum energy loss.

  20. The small K{sub {pi}} component in the K{sup *} wave functions

    Energy Technology Data Exchange (ETDEWEB)

    Xiao, C.W.; Aceti, F. [Institutos de Investigacion de Paterna, Departamento de Fisica Teorica y IFIC, Centro Mixto Universidad de Valencia-CSIC, Valencia (Spain); Bayar, M. [Institutos de Investigacion de Paterna, Departamento de Fisica Teorica y IFIC, Centro Mixto Universidad de Valencia-CSIC, Valencia (Spain); Kocaeli University, Department of Physics, Izmit (Turkey)

    2013-02-15

    We use a recently developed formalism which generalizes Weinberg's compositeness condition to partial waves higher than s -wave in order to determine the probability of having a K{sub {pi}} component in the K{sup *} wave function. A fit is made to the K{sub {pi}} phase shifts in p-wave, from where the coupling of K{sup *} to K{sub {pi}} and the K{sub {pi}} loop function are determined. These ingredients allow us to determine that the K{sup *} is a genuine state, different from a K{sub {pi}} component, in a proportion of about 80%. (orig.)

  1. Accurate quantum wave packet calculations for the F + HCl → Cl + HF reaction on the ground 1(2)A' potential energy surface.

    Science.gov (United States)

    Bulut, Niyazi; Kłos, Jacek; Alexander, Millard H

    2012-03-14

    We present converged exact quantum wave packet calculations of reaction probabilities, integral cross sections, and thermal rate coefficients for the title reaction. Calculations have been carried out on the ground 1(2)A' global adiabatic potential energy surface of Deskevich et al. [J. Chem. Phys. 124, 224303 (2006)]. Converged wave packet reaction probabilities at selected values of the total angular momentum up to a partial wave of J = 140 with the HCl reagent initially selected in the v = 0, j = 0-16 rovibrational states have been obtained for the collision energy range from threshold up to 0.8 eV. The present calculations confirm an important enhancement of reactivity with rotational excitation of the HCl molecule. First, accurate integral cross sections and rate constants have been calculated and compared with the available experimental data.

  2. Robust Wave Resource Estimation

    DEFF Research Database (Denmark)

    Lavelle, John; Kofoed, Jens Peter

    2013-01-01

    An assessment of the wave energy resource at the location of the Danish Wave Energy test Centre (DanWEC) is presented in this paper. The Wave Energy Converter (WEC) test centre is located at Hanstholm in the of North West Denmark. Information about the long term wave statistics of the resource...... is necessary for WEC developers, both to optimise the WEC for the site, and to estimate its average yearly power production using a power matrix. The wave height and wave period sea states parameters are commonly characterized with a bivariate histogram. This paper presents bivariate histograms and kernel...... density estimates of the PDF as a function both of Hm0 and Tp, and Hm0 and T0;2, together with the mean wave power per unit crest length, Pw, as a function of Hm0 and T0;2. The wave elevation parameters, from which the wave parameters are calculated, are filtered to correct or remove spurious data...

  3. 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.

  4. Photodissociation of water. II. Wave packet calculations for the photofragmentation of H2O and D2O in the B˜ band

    Science.gov (United States)

    van Harrevelt, Rob; van Hemert, Marc C.

    2000-04-01

    A complete three-dimensional quantum mechanical description of the photodissociation of water in the B˜ band, starting from its rotational ground state, is presented. In order to include B˜-X˜ vibronic coupling and the B˜-Ã Renner-Teller coupling, diabatic electronic states have been constructed from adiabatic electronic states and matrix elements of the electronic angular momentum operators, following the procedure developed by A. J. Dobbyn and P. J. Knowles [Mol. Phys. 91, 1107 (1997)], using the ab initio results discussed in the preceding paper. The dynamics is studied using wave packet methods, and the evolution of the time-dependent wave function is discussed in detail. Results for the H2O and D2O absorption spectra, OH(A)/OH(X) and OD(A)/OD(X) branching ratios, and rovibrational distributions of the OH and OD fragments are presented and compared with available experimental data. The present theoretical results agree at least qualitatively with the experiments. The calculations show that the absorption spectrum and the product state distributions are strongly influenced by long-lived resonances on the adiabatic B˜ state. It is also shown that molecular rotation plays an important role in the photofragmentation process, due to both the Renner-Teller B˜-X˜ mixing, and the strong effect of out-of-plane molecular rotations (K>0) on the dynamics at near linear HOH and HHO geometries.

  5. Substituent Inductive Effects on the Electrochemical Oxidation of Flavonoids Studied by Square Wave Voltammetry and Ab Initio Calculations.

    Science.gov (United States)

    Arroyo-Currás, Netzahualcóyotl; Rosas-García, Víctor M; Videa, Marcelo

    2016-10-27

    Flavonoids are natural products commonly found in the human diet that show antioxidant, anti-inflammatory and anti-hepatotoxic activities. These nutraceutical properties may relate to the electrochemical activity of flavonoids. To increase the understanding of structure-electrochemical activity relations and the inductive effects that OH substituents have on the redox potential of flavonoids, we carried out square-wave voltammetry experiments and ab initio calculations of eight flavonoids selected following a systematic variation in the number of hydroxyl substituents and their location on the flavan backbone: three flavonols, three anthocyanidins, one anthocyanin and the flavonoid backbone flavone. We compared the effect that the number of -OH groups in the ring B of flavan has on the oxidation potential of the flavonoids considered, finding linear correlations for both flavonols and anthocyanidins ( R 2 = 0.98 ). We analyzed the effects that position and number of -OH substituents have on electron density distributions via ab initio quantum chemical calculations. We present direct correlations between structural features and oxidation potentials that provide a deeper insight into the redox chemistry of these molecules.

  6. 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

  7. 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.

  8. Class of variational singlet wave functions for the Hubbard model away from half filling

    Science.gov (United States)

    Anderson, P. W.; Shastry, B. S.; Hristopulos, D.

    1989-11-01

    We present a class of variational wave functions for strong-coupling Heisenberg Hubbard models. These are written in the form of three factors-a pair of determinants and a Jastrow function-and are made out of orbitals, a la Hartree-Fock theory, which solve a fictitious one-body problem. The wave functions respect various constraints known from general principles and appear to be potentially useful in understanding the possible behavior of the models in quantitative terms.

  9. Class of variational singlet wave functions for the Hubbard model away from half filling

    Energy Technology Data Exchange (ETDEWEB)

    Anderson, P.W. (Joseph Henry Laboratories of Physics, Princeton University, Princeton, New Jersey 08544 (USA)); Shastry, B.S. (AT T Bell Laboratories, 1D-234 Murray Hill, New Jersey 07974 (USA)); Hristopulos, D. (Joseph Henry Laboratories of Physics, Princeton University, Princeton, New Jersey 08544 (USA))

    1989-11-01

    We present a class of variational wave functions for strong-coupling Heisenberg Hubbard models. These are written in the form of three factors---a pair of determinants and a Jastrow function---and are made out of orbitals, {ital a} {ital la} Hartree-Fock theory, which solve a fictitious one-body problem. The wave functions respect various constraints known from general principles and appear to be potentially useful in understanding the possible behavior of the models in quantitative terms.

  10. Expansion of arbitrary electromagnetic fields in terms of vector spherical wave functions.

    Science.gov (United States)

    Moreira, Wendel Lopes; Neves, Antonio Alvaro Ranha; Garbos, Martin K; Euser, Tijmen G; Cesar, Carlos Lenz

    2016-02-08

    Since 1908, when Mie reported analytical expressions for the fields scattered by a spherical particle upon incidence of plane-waves, generalizing his analysis for the case of an arbitrary incident wave has been an open question because of the cancellation of the prefactor radial spherical Bessel function. This cancellation was obtained before by our own group for a highly focused beam centered in the objective. In this work, however, we show for the first time how these terms can be canceled out for any arbitrary incident field that satisfies Maxwells equations, and obtain analytical expressions for the beam shape coefficients. We show several examples on how to use our method to obtain analytical beam shape coefficients for: Bessel beams, general hollow waveguide modes and specific geometries such as cylindrical and rectangular. Our method uses the vector potential, which shows the interesting characteristic of being gauge invariant. These results are highly relevant for speeding up numerical calculation of light scattering applications such as the radiation forces acting on spherical particles placed in an arbitrary electromagnetic field, as in an optical tweezers system.

  11. Matrix-product-based projected wave functions ansatz for quantum many-body ground states

    Science.gov (United States)

    Chou, Chung-Pin; Pollmann, Frank; Lee, Ting-Kuo

    2012-07-01

    We introduce a projected wave function approach based on projection operators in the form of matrix-product operators (MPOs). Our approach allows us to variationally improve the short-range entanglement of a given trial wave function by optimizing the matrix elements of the MPOs while the long-range entanglement is contained in the initial guess of the wave function. The optimization is performed using standard variational Monte Carlo techniques. We demonstrate the efficiency of our approach by considering a one-dimensional model of interacting spinless fermions. In addition, we indicate how to generalize this approach to higher dimensions using projection operators which are based on tensor products.

  12. Coupling electromagnetic pulse-shaped waves into wire-like interconnection structures with a non-linear protection – Time domain calculations by the PEEC method

    Directory of Open Access Journals (Sweden)

    G. Wollenberg

    2004-01-01

    Full Text Available An interconnection system whose loads protected by a voltage suppressor and a low-pass filter against overvoltages caused by coupling pulse-shaped electromagnetic waves is analyzed. The external wave influencing the system is assumed as a plane wave with HPM form. The computation is provided by a full-wave PEEC model for the interconnection structure incorporated in the SPICE code. Thus, nonlinear elements of the protection circuit can be included in the calculation. The analysis shows intermodulation distortions and penetrations of low frequency interferences caused by intermodulations through the protection circuits. The example examined shows the necessity of using full-wave models for interconnections together with non-linear circuit solvers for simulation of noise immunity in systems protected by nonlinear devices.

  13. Lifetimes and wave functions of ozone metastable vibrational states near the dissociation limit in full symmetry approach

    CERN Document Server

    Lapierre, David; Kochanov, Roman; Kokoouline, Viatcheslav; Tyuterev, Vladimir

    2016-01-01

    Energies and lifetimes (widths) of vibrational states above the lowest dissociation limit of $^{16}$O$_3$ were determined using a previously-developed efficient approach, which combines hyperspherical coordinates and a complex absorbing potential. The calculations are based on a recently-computed potential energy surface of ozone determined with a spectroscopic accuracy [J. Chem. Phys. {\\bf 139}, 134307 (2013)]. The effect of permutational symmetry on rovibrational dynamics and the density of resonance states in O$_3$ is discussed in detail. Correspondence between quantum numbers appropriate for short- and long-range parts of wave functions of the rovibrational continuum is established. It is shown, by symmetry arguments, that the allowed purely vibrational ($J=0$) levels of $^{16}$O$_3$ and $^{18}$O$_3$, both made of bosons with zero nuclear spin, cannot dissociate on the ground state potential energy surface. Energies and wave functions of bound states of the ozone isotopologue $^{16}$O$_3$ with rotational ...

  14. Two-state model based on the block-localized wave function method

    Science.gov (United States)

    Mo, Yirong

    2007-06-01

    The block-localized wave function (BLW) method is a variant of ab initio valence bond method but retains the efficiency of molecular orbital methods. It can derive the wave function for a diabatic (resonance) state self-consistently and is available at the Hartree-Fock (HF) and density functional theory (DFT) levels. In this work we present a two-state model based on the BLW method. Although numerous empirical and semiempirical two-state models, such as the Marcus-Hush two-state model, have been proposed to describe a chemical reaction process, the advantage of this BLW-based two-state model is that no empirical parameter is required. Important quantities such as the electronic coupling energy, structural weights of two diabatic states, and excitation energy can be uniquely derived from the energies of two diabatic states and the adiabatic state at the same HF or DFT level. Two simple examples of formamide and thioformamide in the gas phase and aqueous solution were presented and discussed. The solvation of formamide and thioformamide was studied with the combined ab initio quantum mechanical and molecular mechanical Monte Carlo simulations, together with the BLW-DFT calculations and analyses. Due to the favorable solute-solvent electrostatic interaction, the contribution of the ionic resonance structure to the ground state of formamide and thioformamide significantly increases, and for thioformamide the ionic form is even more stable than the covalent form. Thus, thioformamide in aqueous solution is essentially ionic rather than covalent. Although our two-state model in general underestimates the electronic excitation energies, it can predict relative solvatochromic shifts well. For instance, the intense π →π* transition for formamide upon solvation undergoes a redshift of 0.3eV, compared with the experimental data (0.40-0.5eV).

  15. PICASSO: Lithosphere Structure in the Western Mediterranean from Ps Receiver Functions and Rayleigh Wave Tomography

    Science.gov (United States)

    Palomeras, I.; Thurner, S.; Levander, A.; Humphreys, E.; Miller, M. S.; Carbonell, R.; Gallart, J.

    2012-04-01

    The western Mediterranean is a diffuse plate boundary separating the African and Eurasian plates. Cenozoic deformation is centered on the Gibraltar arc and Alboran Sea, and occupies a wide area from the southern Iberian Massif in Spain to the Atlas Mountains in Morocco. We present a model of the lithospheric structure of this region derived from Rayleigh wave tomography and Ps receiver functions, using data from the PICASSO (Program to Investigate Convective Alboran Sea System Overturn) linear broadband array of ~100 seismographs. This array is deployed from central Spain to the Morocco-Algerian border. We complement these data with some of that recorded by IberArray, an areal broadband array, operated by the Spanish seismological community, covering the same region with a uniform 50 km x 50 km grid of stations. Rayleigh phase velocities have been measured from 20-167s period using the two-plane-wave method to remove complications due to multi-pathing, and finite-frequency kernels to improve lateral resolution. The phase velocities were inverted for 1D structure on a 0.25 by 0.25 degree grid. Ps receiver functions at 1Hz and 2Hz were calculated for the same area using water-level and time-domain iterative deconvolution, and were then CCP stacked. The Rayleigh wave shear velocity model, jointly interpreted with the discontinuity structure from the CCP stack, shows the first-order lithospheric structure, and the lithosphere-asthenosphere boundary (LAB). From north to south along the PICASSO profile: The lithosphere is ~120 km thick beneath the Iberian Massif, where it has the highest shear velocity, 4.45 km/s. To the south the lithosphere thins dramatically beneath the Betic Mountains to ~85 km, and then varies in thickness and decreases in velocity beneath the Alboran Sea and Gibraltar Arc. The thinnest lithosphere, ~60 km, is observed beneath the Rif mountains and Middle Atlas, with a low velocity feature (4.2 km/s) at ~60 km depth beneath a site of Late Cenozoic

  16. Real-space and plane-wave hybrid method for electronic structure calculations for two-dimensional materials

    Science.gov (United States)

    Do, V. Nam; Le, H. Anh; Vu, V. Thieu

    2017-04-01

    We propose a computational approach to combining the plane-wave method and the real-space treatment to describe the periodic variation in the material plane and the decay of wave functions from the material surfaces. The proposed approach is natural for two-dimensional material systems and thus may circumvent some intrinsic limitations involving the artificial replication of material layers in traditional supercell methods. In particular, we show that the proposed method is easy to implement and, especially, computationally effective since low-cost computational algorithms, such as iterative and recursive techniques, can be used to treat matrices with block tridiagonal structure. Using this approach we show first-principles features that supplement the current knowledge of some fundamental issues in bilayer graphene systems, including the coupling between the two graphene layers, the preservation of the σ band of monolayer graphene in the electronic structure of the bilayer system, and the differences in low-energy band structure between the AA- and AB-stacked configurations.

  17. Calculation of the spatial distribution of defects and cascade- probability functions in the materials

    Science.gov (United States)

    Kupchishin, A. I.; Kupchishin, A. A.; Shmygalev, E. V.; Shmygaleva, T. A.; Tlebaev, K. B.

    2014-11-01

    In this article we carried out the calculations of the depth distribution of implanted ions of arsenic and indium, loss of energy and cascade-probability functions in silicon. Comparison of the calculations with the experimental data is in the satisfactory agreement. The computer simulation and analysis of the characteristics of ions depending on the depth of penetration and the number of interactions were carried out.

  18. Calculations of spin response functions in rings with Siberian Snakes and spin rotators

    Directory of Open Access Journals (Sweden)

    Yu. M. Shatunov

    2009-02-01

    Full Text Available The so-called spin response formalism, which is linear response theory applied to spin dynamics in storage rings, can calculate the resonance strengths for spin flippers in storage rings of arbitrary structure, including rings with Siberian Snakes and spin rotators. We calculate so-called spin response functions for a model of the RHIC lattice, for various scenarios of spin rotator settings.

  19. A new representation of the many body wave function and its application as a post Hartree-Fock energy variation method

    OpenAIRE

    Uemura, Wataru

    2011-01-01

    In this paper, we introduce a new representation of many body electron wave function and a few calculation results of the ground state energies of many body systems using that representation, which is systematically better than the Hartree-Fock approximation.

  20. Potential applications of low-energy shock waves in functional urology.

    Science.gov (United States)

    Wang, Hung-Jen; Cheng, Jai-Hong; Chuang, Yao-Chi

    2017-08-01

    A shock wave, which carries energy and can propagate through a medium, is a type of continuous transmitted sonic wave with a frequency of 16 Hz-20 MHz. It is accompanied by processes involving rapid energy transformations. The energy associated with shock waves has been harnessed and used for various applications in medical science. High-energy extracorporeal shock wave therapy is the most successful application of shock waves, and has been used to disintegrate urolithiasis for 30 years. At lower energy levels, however, shock waves have enhanced expression of vascular endothelial growth factor, endothelial nitric oxide synthase, proliferating cell nuclear antigen, chemoattractant factors and recruitment of progenitor cells; shock waves have also improved tissue regeneration. Low-energy shock wave therapy has been used clinically with musculoskeletal disorders, ischemic cardiovascular disorders and erectile dysfunction, through the mechanisms of neovascularization, anti-inflammation and tissue regeneration. Furthermore, low-energy shock waves have been proposed to temporarily increase tissue permeability and facilitate intravesical drug delivery. The present review article provides information on the basics of shock wave physics, mechanisms of action on the biological system and potential applications in functional urology. © 2017 The Japanese Urological Association.

  1. Subtleties in the beta-function calculation of N = 1 supersymmetric gauge theories

    Energy Technology Data Exchange (ETDEWEB)

    Cherchiglia, A.L. [ICEx, Universidade Federal de Minas Gerais, Departamento de Fisica, P.O. Box 702, Belo Horizonte, MG (Brazil); Universidad de Granada, Departamento de Fisica Teorica y del Cosmos and CAFPE, Granada (Spain); Sampaio, Marcos [ICEx, Universidade Federal de Minas Gerais, Departamento de Fisica, P.O. Box 702, Belo Horizonte, MG (Brazil); Hiller, B. [CFisUC, Universidade de Coimbra, Departamento de Fisica, Faculdade de Ciencias e Tecnologia, Coimbra (Portugal); Scarpelli, A.P.B. [Setor Tecnico-Cientifico, Departamento de Policia Federal, Sao Paulo (Brazil)

    2016-02-15

    We investigate some peculiarities in the calculation of the two-loop beta function of N = 1 supersymmetric models which are intimately related to the so-called ''anomaly puzzle''. There is an apparent paradox when the computation is performed in the framework of the covariant derivative background field method. In this formalism, there is obtained a finite two-loop effective action, although a non-null coefficient for the beta function is achieved by means of the renormalized two-point function in the background field. We show that if the standard background field method is used, this two-point function has a divergent part which allows for the calculation of the beta function via the renormalization constants, as usual. Therefore, we conjecture that this paradox has its origin in the covariant supergraph formalism itself, possibly being an artifact of the rescaling anomaly. (orig.)

  2. Spectral Domain Approach Using Spheroidal Wave Functions to Analyze the Dispersion Characteristics of Dielectric and Ferrite Filled Microstrip Lines.

    Science.gov (United States)

    Tesfaye, Meskerem Ruth

    Microstrips are open waveguiding structures that are used in electronics. In this research, we compute the effective dielectric constants of open microstrip transmission lines using spheroidal wave functions and the spectral domain method. The microstrips considered are the dielectric filled and the ferrite filled microstrips. The magnetic field, electric field and current density relations for the boundary value problem associated with the open microstrip line are determined using Maxwell's equations. The field quantities and the boundary conditions are transformed to the spectral domain. The integro-differential equations that govern the electromagnetic fields are discretized using Galerkin's generalized moment method in the spectral domain. The effective dielectric constant is calculated for frequencies up to 100 GHZ for waveguides with dimensions on the order of a millimeter. An analysis of dielectric filled microstrips using the Fourier integrals was introduced by Denlinger. The results achieved were dependent on the assumed form of current distribution on the strip, which is not known a priori. Itoh and Mittra approached the problem by combining Galerkin's moment method with the spectral domain method. The difficulty of finding the current distribution exactly is avoided. Galerkin's moment method can be applied using any set of complete basis functions that meet the boundary conditions. If the choice of basis functions is not optimal more expansion terms will be needed to achieve the desired accuracy. This implies solving a larger size matrix. Itoh and Mittra used the Walsh functions to expand the current on the microstrip. The behavior of the current at the edges of the microstrip was not incorporated in the choice of basis functions. Itoh later used sinusoidal functions with edge conditions. The results were better than those achieved using the Walsh functions. Hechtman, et al. later used spheroidal wave functions. More accurate results were achieved and

  3. 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...

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

    Science.gov (United States)

    Kelly, James F; McGough, Robert J

    2016-08-01

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

  5. On the fractional Fourier and continuous fractional wave packet transforms of almost periodic functions

    National Research Council Canada - National Science Library

    Banu Ünalmis Uzun

    2017-01-01

    We state the fractional Fourier transform and the continuous fractional wave packet transform as ways for analyzing persistent signals such as almost periodic functions and strong limit power signals...

  6. Extracting the Green's function of attenuating heterogeneous acoustic media from uncorrelated waves.

    Science.gov (United States)

    Snieder, Roel

    2007-05-01

    The Green's function of acoustic or elastic wave propagation can, for loss-less media, be retrieved by correlating the wave field that is excited by random sources and is recorded at two locations. Here the generalization of this idea to attenuating acoustic waves in an inhomogeneous medium is addressed, and it is shown that the Green's function can be retrieved from waves that are excited throughout the volume by spatially uncorrelated injection sources with a power spectrum that is proportional to the local dissipation rate. For a finite volume, one needs both volume sources and sources at the bounding surface for the extraction of the Green's functions. For the special case of a homogeneous attenuating medium defined over a finite volume, the phase and geometrical spreading of the Green's function is correctly retrieved when the volume sources are ignored, but the attenuation is not.

  7. Tool Use and the Development of the Function Concept: From Repeated Calculations to Functional Thinking

    Science.gov (United States)

    Doorman, Michiel; Drijvers, Paul; Gravemeijer, Koeno; Boon, Peter; Reed, Helen

    2012-01-01

    The concept of function is a central but difficult topic in secondary school mathematics curricula, which encompasses a transition from an operational to a structural view. The question in this paper is how the use of computer tools may foster this transition. With domain-specific pedagogical knowledge on the learning of function as a point of…

  8. A New Method for Calculating the Transfer Functions in Quasiresonant Converters

    Directory of Open Access Journals (Sweden)

    LASCU, M.

    2013-08-01

    Full Text Available A matrix method for deriving the audiosusceptibility and the control to output transfer functions in quasiresonant converters (QRCs is presented. The method is based on the state-space description of the parent converter and it has the advantage of generality in the sense it can be applied to any topology. Moreover, it can be easily absorbed in MATLAB under Symbolic Toolbox, substantially reducing the calculation effort and time. Using this method the control to output transfer function of the QRC Cuk converter is calculated for the first time. The method is verified compared to other tools and perfect agreement is observed for second order classical converters.

  9. Structure of the channeling electrons wave functions under dynamical chaos conditions

    Energy Technology Data Exchange (ETDEWEB)

    Shul’ga, N.F. [National Science Center “Kharkov Institute of Physics and Technology”, 1, Akademicheskaya St., Kharkov 61108 (Ukraine); V.N. Karazin National University, 4, Svodody Sq., Kharkov 61022 (Ukraine); Syshchenko, V.V., E-mail: syshch@yandex.ru [Belgorod National Research University, 85, Pobedy St., Belgorod 308015 (Russian Federation); Tarnovsky, A.I. [Belgorod National Research University, 85, Pobedy St., Belgorod 308015 (Russian Federation); Isupov, A.Yu. [Laboratory of High Energy Physics, Joint Institute for Nuclear Research, 141980 Dubna, Moscow region (Russian Federation)

    2016-03-01

    The stationary wave functions of fast electrons axially channeling in the silicon crystal near [1 1 0] direction have been found numerically for integrable and non-integrable cases, for which the classical motion is regular and chaotic, respectively. The nodal structure of the wave functions in the quasi-classical region, where the energy levels density is high, is agreed with quantum chaos theory predictions.

  10. Calculating the n-point correlation function with general and efficient python code

    Science.gov (United States)

    Genier, Fred; Bellis, Matthew

    2018-01-01

    There are multiple approaches to understanding the evolution of large-scale structure in our universe and with it the role of baryonic matter, dark matter, and dark energy at different points in history. One approach is to calculate the n-point correlation function estimator for galaxy distributions, sometimes choosing a particular type of galaxy, such as luminous red galaxies. The standard way to calculate these estimators is with pair counts (for the 2-point correlation function) and with triplet counts (for the 3-point correlation function). These are O(n2) and O(n3) problems, respectively and with the number of galaxies that will be characterized in future surveys, having efficient and general code will be of increasing importance. Here we show a proof-of-principle approach to the 2-point correlation function that relies on pre-calculating galaxy locations in coarse “voxels”, thereby reducing the total number of necessary calculations. The code is written in python, making it easily accessible and extensible and is open-sourced to the community. Basic results and performance tests using SDSS/BOSS data will be shown and we discuss the application of this approach to the 3-point correlation function.

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

    Science.gov (United States)

    Lee, Gibbeum; Cho, Yeunwoo

    2018-01-01

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

  12. Calculation of semiconductor band gaps with the M06-L density functional.

    Science.gov (United States)

    Zhao, Yan; Truhlar, Donald G

    2009-02-21

    The performance of the M06-L density functional has been tested for band gaps in seven semiconductors plus diamond and MgO. Comparison with the local spin density approximation (LSDA), Becke-Lee-Yang-Parr (BLYP), Perdew-Burke-Eernzerhof (PBE), Tao-Perdew-Staroverov-Scuseria (TPSS), and Heyd-Scuseria-Ernzerhof (HSE) functionals shows that M06-L has improved performance for calculating band gaps as compared to other local functionals, but it is less accurate than the screened hybrid HSE functional for band gaps.

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

    Directory of Open Access Journals (Sweden)

    Hau-Tieng Wu

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

  14. First-principles Green's-function method for surface calculations: A pseudopotential localized basis set approach

    Science.gov (United States)

    Smidstrup, Søren; Stradi, Daniele; Wellendorff, Jess; Khomyakov, Petr A.; Vej-Hansen, Ulrik G.; Lee, Maeng-Eun; Ghosh, Tushar; Jónsson, Elvar; Jónsson, Hannes; Stokbro, Kurt

    2017-11-01

    We present an efficient implementation of a surface Green's-function method for atomistic modeling of surfaces within the framework of density functional theory using a pseudopotential localized basis set approach. In this method, the system is described as a truly semi-infinite solid with a surface region coupled to an electron reservoir, thereby overcoming several fundamental drawbacks of the traditional slab approach. The versatility of the method is demonstrated with several applications to surface physics and chemistry problems that are inherently difficult to address properly with the slab method, including metal work function calculations, band alignment in thin-film semiconductor heterostructures, surface states in metals and topological insulators, and surfaces in external electrical fields. Results obtained with the surface Green's-function method are compared to experimental measurements and slab calculations to demonstrate the accuracy of the approach.

  15. Does Early Algebraic Reasoning Differ as a Function of Students' Difficulty with Calculations versus Word Problems?

    Science.gov (United States)

    Powell, Sarah R; Fuchs, Lynn S

    2014-08-01

    According to national mathematics standards, algebra instruction should begin at kindergarten and continue through elementary school. Most often, teachers address algebra in the elementary grades with problems related to solving equations or understanding functions. With 789 2nd- grade students, we administered (a) measures of calculations and word problems in the fall and (b) an assessment of pre-algebraic reasoning, with items that assessed solving equations and functions, in the spring. Based on the calculation and word-problem measures, we placed 148 students into 1 of 4 difficulty status categories: typically performing, calculation difficulty, word-problem difficulty, or difficulty with calculations and word problems. Analyses of variance were conducted on the 148 students; path analytic mediation analyses were conducted on the larger sample of 789 students. Across analyses, results corroborated the finding that word-problem difficulty is more strongly associated with difficulty with pre-algebraic reasoning. As an indicator of later algebra difficulty, word-problem difficulty may be a more useful predictor than calculation difficulty, and students with word-problem difficulty may require a different level of algebraic reasoning intervention than students with calculation difficulty.

  16. Does Early Algebraic Reasoning Differ as a Function of Students’ Difficulty with Calculations versus Word Problems?

    Science.gov (United States)

    Powell, Sarah R.; Fuchs, Lynn S.

    2014-01-01

    According to national mathematics standards, algebra instruction should begin at kindergarten and continue through elementary school. Most often, teachers address algebra in the elementary grades with problems related to solving equations or understanding functions. With 789 2nd- grade students, we administered (a) measures of calculations and word problems in the fall and (b) an assessment of pre-algebraic reasoning, with items that assessed solving equations and functions, in the spring. Based on the calculation and word-problem measures, we placed 148 students into 1 of 4 difficulty status categories: typically performing, calculation difficulty, word-problem difficulty, or difficulty with calculations and word problems. Analyses of variance were conducted on the 148 students; path analytic mediation analyses were conducted on the larger sample of 789 students. Across analyses, results corroborated the finding that word-problem difficulty is more strongly associated with difficulty with pre-algebraic reasoning. As an indicator of later algebra difficulty, word-problem difficulty may be a more useful predictor than calculation difficulty, and students with word-problem difficulty may require a different level of algebraic reasoning intervention than students with calculation difficulty. PMID:25309044

  17. Large-scale all-electron density functional theory calculations using an enriched finite element basis

    CERN Document Server

    Kanungo, Bikash

    2016-01-01

    We present a computationally efficient approach to perform large-scale all-electron density functional theory calculations by enriching the classical finite element basis with compactly supported atom-centered numerical basis functions that are constructed from the solution of the Kohn-Sham (KS) problem for single atoms. We term these numerical basis functions as enrichment functions, and the resultant basis as the enriched finite element basis. The enrichment functions are compactly supported through the use of smooth cutoff functions, which enhances the conditioning and maintains the locality of the basis. The integrals involved in the evaluation of the discrete KS Hamiltonian and overlap matrix in the enriched finite element basis are computed using an adaptive quadrature grid based on the characteristics of enrichment functions. Further, we propose an efficient scheme to invert the overlap matrix by using a block-wise matrix inversion in conjunction with special reduced-order quadrature rules to transform...

  18. Does Early Algebraic Reasoning Differ as a Function of Students’ Difficulty with Calculations versus Word Problems?

    OpenAIRE

    Powell, Sarah R.; Fuchs, Lynn S.

    2014-01-01

    According to national mathematics standards, algebra instruction should begin at kindergarten and continue through elementary school. Most often, teachers address algebra in the elementary grades with problems related to solving equations or understanding functions. With 789 2nd- grade students, we administered (a) measures of calculations and word problems in the fall and (b) an assessment of pre-algebraic reasoning, with items that assessed solving equations and functions, in the spring. Ba...

  19. How the choice of model dielectric function affects the calculated observables

    Science.gov (United States)

    Vos, Maarten; Grande, Pedro L.

    2017-09-01

    It is investigated how the model used to describe a dielectric function (i.e. a Mermin, Drude, Drude-Lindhard, Levine-Louie with relaxation time dielectric function) affects the interpretation of a REELS experiment, the calculation of the electron inelastic mean free path as well proton stopping and straggling. Three dielectric functions are constructed that are based on different models describing a metal, but have identical loss functions in the optical limit. A loss function with the same shape, but half the amplitude, is used to derive four different model dielectric functions for an insulator. From these dielectric functions we calculate the differential inverse mean free path, the mean free path itself, as well as the stopping force and straggling for protons. The similarity of the underlying physics between proton stopping, straggling and the electron inelastic mean free path is stressed by describing all three in terms of the differential inverse inelastic mean free path. To further highlight the reason why observed quantities depend on the model dielectric function used we study partial differential inverse inelastic mean free paths, i.e. those obtained by integrating over only a limited range of momentum transfers. In this way it becomes quite transparent why the observable quantities depend on the choice of model dielectric function.

  20. Calculation of spin-densities within the context of density functional theory. The crucial role of the correlation functional

    NARCIS (Netherlands)

    Filatov, M; Cremer, D

    2005-01-01

    It is demonstrated that the LYP correlation functional is not suited to be used for the calculation of electron spin resonance hyperfine structure (HFS) constants, nuclear magnetic resonance spin-spin coupling constants, magnetic, shieldings and other properties that require a balanced account of

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

    Science.gov (United States)

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

    2017-10-01

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

  2. The calculation of twist-4 corrections to the photon structure function

    Science.gov (United States)

    Gorski, A. S.; Ioffe, B. L.; Khodjamirian, A. Yu.

    1992-06-01

    The twist-4 corrections to the photon structure function are calculated by the method previously suggested by the authors [1], using the operator expansion in the photon virtuality p 2 and correct analytical properties of photon-photon scattering amplitude in p 2.

  3. Optimal catalyst curves: Connecting density functional theory calculations with industrial reactor design and catalyst selection

    DEFF Research Database (Denmark)

    Jacobsen, C.J.H.; Dahl, Søren; Boisen, A.

    2002-01-01

    For ammonia synthesis catalysts a volcano-type relationship has been found experimentally. We demonstrate that by combining density functional theory calculations with a microkinetic model the position of the maximum of the volcano curve is sensitive to the reaction conditions. The catalytic...

  4. A Multireference Density Functional Approach to the Calculation of the Excited States of Uranium Ions

    Science.gov (United States)

    2007-03-01

    relativistic, truncated calculation is smaller yet, with a Hamiltonian with dimension of the order of 1010 configurations, barely within reach of modern...exact exchange with density functional approximations,” Journal of Chemical Physics, 105 (22) (1996). 103. Perdew, John P. and Karla Schmidt. Density

  5. Power and Sample Size Calculations for Logistic Regression Tests for Differential Item Functioning

    Science.gov (United States)

    Li, Zhushan

    2014-01-01

    Logistic regression is a popular method for detecting uniform and nonuniform differential item functioning (DIF) effects. Theoretical formulas for the power and sample size calculations are derived for likelihood ratio tests and Wald tests based on the asymptotic distribution of the maximum likelihood estimators for the logistic regression model.…

  6. CALCULATION OF POWER AND CHOICE OF BASIC FUNCTIONAL UNITS OF WIND POWER ELECTRIC-INSTALLATION

    OpenAIRE

    Kvitko A. V.; Goncharov A. Y.

    2014-01-01

    This article discusses the basic analytical expressions for the calculation of power generators and select features basic functional units of wind turbines, allowing the design phase to conduct a preliminary assessment of the effectiveness of wind power stations, which supplies specific consumers of electric power

  7. Calculation of excitation functions of the 54, 56, 57, 58 Fe (p, n ...

    Indian Academy of Sciences (India)

    Home; Journals; Pramana – Journal of Physics; Volume 83; Issue 4. Calculation of ... The excitation functions have been compared with experimental nuclear data. ... Proton-induced reaction cross-sections provide clues to understand the nuclear structure and offers a good testing ground for ideas about nuclear forces.

  8. Calculation of optical depths from an integral of the Voigt function

    Science.gov (United States)

    Milman, A. S.

    1978-01-01

    The optical depth along a vertical path in an atmosphere in hydrostatic equilibrium can be calculated from an integral of the Voigt function for the case where the absorption is due to spectral lines. Series expansions are presented that allow rapid evaluation of this integral over all values of the independent variables, frequency and pressure.

  9. Wave

    DEFF Research Database (Denmark)

    Ibsen, Lars Bo

    2008-01-01

    Estimates for the amount of potential wave energy in the world range from 1-10 TW. The World Energy Council estimates that a potential 2TW of energy is available from the world’s oceans, which is the equivalent of twice the world’s electricity production. Whilst the recoverable resource is many...... times smaller it remains very high. For example, whilst there is enough potential wave power off the UK to supply the electricity demands several times over, the economically recoverable resource for the UK is estimated at 25% of current demand; a lot less, but a very substantial amount nonetheless....

  10. A surface acoustic wave sensor functionalized with a polypyrrole molecularly imprinted polymer for selective dopamine detection.

    Science.gov (United States)

    Maouche, Naima; Ktari, Nadia; Bakas, Idriss; Fourati, Najla; Zerrouki, Chouki; Seydou, Mahamadou; Maurel, François; Chehimi, Mohammed Mehdi

    2015-11-01

    A surface acoustic wave sensor operating at 104 MHz and functionalized with a polypyrrole molecularly imprinted polymer has been designed for selective detection of dopamine (DA). Optimization of pyrrole/DA ratio, polymerization and immersion times permitted to obtain a highly selective sensor, which has a sensitivity of 0.55°/mM (≈ 550 Hz/mM) and a detection limit of ≈ 10 nM. Morphology and related roughness parameters of molecularly imprinted polymer surfaces, before and after extraction of DA, as well as that of the non imprinted polymer were characterized by atomic force microscopy. The developed chemosensor selectively recognized dopamine over the structurally similar compound 4-hydroxyphenethylamine (referred as tyramine), or ascorbic acid,which co-exists with DA in body fluids at a much higher concentration. Selectivity tests were also carried out with dihydroxybenzene, for which an unexpected phase variation of order of 75% of the DA one was observed. Quantum chemical calculations, based on the density functional theory, were carried out to determine the nature of interactions between each analyte and the PPy matrix and the DA imprinted PPy polypyrrole sensing layer in order to account for the important phase variation observed during dihydroxybenzene injection. Copyright © 2015 John Wiley & Sons, Ltd.

  11. Bayesian extraction of the parton distribution amplitude from the Bethe-Salpeter wave function

    Science.gov (United States)

    Gao, Fei; Chang, Lei; Liu, Yu-xin

    2017-07-01

    We propose a new numerical method to compute the parton distribution amplitude (PDA) from the Euclidean Bethe-Salpeter wave function. The essential step is to extract the weight function in the Nakanishi representation of the Bethe-Salpeter wave function in Euclidean space, which is an ill-posed inversion problem, via the maximum entropy method (MEM). The Nakanishi weight function as well as the corresponding light-front parton distribution amplitude (PDA) can be well determined. We confirm prior work on PDA computations, which was based on different methods.

  12. Bayesian extraction of the parton distribution amplitude from the Bethe–Salpeter wave function

    Directory of Open Access Journals (Sweden)

    Fei Gao

    2017-07-01

    Full Text Available We propose a new numerical method to compute the parton distribution amplitude (PDA from the Euclidean Bethe–Salpeter wave function. The essential step is to extract the weight function in the Nakanishi representation of the Bethe–Salpeter wave function in Euclidean space, which is an ill-posed inversion problem, via the maximum entropy method (MEM. The Nakanishi weight function as well as the corresponding light-front parton distribution amplitude (PDA can be well determined. We confirm prior work on PDA computations, which was based on different methods.

  13. Tool use and the development of the function concept: from repeated calculations to functional thinking

    NARCIS (Netherlands)

    Doorman, L.M.|info:eu-repo/dai/nl/126974764; Drijvers, P.H.M.|info:eu-repo/dai/nl/074302922; Gravemeijer, K.P.E.|info:eu-repo/dai/nl/07040612X; Boon, P.B.J.|info:eu-repo/dai/nl/203374207; Reed, H.

    2012-01-01

    The concept of function is a central but difficult topic in secondary school mathematics curricula, which encompasses a transition from an operational to a structural view. The question in this paper is how the use of computer tools may foster this transition. With domain-specific pedagogical

  14. Analytic continuation-free Green's function approach to correlated electronic structure calculations

    Science.gov (United States)

    Östlin, A.; Vitos, L.; Chioncel, L.

    2017-09-01

    We present a charge self-consistent scheme combining density functional and dynamical mean field theory, which uses Green's functions of multiple-scattering type. In this implementation, the many-body effects are incorporated into the Kohn-Sham iterative scheme without the need for the numerically ill-posed analytic continuation of the Green's function and of the self-energy, which was previously a bottleneck in multiple-scattering-type Green's function approaches. This is achieved by producing the Kohn-Sham Hamiltonian in the subspace of correlated partial waves and allows to formulate the Green's function directly on the Matsubara axis. The spectral moments of the Matsubara Green's function enable us to put together the real-space charge density, therefore, the charge self-consistency can be achieved. Our results for the spectral functions (density of states) and equation-of-state curves for transition-metal elements Fe, Ni, and FeAl compound agree very well with those of Hamiltonian-based LDA+DMFT implementations. The current implementation improves on numerical accuracy, compared to previous implementations where analytic continuation was required at each Kohn-Sham self-consistent step. A minimal effort aside from the multiple-scattering formulation is required, and the method can be generalized in several ways that are interesting for applications to real materials.

  15. Test of gamma-ray strength functions in nuclear reaction model calculations

    Energy Technology Data Exchange (ETDEWEB)

    Kopecky, J. (Netherlands Energy Research Foundation ECN, P.O. Box 1, 1755 ZG Petten, (The Netherlands)); Uhl, M. (Institut fuer Radiumforschung und Kernphysik, Universitaet Wien, A1090 Wien, Boltzmanngasse 3, (Austria))

    1990-05-01

    The impact of models for {ital E}1 and {ital M}1 gamma-ray strength functions on the results of nuclear model calculations of total average radiation widths, radiative capture cross sections, and gamma-ray spectra has been studied. We considered strength functions that reproduce photoabsorption and/or average resonance data but significantly differ from each other at low gamma-ray energies. As the calculated quantities critically depend on the strength functions in this energy region, model calculations can be used to test the low-energy behavior of strength functions. By analyzing the {sup 197}Au, {sup 143}Nd, {sup 105}Pd, and {sup 93}Nd neutron capture reactions we found strong evidence for a model of the {ital E}1 strength function, which is characterized by the following properties: (i) an energy dependent spreading width of the underlying Lorentzian for the photoabsorption cross section and (ii) a nonzero, temperature dependent, limit as the transition energy tends to zero. This model is founded in theoretical work by Zaretskij, Sirotkin, and Kadmenskij and represents a partial breakdown of Brink's hypothesis.

  16. Magnetic coupling constants for MnO as calculated using hybrid density functional theory

    Science.gov (United States)

    Logsdail, Andrew J.; Downing, Christopher A.; Catlow, C. Richard A.; Sokol, Alexey A.

    2017-12-01

    The properties of MnO have been calculated using generalised gradient approximation (GGA-) and hybrid (h-) density functional theory (DFT), specifically variants of the popular PBE and PBESol exchange-correlation functionals. The GGA approaches are shown to be poor at reproducing experimental magnetic coupling constants and rhombohedral structural distortions, with the PBESol functional performing worse than PBE. In contrast, h-DFT results are in reasonable agreement with experiment. Calculation of the Néel temperatures using the mean-field approximation gives overestimates relative to experiment, but the discrepancies are as low as 15 K for the PBE0 approach and, generally, the h-DFT results are significant improvements over previous theoretical studies. For the Curie-Weiss temperature, larger disparities are observed between the theoretical results and previous experimental results.

  17. Hadron wave functions and the issue of nucleon deformation

    CERN Document Server

    Alexandrou, C; Tsapalis, A; Forcrand, Ph. de

    2003-01-01

    Using gauge invariant hadronic two- and three- density correlators we extract information on the spatial distributions of quarks in hadrons, and on hadron shape and multipole moments within quenched lattice QCD. Combined with the calculation of N to Delta transition amplitudes the issue of nucleon deformation can be addressed.

  18. Density functional calculations of elastic properties of portlandite, Ca(OH)(2)

    DEFF Research Database (Denmark)

    Laugesen, Jakob Lund

    2005-01-01

    elasticity, applying a least-square method. Young's modulus and bulk modulus are calculated from the stiffness matrix. The results are compared with the Brillouin zone spectroscopy results of F. Holuj et al. [F. Holuj, M. Drozdowski, M. Czajkowski, Brillouin spectrum of Ca(OH)(2), Solid State Commun., 56 (12......The elastic constants of portlandite, Ca(OH)(2), are calculated by use of density functional theory. A lattice optimization of an infinite (periodic boundary conditions) lattice is performed on which strains are applied. The elastic constants are extracted by minimizing Hooke's law of linear...

  19. A functional renormalization method for wave propagation in random media

    Science.gov (United States)

    Lamagna, Federico; Calzetta, Esteban

    2017-08-01

    We develop the exact renormalization group approach as a way to evaluate the effective speed of the propagation of a scalar wave in a medium with random inhomogeneities. We use the Martin-Siggia-Rose formalism to translate the problem into a non equilibrium field theory one, and then consider a sequence of models with a progressively lower infrared cutoff; in the limit where the cutoff is removed we recover the problem of interest. As a test of the formalism, we compute the effective dielectric constant of an homogeneous medium interspersed with randomly located, interpenetrating bubbles. A simple approximation to the renormalization group equations turns out to be equivalent to a self-consistent two-loops evaluation of the effective dielectric constant.

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

    Science.gov (United States)

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

    2016-02-01

    This paper presents a theoretical study of the propagation behavior of ultrasonic Love waves in nonhomogeneous functionally graded elastic materials, which is a vital problem in the mechanics of solids. The elastic properties (shear modulus) of a semi-infinite elastic half-space vary monotonically with the depth (distance from the surface of the material). The Direct Sturm-Liouville Problem that describes the propagation of Love waves in nonhomogeneous elastic functionally graded materials is formulated and solved by using two methods: i.e., (1) Finite Difference Method, and (2) Haskell-Thompson Transfer Matrix Method. The dispersion curves of phase and group velocity of surface Love waves in inhomogeneous elastic graded materials are evaluated. The integral formula for the group velocity of Love waves in nonhomogeneous elastic graded materials has been established. The effect of elastic non-homogeneities on the dispersion curves of Love waves is discussed. Two Love wave waveguide structures are analyzed: (1) a nonhomogeneous elastic surface layer deposited on a homogeneous elastic substrate, and (2) a semi-infinite nonhomogeneous elastic half-space. Obtained in this work, the phase and group velocity dispersion curves of Love waves propagating in the considered nonhomogeneous elastic waveguides have not previously been reported in the scientific literature. The results of this paper may give a deeper insight into the nature of Love waves propagation in elastic nonhomogeneous functionally graded materials, and can provide theoretical guidance for the design and optimization of Love wave based devices. Copyright © 2015 Elsevier B.V. All rights reserved.

  1. A comparative study of density functional and density functional tight binding calculations of defects in graphene

    Energy Technology Data Exchange (ETDEWEB)

    Zobelli, Alberto [Laboratoire de Physique des Solides, Univ. Paris Sud, CNRS UMR, Orsay (France); Ivanovskaya, Viktoria; Wagner, Philipp; Yaya, Abu; Ewels, Chris P. [Institut des Materiaux Jean Rouxel (IMN), CNRS UMR, University of Nantes (France); Suarez-Martinez, Irene [Nanochemistry Research Institute, Curtin University of Technology, Perth, Western Australia (Australia)

    2012-02-15

    The density functional tight binding approach (DFTB) is well adapted for the study of point and line defects in graphene based systems. After briefly reviewing the use of DFTB in this area, we present a comparative study of defect structures, energies, and dynamics between DFTB results obtained using the dftb+ code, and density functional results using the localized Gaussian orbital code, AIMPRO. DFTB accurately reproduces structures and energies for a range of point defect structures such as vacancies and Stone-Wales defects in graphene, as well as various unfunctionalized and hydroxylated graphene sheet edges. Migration barriers for the vacancy and Stone-Wales defect formation barriers are accurately reproduced using a nudged elastic band approach. Finally we explore the potential for dynamic defect simulations using DFTB, taking as an example electron irradiation damage in graphene. DFTB-MD derived sputtering energy threshold map for a carbon atom in a graphene plane. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  2. Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method

    DEFF Research Database (Denmark)

    Enkovaara, J.; Rostgaard, Carsten; Mortensen, Jens Jørgen

    2010-01-01

    challenges. In this article we present the projector augmented-wave (PAW) method as implemented in the GPAW program package (https://wiki.fysik.dtu.dk/gpaw) using a uniform real-space grid representation of the electronic wavefunctions. Compared to more traditional plane wave or localized basis set...

  3. Kinetic theory for distribution functions of wave-particle interactions in plasmas.

    Science.gov (United States)

    Kominis, Y; Ram, A K; Hizanidis, K

    2010-06-11

    The evolution of a charged particle distribution function under the influence of coherent electromagnetic waves in a plasma is determined from kinetic theory. For coherent waves, the dynamical phase space of particles is an inhomogeneous mix of chaotic and regular orbits. The persistence of long time correlations between the particle motion and the phase of the waves invalidates any simplifying Markovian or statistical assumptions--the basis for usual quasilinear theories. The generalized formalism in this Letter leads to a hierarchy of evolution equations for the reduced distribution function. The evolution operators, in contrast to the quasilinear theories, are time dependent and nonsingular and include the rich phase space dynamics of particles interacting with coherent waves.

  4. Comparison of an empirical S-wave velocity model and a calculated stress-strain model for a rock mass disturbed by mining

    Science.gov (United States)

    Krawiec, Krzysztof; Czarny, Rafał

    2017-11-01

    In the article a comparison analysis is presented between a numerical model of the stress and deformation state in a rock mass and an S-wave velocity model obtained as a result of in situ measurement. The research was conducted using data from the Jastrzębie and Moszczenica coal mines. The part of the rock mass examined was strongly disturbed by multi-seam exploitation of coal. To obtain the S-wave velocity model 6 hours of ambient seismic noise data were recorded using 11 seismometers. The propagation of the Rayleigh surface wave between the seismometers was reconstructed utilising the seismic interferometry and the cross correlation technique. Estimation of a two dimensional model of the Swave velocity field was performed on the basis of dispersion curves of the Rayleigh wave phase velocity. The stress and deformation field were calculated assuming a plane state of stress with the use of the elastic-plastic Coulomb-Mohr strength criterion. Images of the vertical stress, horizontal stress, vertical strain and horizontal strain as well as the subsidence profile on the model surface were obtained as a result of the calculation. Analysis of the results shows correlation between the field of S-wave velocity and the modelled field of stress and strain.

  5. Comparison of an empirical S-wave velocity model and a calculated stress-strain model for a rock mass disturbed by mining

    Directory of Open Access Journals (Sweden)

    Krawiec Krzysztof

    2017-01-01

    Full Text Available In the article a comparison analysis is presented between a numerical model of the stress and deformation state in a rock mass and an S-wave velocity model obtained as a result of in situ measurement. The research was conducted using data from the Jastrzębie and Moszczenica coal mines. The part of the rock mass examined was strongly disturbed by multi-seam exploitation of coal. To obtain the S-wave velocity model 6 hours of ambient seismic noise data were recorded using 11 seismometers. The propagation of the Rayleigh surface wave between the seismometers was reconstructed utilising the seismic interferometry and the cross correlation technique. Estimation of a two dimensional model of the Swave velocity field was performed on the basis of dispersion curves of the Rayleigh wave phase velocity. The stress and deformation field were calculated assuming a plane state of stress with the use of the elastic-plastic Coulomb-Mohr strength criterion. Images of the vertical stress, horizontal stress, vertical strain and horizontal strain as well as the subsidence profile on the model surface were obtained as a result of the calculation. Analysis of the results shows correlation between the field of S-wave velocity and the modelled field of stress and strain.

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

    Science.gov (United States)

    Chabysheva, Sophia S; Hiller, John R

    2014-12-01

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

  7. Method for calculating wave resistance in a catamaran by using a simple panel method; Kanbenna panel ho ni yoru katamaran no zoha teiko keisanho

    Energy Technology Data Exchange (ETDEWEB)

    Kataoka, K. [Kyushu University, Fukuoka (Japan). Faculty of Engineering

    1997-10-01

    This paper describes a method for calculating wave resistance in a catamaran by using a simple panel method. Two Wigley models were put side by side to make a catamaran, speccular images were taken on a face symmetrical in the left and right sides, and only one side (the demi-hull) was used as a region to be calculated. Considering blow-out onto the demi-hull surface and still water surface, a model was constituted, in which discrete vortices were distributed on the demi-hull camber to flow the vortices out to an infinitely distance place from the stern. A free surface condition according to double model linearization by Dawson was derived for this model in terms of numerical analysis. The Kutta`s condition is incorporated when SQCM is used concurrently with the Rankine source method, but not incorporated when not used. Calculations were performed on both conditions. Wave resistance was derived by using pressure integral on the hull surface. It is better to consider the Kutta`s condition when the distance between the demi-hulls is small. However, if the distance is large, or speed is great for the boat length resulting in less interference between the demi-hulls, there is very little difference due to the Kutta`s condition. Difference in the wave shapes causes how waves are made to vary. 11 refs., 8 figs.

  8. Improved Accuracy of Density Functional Theory Calculations for CO2 Reduction and Metal-Air Batteries

    DEFF Research Database (Denmark)

    Christensen, Rune; Hansen, Heine Anton; Vegge, Tejs

    2015-01-01

    .e. the electrocatalytic reduction of CO2 and metal-air batteries. In theoretical studies of electrocatalytic CO2 reduction, calculated DFT-level enthalpies of reaction for CO2reduction to various products are significantly different from experimental values[1-3]. In theoretical studies of metal-air battery reactions...... errors in DFT-level computational electrocatalytic CO2reduction is hence identified. The new insight adds increased accuracy e.g., for reaction to formic acid, where the experimental enthalpy of reaction is 0.15 eV. Previously, this enthalpy has been calculated without and with correctional approaches......, Nano Lett., 14, 1016 (2014) [6] J. Wellendorff, K. T. Lundgaard, A. Møgelhøj, V. Petzold, D. D. Landis, J. K. Nørskov, T. Bligaard, and K. W. Jacobsen, Phys. Rev. B, 85, 235149 (2012) Figure 1: Calculated enthalpies of reaction from CO2 to CH3OH (x axis) and HCOOH (y axis). Functional variations...

  9. EFFICIENT COMPUTATION OF PROLATE SPHEROIDAL WAVE FUNCTIONS IN RADIO ASTRONOMICAL SOURCE MODELING

    NARCIS (Netherlands)

    Noorishad, Parisa; Yatawatta, Sarod

    2011-01-01

    The application of orthonormal basis functions such as Prolate Spheroidal Wave Functions (PSWF) for accurate source modeling in radio astronomy has been comprehensively studied. They are of great importance for high fidelity, high dynamic range imaging with new radio telescopes as well as

  10. Density functional calculations of {sup 15}N chemical shifts in solvated dipeptides

    Energy Technology Data Exchange (ETDEWEB)

    Cai Ling; Fushman, David, E-mail: fushman@umd.edu; Kosov, Daniel S. [University of Maryland, Department of Chemistry and Biochemistry (United States)], E-mail: dkosov@umd.edu

    2008-06-15

    We performed density functional calculations to examine the effects of solvation, hydrogen bonding, backbone conformation, and the side chain on {sup 15}N chemical shielding in proteins. We used N-methylacetamide (NMA) and N-formyl-alanyl-X (with X being one of the 19 naturally occurring amino acids excluding proline) as model systems. In addition, calculations were performed for selected fragments from protein GB3. The conducting polarizable continuum model was employed to include the effect of solvent in the density functional calculations. Our calculations for NMA show that the augmentation of the polarizable continuum model with the explicit water molecules in the first solvation shell has a significant influence on isotropic {sup 15}N chemical shift but not as much on the chemical shift anisotropy. The difference in the isotropic chemical shift between the standard {beta}-sheet and {alpha}-helical conformations ranges from 0.8 to 6.2 ppm depending on the residue type, with the mean of 2.7 ppm. This is in good agreement with the experimental chemical shifts averaged over a database of 36 proteins containing >6100 amino acid residues. The orientation of the {sup 15}N chemical shielding tensor as well as its anisotropy and asymmetry are also in the range of values experimentally observed for peptides and proteins.

  11. Conjugate-gradient optimization method for orbital-free density functional calculations.

    Science.gov (United States)

    Jiang, Hong; Yang, Weitao

    2004-08-01

    Orbital-free density functional theory as an extension of traditional Thomas-Fermi theory has attracted a lot of interest in the past decade because of developments in both more accurate kinetic energy functionals and highly efficient numerical methodology. In this paper, we developed a conjugate-gradient method for the numerical solution of spin-dependent extended Thomas-Fermi equation by incorporating techniques previously used in Kohn-Sham calculations. The key ingredient of the method is an approximate line-search scheme and a collective treatment of two spin densities in the case of spin-dependent extended Thomas-Fermi problem. Test calculations for a quartic two-dimensional quantum dot system and a three-dimensional sodium cluster Na216 with a local pseudopotential demonstrate that the method is accurate and efficient. (c) 2004 American Institute of Physics.

  12. Prolate Spheroidal Wave Functions, Quadrature, Interpolation, And Asymptotic Formulae

    CERN Document Server

    Xiao, H

    2001-01-01

    Whenever physical signals are measured or generated, the results tend to be band-limited (i.e. to have compactly supported Fourier transforms). Indeed, measurements of electromagnetic and acoustic data are band-limited due to the oscillatory character of the processes that have generated the quantities being measured. When the signals being measured come from heat propagation or diffusion processes, they are (practically speaking) band-limited, since the underlying physical processes operate as low- pass filters. The importance of band-limited functions has been recognized for hundreds of years; classical Fourier analysis can be viewed as an apparatus for dealing with such functions. When band-limited functions are defined on the whole line (or on the circle), classical tools are very satisfactory. However, in many cases, we are confronted with band- limited functions defined on intervals (or, more generally, on compact regions in R n). In this environment, standard tools based on polynomials are often effe...

  13. Mechanisms for catalytic carbon nanofiber growth studied by ab initio density functional theory calculations

    DEFF Research Database (Denmark)

    Abild-Pedersen, Frank; Nørskov, Jens Kehlet; Rostrup-Nielsen, Jens

    2006-01-01

    Mechanisms and energetics of graphene growth catalyzed by nickel nanoclusters were studied using ab initio density functional theory calculations. It is demonstrated that nickel step-edge sites act as the preferential growth centers for graphene layers on the nickel surface. Carbon is transported......, and it is argued how these processes may lead to different nanofiber structures. The proposed growth model is found to be in good agreement with previous findings....

  14. Density-functional calculations of the surface tension of liquid Al and Na

    Science.gov (United States)

    Stroud, D.; Grimson, M. J.

    1984-01-01

    Calculations of the surface tensions of liquid Al and Na are described using the full ionic density functional formalism of Wood and Stroud (1983). Surface tensions are in good agreement with experiment in both cases, with results substantially better for Al than those found previously in the gradient approximation. Preliminary minimization with respect to surface profile leads to an oscillatory profile superimposed on a nearly steplike ionic density disribution; the oscillations have a wavellength of about a hardsphere diameter.

  15. Calculation of threshold and saturation points of sigmoidal baroreflex function curves.

    Science.gov (United States)

    McDowall, Lachlan M; Dampney, Roger A L

    2006-10-01

    The logistic sigmoid function curve provides an accurate description of the baroreflex input-output relationship and is the most commonly used equation for this purpose. The threshold (Thr) and saturation (Sat) values for the baroreflex are commonly defined as the values of mean arterial pressure (MAP) at which the reflexly controlled variable (e.g., heart rate or sympathetic nerve activity) is within 5% of the upper or lower plateau, respectively, of the sigmoid function. These values are referred to here as Thr(5%) and Sat(5%). In many studies, Thr and Sat are calculated with the equations Thr = A(3) - 2.0/A(2) and Sat = A(3) + 2.0/A(2), where A(3) is the value of MAP at the point where the reflexly controlled variable is at the midpoint of its range and A(2) is the gain coefficient. Although it is commonly stated that the values of Thr and Sat calculated with these equations represent Thr(5%) and Sat(5%), we show here that instead they are significantly greater and less than Thr(5%) and Sat(5%), respectively. Furthermore, the operating range (difference between Thr and Sat) calculated with these equations is 32% less than the difference between Thr(5%) and Sat(5%). We further show that the equations that provide correct values of Thr(5%) and Sat(5%) are Thr(5%) = A(3) - 2.944/A(2) and Sat(5%) = A(3) + 2.944/A(2). We propose that these be used as the standard equations for calculating threshold and saturation values when a logistic sigmoid function is used to model the open-loop baroreflex function curve.

  16. Approach to calculate normal modes by decomposing the dyadic Green's function.

    Science.gov (United States)

    Yu, Wenhai; Yue, Wencheng; Yao, Peijun; Lu, Yonghua; Liu, Wen

    2014-11-03

    Normal mode is a very fundamental notion in quantum and classical optics. In this paper, we present a method to calculate normal modes by decomposing dyadic Green's function, where the modes are excited by dipoles. The modes obtained by our method can be directly normalized and their degeneracies can be easily removed. This method can be applied to many theoretical descriptions of cavity electrodynamics and is of interest to nanophotonics.

  17. Receiver function analysis and preliminary body wave tomography of the MACOMO network in Madagascar

    Science.gov (United States)

    Pratt, M. J.; Wysession, M. E.; Wiens, D. A.; Nyblade, A.; Aleqabi, G. I.; Shore, P.; Rambolamana, G.; Sy Tanjona Andriampenomanana ny Ony, F.; Rakotondraibe, T.

    2013-12-01

    We present results from a set of seismological studies of the continental island of Madagascar using new seismic data from the NSF-funded MACOMO (MAdagascar, COmores, and MOzambique) IRIS PASSCAL broadband seismometer array. MACOMO involved the deployment during 2011-2013 of 26 broadband seismometers in Madagascar and 6 seismometers in Mozambique, providing the first seismic imaging across the world's 4th-largest island. We present preliminary crustal structure variations from receiver function analyses and body wave tomography results. We calculate radial receiver functions for all Madagascar stations and use the weighted linear regression methodology of Herrmann and Ammon [2002] to invert for shear velocity. Upper mantle and crustal structures from the receiver function analyses are used to help determine starting models for the teleseismic travel-time tomography. The tectonic structure of Madagascar is generally divided into four crustal blocks. Initial seismic imaging shows that the Archean Antongil block that runs along the east of the island has the thickest crust (>40 km) and three Proterozoic terranes that make up the central highlands and are bounded by fault and shear zones are closer to the average crustal thickness (35 km). There has been late Cenozoic intraplate volcanism in northern and central Madagascar (as recently as 1 million years ago), and different hypotheses for its origin will be evaluated by the preliminary results from the three different seismic studies. Complete analyses will be done incorporating seismic data from simultaneous and complementary array of both land- and ocean-based seismometers from French and German deployments.

  18. Zeta Function Regularization in Casimir Effect Calculations and J. S. Dowker's Contribution

    Science.gov (United States)

    Elizalde, Emilio

    2012-07-01

    A summary of relevant contributions, ordered in time, to the subject of operator zeta functions and their application to physical issues is provided. The description ends with the seminal contributions of Stephen Hawking and Stuart Dowker and collaborators, considered by many authors as the actual starting point of the introduction of zeta function regularization methods in theoretical physics, in particular, for quantum vacuum fluctuation and Casimir effect calculations. After recalling a number of the strengths of this powerful and elegant method, some of its limitations are discussed. Finally, recent results of the so called operator regularization procedure are presented.

  19. Aromatic Lateral Substituents Influence the Excitation Energies of Hexaaza Lanthanide Macrocyclic Complexes: A Wave Function Theory and Density Functional Study.

    Science.gov (United States)

    Rabanal-León, Walter A; Murillo-López, Juliana A; Páez-Hernández, Dayán; Arratia-Pérez, Ramiro

    2015-09-24

    The high interest in lanthanide chemistry, and particularly in their luminescence, has been encouraged by the need of understanding the lanthanide chemical coordination and how the design of new luminescent materials can be affected by this. This work is focused on the understanding of the electronic structure, bonding nature, and optical properties of a set of lanthanide hexaaza macrocyclic complexes, which can lead to potential optical applications. Here we found that the DFT ground state of the open-shell complexes are mainly characterized by the manifold of low lying f states, having small HOMO-LUMO energy gaps. The results obtained from the wave function theory calculations (SO-RASSI) put on evidence the multiconfigurational character of their ground state and it is observed that the large spin-orbit coupling and the weak crystal field produce a strong mix of the ground and the excited states. The electron localization function (ELF) and the energy decomposition analysis (EDA) support the idea of a dative interaction between the macrocyclic ligand and the lanthanide center for all the studied systems; noting that, this interaction has a covalent character, where the d-orbital participation is evidenced from NBO analysis, leaving the f shell completely noninteracting in the chemical bonding. From the optical part we observed in all cases the characteristic intraligand (IL) (π-π*) and ligand to metal charge-transfer (LMCT) bands that are present in the ultraviolet and visible regions, and for the open-shell complexes we found the inherent f-f electronic transitions on the visible and near-infrared region.

  20. Reducing Systematic Errors in Oxide Species with Density Functional Theory Calculations

    DEFF Research Database (Denmark)

    Christensen, Rune; Hummelshøj, Jens S.; Hansen, Heine Anton

    2015-01-01

    for different types of alkali and alkaline earth metal oxide species has been examined. Most examined functionals result in significant overestimation of the stability of superoxide species compared to peroxides and monoxides, which can result in erroneous prediction of reaction pathways. We show that if metal...... chlorides are used as reference structures instead of metals, the systematic errors are significantly reduced and functional variations decreased. Using a metal chloride reference, where the metal atoms are in the same oxidation state as in the oxide species, will provide a computationally inexpensive......Density functional theory calculations can be used to gain valuable insight into the fundamental reaction processes in metal−oxygen systems, e.g., metal−oxygen batteries. Here, the ability of a range of different exchange-correlation functionals to reproduce experimental enthalpies of formation...

  1. Fourier transforms of single-particle wave functions in cylindrical coordinates

    Energy Technology Data Exchange (ETDEWEB)

    Rizea, M. [National Institute of Physics and Nuclear Engineering, ' ' Horia Hulubei' ' , Bucharest (Romania); Carjan, N. [National Institute of Physics and Nuclear Engineering, ' ' Horia Hulubei' ' , Bucharest (Romania); Joint Institute for Nuclear Research, FLNR, Dubna, Moscow Region (Russian Federation); University of Bordeaux, CENBG, Gradignan (France)

    2016-12-15

    A formalism and the corresponding numerical procedures that calculate the Fourier transform of a single-particle wave function defined on a grid of cylindrical (ρ, z) coordinates is presented. Single-particle states in spherical and deformed nuclei have been chosen in view of future applications in the field of nuclear reactions. Bidimensional plots of the probability that the nucleon's momentum has a given value K = √(k{sub ρ}{sup 2}+k{sub z}{sup 2}) are produced and from them the K -distributions are deduced. Three potentials have been investigated: (a) a sharp surface spherical well (i.e., of constant depth), (b) a spherical Woods-Saxon potential (i.e., diffuse surface) and (c) a deformed potential of Woods-Saxon type. In the first case the momenta are as well defined as allowed by the uncertainty principle. Depending on the state, their distributions have up to three separated peaks as a consequence of the up to three circular ridges of the bidimensional probabilities plots. In the second case the diffuseness allows very low momenta to be always populated thus creating tails towards the origin (K = 0). The peaks are still present but not well separated. In the third case the deformation transforms the above mentioned circular ridges into ellipses thus spreading the K-values along them. As a consequence the K-distributions have only one broad peak. (orig.)

  2. Inflation including collapse of the wave function: the quasi-de Sitter case

    Energy Technology Data Exchange (ETDEWEB)

    Leon, Gabriel [Universidad de Buenos Aires, Ciudad Universitaria-PabI, Departamento de Fisica, Facultad de Ciencias Exactas y Naturales, Buenos Aires (Argentina); Landau, Susana J. [Universidad de Buenos Aires y IFIBA, CONICET, Ciudad Universitaria-PabI, Departamento de Fisica, Facultad de Ciencias Exactas y Naturales, Buenos Aires (Argentina); Piccirilli, Maria Pia [Universidad Nacional de La Plata, Grupo de Astrofisica, Relatividad y Cosmologia, Facultad de Ciencias Astronomicas y Geofisicas, Pcia de Buenos Aires (Argentina)

    2015-08-15

    The precise physical mechanism describing the emergence of the seeds of cosmic structure from a perfect isotropic and homogeneous universe has not been fully explained by the standard version of inflationary models. To handle this shortcoming, D. Sudarsky and collaborators have developed a proposal: the self-induced collapse hypothesis. In this scheme, the objective collapse of the inflaton wave function is responsible for the emergence of inhomogeneity and anisotropy at all scales. In previous papers, the proposal was developed with an almost exact de Sitter space-time approximation for the background that led to a perfect scale-invariant power spectrum. In the present article, we consider a full quasi-de Sitter expansion and calculate the primordial power spectrum for three different choices of the self-induced collapse. The consideration of a quasi-de Sitter background allows us to distinguish departures from an exact scale-invariant power spectrum that are due to the inclusion of the collapse hypothesis. These deviations are also different from the prediction of standard inflationary models with a running spectral index. A comparison with the primordial power spectrum and the CMB temperature fluctuation spectrum preferred by the latest observational data is also discussed. From the analysis performed in this work, it follows that most of the collapse schemes analyzed in this paper are viable candidates to explain the present observations of the CMB fluctuation spectrum. (orig.)

  3. Calculation of photoelectron spectra of molybdenum and tungsten complexes using Green's functions methods.

    Science.gov (United States)

    Bayse, Craig A; Ortwine, Kristine N

    2007-08-16

    Green's functions calculations are presented for several complexes of molybdenum and tungsten, two metals that are similar structurally but display subtle, but significant, differences in electronic structure. Outer valence Green's functions IPs for M(CO)6, M(Me)6, MH6, [MCl4O](-), and [MO4](-) (M = Mo, W) are generally within +/-0.2 eV of available experimental photoelectron spectra. The calculations show that electrons in M-L bonding orbitals are ejected at lower energies for Mo while the detachment energy for electrons in d orbitals varies with metal and complex. For the metal carbonyls, the quasiparticle picture assumed in OVGF breaks down for the inner valence pi CO molecular orbitals due to the coupling of two-hole-one-particle charge transfer states to the one-hole states. Incorporation of the 2h1p states through a Tamm-Dancoff approximation calculation accurately represents the band due to detachment from these molecular orbitals. Though the ordering of IPs for Green's functions methods and DFT Koopmans' theorem IPs is similar for the highest IPs for most compounds considered, the breakdown of the quasiparticle picture for the metal carbonyls suggests that scaling of the latter values may result in a fortuitous or incorrect assignment of experimental VDEs.

  4. 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...... is governed by the temperature of the thermal phase state and tau is proportional to t. We use the JWKB method to solve the inverse spectral problem for a general logarithmic energy spectrum; that is, we determine a family of potentials giving rise to such a spectrum. For large distances, all potentials...

  5. Trial wave functions for a composite Fermi liquid on a torus

    Science.gov (United States)

    Fremling, M.; Moran, N.; Slingerland, J. K.; Simon, S. H.

    2018-01-01

    We study the two-dimensional electron gas in a magnetic field at filling fraction ν =1/2 . At this filling the system is in a gapless state which can be interpreted as a Fermi liquid of composite fermions. We construct trial wave functions for the system on a torus, based on this idea, and numerically compare these to exact wave functions for small systems found by exact diagonalization. We find that the trial wave functions give an excellent description of the ground state of the system, as well as its charged excitations, in all momentum sectors. We analyze the dispersion of the composite fermions and the Berry phase associated with dragging a single fermion around the Fermi surface and comment on the implications of our results for the current debate on whether composite fermions are Dirac fermions.

  6. Accurate non-Born-Oppenheimer calculations of the complete pure vibrational spectrum of ditritium using all-particle explicitly correlated Gaussian functions

    Science.gov (United States)

    Bubin, Sergiy; Stanke, Monika; Adamowicz, Ludwik

    2014-04-01

    Very accurate variational calculations of the complete pure vibrational spectrum of the ditritium (T2) molecule are performed within the framework where the Born-Oppenheimer approximation is not assumed. After separating out the center-of-mass motion from the total laboratory-frame Hamiltonian, T2 becomes a three-particle problem. States corresponding to the zero total angular momentum, which are pure vibrational states, are spherically symmetric in this framework. The wave functions of these states are expanded in terms of all-particle, one-center, spherically symmetric explicitly correlated Gaussian functions multiplied by even non-negative powers of the internuclear distance. In the calculations the total energies, the dissociation energies, and expectation values of some operators dependent on interparticle distances are determined.

  7. CALCULATION-EXPERIMENTAL METHOD OF RESEARCH IN A METALLIC CONDUCTOR WITH THE PULSE CURRENT OF ELECTRONIC WAVEPACKAGES AND DE BROGLIE ELECTRONIC HALF-WAVES

    Directory of Open Access Journals (Sweden)

    M. I. Baranov

    2016-12-01

    Full Text Available Purpose. Development of calculation-experimental method for a discovery and study of electronic wavepackages (EWP and of de Broglie electronic half-waves in a metallic conductor with the pulse axial-flow current of high density. Methodology. Theoretical bases of the electrical engineering, bases of quantum physics, electrophysics bases of technique of high voltage and large pulsecurrents, and also bases of technique of measuring of permanent and variable electric value. Results. On the basis of generalization of results of research of features of the longitudinal wave periodic distributing of negatively charged transmitters of electric current of conductivity in the thin round continuous zincked steel wire offered and approved in the conditions of high-voltage laboratory method for a discovery and direct determination in him of geometrical parameters of «hot» and «cold» longitudinal areas quantized periodic longitudinal EWP and accordingly the mediated determination of values of the quantized lengths formative their de Broglie electronic half-waves. It is shown that results of close quantum mechanical calculations of EWP and quantized lengths λenz/2 of longitudinal de Broglie half-waves for the probed wire long l0 well comport with the results of the executed high temperature experiments on the powerful high-voltage generator of homopolar large pulse current of millisecond duration. Originality. First calculation-experimental a way the important for the theory of electricity fact of existence is set in a round metallic explorer with the impulsive axial-flow current of the quantized coherent de Broglie electronic half-waves, amplitudes of which at the quantum number of n=1,3,9 correspond the middles of «hot» longitudinal areas of EWP. Calculation quantum mechanical correlation of type of λenz/2=l0/n got experimental confirmation, in obedience to which on length of l0 conductor the integer of quantized electronic half-waves is always laid

  8. Ab initio density-functional calculations in materials science: from quasicrystals over microporous catalysts to spintronics.

    Science.gov (United States)

    Hafner, Jürgen

    2010-09-29

    During the last 20 years computer simulations based on a quantum-mechanical description of the interactions between electrons and atomic nuclei have developed an increasingly important impact on materials science, not only in promoting a deeper understanding of the fundamental physical phenomena, but also enabling the computer-assisted design of materials for future technologies. The backbone of atomic-scale computational materials science is density-functional theory (DFT) which allows us to cast the intractable complexity of electron-electron interactions into the form of an effective single-particle equation determined by the exchange-correlation functional. Progress in DFT-based calculations of the properties of materials and of simulations of processes in materials depends on: (1) the development of improved exchange-correlation functionals and advanced post-DFT methods and their implementation in highly efficient computer codes, (2) the development of methods allowing us to bridge the gaps in the temperature, pressure, time and length scales between the ab initio calculations and real-world experiments and (3) the extension of the functionality of these codes, permitting us to treat additional properties and new processes. In this paper we discuss the current status of techniques for performing quantum-based simulations on materials and present some illustrative examples of applications to complex quasiperiodic alloys, cluster-support interactions in microporous acid catalysts and magnetic nanostructures.

  9. Fragment approach to constrained density functional theory calculations using Daubechies wavelets

    Energy Technology Data Exchange (ETDEWEB)

    Ratcliff, Laura E., E-mail: lratcliff@anl.gov [Argonne Leadership Computing Facility, Argonne National Laboratory, Lemont, Illinois 60439 (United States); Université de Grenoble Alpes, CEA, INAC-SP2M, L-Sim, F-38000 Grenoble (France); Genovese, Luigi; Mohr, Stephan; Deutsch, Thierry [Université de Grenoble Alpes, CEA, INAC-SP2M, L-Sim, F-38000 Grenoble (France)

    2015-06-21

    In a recent paper, we presented a linear scaling Kohn-Sham density functional theory (DFT) code based on Daubechies wavelets, where a minimal set of localized support functions are optimized in situ and therefore adapted to the chemical properties of the molecular system. Thanks to the systematically controllable accuracy of the underlying basis set, this approach is able to provide an optimal contracted basis for a given system: accuracies for ground state energies and atomic forces are of the same quality as an uncontracted, cubic scaling approach. This basis set offers, by construction, a natural subset where the density matrix of the system can be projected. In this paper, we demonstrate the flexibility of this minimal basis formalism in providing a basis set that can be reused as-is, i.e., without reoptimization, for charge-constrained DFT calculations within a fragment approach. Support functions, represented in the underlying wavelet grid, of the template fragments are roto-translated with high numerical precision to the required positions and used as projectors for the charge weight function. We demonstrate the interest of this approach to express highly precise and efficient calculations for preparing diabatic states and for the computational setup of systems in complex environments.

  10. Theoretical study of hole initiated impact ionization in bulk silicon and GaAs using a wave-vector-dependent numerical transition rate formulation within an ensemble Monte Carlo calculation

    Science.gov (United States)

    Oguzman, Ismail H.; Wang, Yang; Kolnik, Jan; Brennan, Kevin F.

    1995-01-01

    In this paper, calculations of the hole initiated interband impact ionization rate in bulk silicon and GaAs are presented based on an ensemble Monte Carlo simulation with the inclusion of a wave-vector-dependent numerical transition rate formulation. The ionization transition rate is determined for each of the three valence bands, heavy, light, and split-off, using Fermi's golden rule with a two-body, screened Coulomb interaction. The dielectric function used within the calculation is assumed to be wave-vector-dependent. Calculations of the field-dependent impact ionization rate as well as the quantum yield are presented. It is found from both the quantum yield results and examination of the hole distribution function that the effective threshold energy for hole initiated impact ionization is relatively soft, similar to that predicted for the corresponding electron initiated ionization events occur more frequently than either heavy or split-offf initiated ionization events in bulk silicon over the applied electric field strengths examined here, 250-500 kV/cm. Conversely,in GaAs, the vast majority of hole initated ionization events originate from holes within the split-off band.

  11. Calculation of differential seismograms using analytic partial derivatives - I: teleseismic receiver functions

    Science.gov (United States)

    Hu, Shaoqian; Zhu, Lupei

    2017-08-01

    Teleseismic receiver function inversion for crustal and upper-mantle velocity structure is intrinsically nonlinear and is often solved by iterative linearization methods. This requires calculation of partial derivatives of receiver functions with respect to model parameters which has been done by finite differences so far. Here we derived analytic partial derivatives of receiver functions with respect to different model parameters in multilayered velocity model using the Haskell propagation matrix formalism. We also implemented a speed-up algorithm to compute differential receiver functions by storing intermediate products of Haskell matrices so that the total computation time is linearly proportional to the number of layers in the model. Numerical tests show that our implementation is correct, numerically stable and efficient. Using more accurate analytic partial derivatives in receiver function inversions helps iterative inversion to converge more rapidly than using finite-differences partial derivatives. We also found that the optimal perturbation size in computing finite-differences partial derivatives of receiver functions is between 0.01 per cent and 0.1 per cent. Our results should be applicable to a range of geophysical inverse problems involving receiver functions.

  12. Hydrogen adsorption and storage on Palladium - functionalized graphene with NH-dopant: A first principles calculation

    Science.gov (United States)

    Faye, Omar; Szpunar, Jerzy A.; Szpunar, Barbara; Beye, Aboubaker Chedikh

    2017-01-01

    We conducted a detailed theoretical investigation of the structural and electronic properties of single and double sided Pd-functionalized graphene and NH-doped Pd-functionalized graphene, which are shown to be efficient materials for hydrogen storage. Nitrene radical dopant was an effective addition required for enhancing the Pd binding on the graphene sheet as well as the storage of hydrogen. We found that up to eight H2 molecules could be adsorbed by double-sided Pd-functionalized graphene at 0 K with an average binding energy in the range 1.315-0.567 eVA gravimetric hydrogen density of 3.622 wt% was reached in the Pd-functionalized graphene on both sides. The binding mechanism of H2 molecules came not only the polarization mechanism between Pd and H atoms but also from the binding of the Pd atoms on the graphene sheet and the orbital hybridization. The most crucial part of our work is measuring the effect of nitrene radical on the H2 adsorption on Pd-functionalized graphene. Our calculations predicted that the addition of NH radicals on Pd-functionalized graphene enhance the binding of H2 molecules, which helps also to avoid the desorption of Pd(H2)n (n = 1-5) complexes from graphene sheet. Our results also predict Pd-functionalized NH-doped graphene is a potential hydrogen storage medium for on-board applications.

  13. Visualization of superluminal pulses inside a white light cavity using plane wave spatio temporal transfer functions.

    Science.gov (United States)

    Yum, H N; Jang, Y J; Liu, X; Shahriar, M S

    2012-08-13

    In a white light cavity (WLC), the group velocity is superluminal over a finite bandwidth. For a WLC-based data buffering system we recently proposed, it is important to visualize the behavior of pulses inside such a cavity. The conventional plane wave transfer functions, valid only over space that is translationally invariant, cannot be used for the space inside WLC or any cavity, which is translationally variant. Here, we develop the plane wave spatio temporal transfer function (PWSTTF) method to solve this problem, and produce visual representations of a Gaussian input pulse incident on a WLC, for all times and positions.

  14. Hartle-Hawking wave function and large-scale power suppression of CMB

    Science.gov (United States)

    Yeom, Dong-han

    2018-01-01

    In this presentation, we first describe the Hartle-Hawking wave function in the Euclidean path integral approach. After we introduce perturbations to the background instanton solution, following the formalism developed by Halliwell-Hawking and Laflamme, one can obtain the scale-invariant power spectrum for small-scales. We further emphasize that the Hartle-Hawking wave function can explain the large-scale power suppression by choosing suitable potential parameters, where this will be a possible window to confirm or falsify models of quantum cosmology. Finally, we further comment on possible future applications, e.g., Euclidean wormholes, which can result in distinct signatures to the power spectrum.

  15. Relativistic treatment of pion wave functions in the annihilation p¯ p→ π- π+

    Science.gov (United States)

    El-Bennich, B.; Kloet, W. M.

    2004-09-01

    Quark model intrinsic wave functions of highly energetic pions in the reaction p¯ p→ π- π+ are subjected to a relativistic treatment. The annihilation is described in a constituent quark model with A2 and R2 flavor-flux topology, and the annihilated quark-antiquark pairs are in 3P0 and 3S1 states. We study the effects of pure Lorentz transformations on the antiquark and quark spatial wave functions and their respective spinors in the pion. The modified quark geometry of the pion has considerable impact on the angular dependence of the annihilation mechanisms.

  16. Transfer function and near-field detection of evanescent waves

    DEFF Research Database (Denmark)

    Radko, Ylia P.; Bozhevolnyi, Sergey I.; Gregersen, Niels

    2006-01-01

    for the transfer function, which is derived by introducing an effective pointof (dipolelike) detection inside the probe tip. It is found to be possible to fit reasonably well both the experimental and the simulation data for evanescent field components, implying that the developed approximation of the near-field...... of collection and illumination modes. Making use of a collection near-field microscope with a similar fiber tip illuminated by an evanescent field, we measure the collected power as a function of the field spatial frequency in different polarization configurations. Considering a two-dimensional probe...... configuration, numerical simulations of detection efficiency based on the eigenmode expansion technique are carried out for different tip apex angles. The detection roll-off for high spatial frequencies observed in the experiment and obtained during the simulations is fitted using a simple expression...

  17. Interacting relativistic quantum dynamics for multi-time wave functions

    Directory of Open Access Journals (Sweden)

    Lienert Matthias

    2016-01-01

    Full Text Available In this paper, we report on recent progress about a rigorous and manifestly covariant interacting model for two Dirac particles in 1+1 dimensions [9, 10]. It is formulated using the multi-time formalism of Dirac, Tomonaga and Schwinger. The mechanism of interaction is a relativistic generalization of contact interactions, and it is achieved going beyond the usual functional-analytic Hamiltonian method.

  18. Perspective: Methods for large-scale density functional calculations on metallic systems.

    Science.gov (United States)

    Aarons, Jolyon; Sarwar, Misbah; Thompsett, David; Skylaris, Chris-Kriton

    2016-12-14

    Current research challenges in areas such as energy and bioscience have created a strong need for Density Functional Theory (DFT) calculations on metallic nanostructures of hundreds to thousands of atoms to provide understanding at the atomic level in technologically important processes such as catalysis and magnetic materials. Linear-scaling DFT methods for calculations with thousands of atoms on insulators are now reaching a level of maturity. However such methods are not applicable to metals, where the continuum of states through the chemical potential and their partial occupancies provide significant hurdles which have yet to be fully overcome. Within this perspective we outline the theory of DFT calculations on metallic systems with a focus on methods for large-scale calculations, as required for the study of metallic nanoparticles. We present early approaches for electronic energy minimization in metallic systems as well as approaches which can impose partial state occupancies from a thermal distribution without access to the electronic Hamiltonian eigenvalues, such as the classes of Fermi operator expansions and integral expansions. We then focus on the significant progress which has been made in the last decade with developments which promise to better tackle the length-scale problem in metals. We discuss the challenges presented by each method, the likely future directions that could be followed and whether an accurate linear-scaling DFT method for metals is in sight.

  19. Impaired neural networks for approximate calculation in dyscalculic children: a functional MRI study

    Directory of Open Access Journals (Sweden)

    Dosch Mengia

    2006-09-01

    Full Text Available Abstract Background Developmental dyscalculia (DD is a specific learning disability affecting the acquisition of mathematical skills in children with otherwise normal general intelligence. The goal of the present study was to examine cerebral mechanisms underlying DD. Methods Eighteen children with DD aged 11.2 ± 1.3 years and twenty age-matched typically achieving schoolchildren were investigated using functional magnetic resonance imaging (fMRI during trials testing approximate and exact mathematical calculation, as well as magnitude comparison. Results Children with DD showed greater inter-individual variability and had weaker activation in almost the entire neuronal network for approximate calculation including the intraparietal sulcus, and the middle and inferior frontal gyrus of both hemispheres. In particular, the left intraparietal sulcus, the left inferior frontal gyrus and the right middle frontal gyrus seem to play crucial roles in correct approximate calculation, since brain activation correlated with accuracy rate in these regions. In contrast, no differences between groups could be found for exact calculation and magnitude comparison. In general, fMRI revealed similar parietal and prefrontal activation patterns in DD children compared to controls for all conditions. Conclusion In conclusion, there is evidence for a deficient recruitment of neural resources in children with DD when processing analog magnitudes of numbers.

  20. Direct calculation of the lattice Green function with arbitrary interactions for general crystals.

    Science.gov (United States)

    Yasi, Joseph A; Trinkle, Dallas R

    2012-06-01

    Efficient computation of lattice defect geometries such as point defects, dislocations, disconnections, grain boundaries, interfaces, and free surfaces requires accurate coupling of displacements near the defect to the long-range elastic strain. Flexible boundary condition methods embed a defect in infinite harmonic bulk through the lattice Green function. We demonstrate an efficient and accurate calculation of the lattice Green function from the force-constant matrix for general crystals with an arbitrary basis by extending a method for Bravais lattices. New terms appear due to the presence of optical modes and the possible loss of inversion symmetry. By separately treating poles and discontinuities in reciprocal space, numerical accuracy is controlled at all distances. We compute the lattice Green function for a two-dimensional model with broken symmetry to elucidate the role of different coupling terms. The algorithm is generally applicable in two and three dimensions to crystals with arbitrary number of atoms in the unit cell, symmetry, and interactions.

  1. Calculation of the state-to-state S-matrix for tetra-atomic reactions with transition-state wave packets: H₂/D₂ + OH → H/D + H₂O/HOD.

    Science.gov (United States)

    Zhao, Bin; Sun, Zhigang; Guo, Hua

    2014-10-21

    This work is concerned with the calculation of state-to-state S-matrix elements for four-atom reactions using a recently proposed method based on the quantum transition-state theory. In this approach, the S-matrix elements are computed from the thermal flux cross-correlation functions obtained in both the reactant and product arrangement channels. Since transition-state wave packets are propagated with only single arrangement channels, the bases/grids required are significantly smaller than those needed in state-to-state approaches based on a single set of scattering coordinates. Furthermore, the propagation of multiple transition-state wave packets can be carried out in parallel. This method is demonstrated for the H2/D2 + OH → H/D + H2O/HOD reactions (J = 0) and the reaction probabilities are in excellent agreement with benchmark results.

  2. Wave function properties of a single and a system of magnetic flux tube(s) oscillations

    Science.gov (United States)

    Esmaeili, Shahriar; Nasiri, Mojtaba; Dadashi, Neda; Safari, Hossein

    2016-10-01

    In this study, the properties of wave functions of the MHD oscillations for a single and a system of straight flux tubes are investigated. Magnetic flux tubes with a straight magnetic field and longitudinal density stratification were considered in zero-β approximation. A single three-dimensional wave equation (eigenvalue problem) is solved for longitudinal component of the perturbed magnetic field using the finite element method. Wave functions (eigenfunction of wave equation) of the MHD oscillations are categorized into sausage, kink, helical kink, and fluting modes. Exact recognition of the wave functions and the frequencies of oscillations can be used in coronal seismology and also helps to the future high-resolution instruments that would be designed for studying the properties of the solar loop oscillations in details. The properties of collective oscillations of nonidentical and identical system of flux tubes and their interactions are studied. The ratios of frequencies, the oscillation frequencies of a system of flux tubes to their equivalent monolithic tube (ω sys/ω mono), are obtained between 0.748 and 0.841 for a system of nonidentical tubes, whereas the related ratios of frequencies for a system of identical flux tubes are fluctuated around 0.761.

  3. Configuration interaction of hydropathic waves enables ubiquitin functionality

    Science.gov (United States)

    Allan, Douglas C.; Phillips, J. C.

    2018-02-01

    Ubiquitin, discovered less than 50 years ago, tags thousands of diseased proteins for destruction. It is small (only 76 amino acids), and is found unchanged in mammals, birds, fish and even worms. Key features of its functionality are identified here using critical point thermodynamic scaling theory. These include Fano interference between first- and second-order elements of correlated long-range globular surface shape transitions. Comparison with its closest relative, 76 amino acid Nedd8, shows that the latter lacks these features. A cracked elastic network model is proposed for the common target shared by many diseased proteins.

  4. Use of the SLW index to calculate growth function in the sea cucumber Isostichopus badionotus

    Science.gov (United States)

    Poot-Salazar, Alicia; Hernández-Flores, Álvaro; Ardisson, Pedro-Luis

    2014-01-01

    Age and growth analysis is essential to fisheries management. Indirect methods to calculate growth are widely used; however, length frequency data analysis in sea cucumbers is complicated by high data variability caused by body wall elasticity. Here we calculated Isostichopus badionotus parameters of the von Bertalanffy growth function. In order to address bias produced by body wall elasticity, we compared the performance of four measurements and one compound index that combines different biometric parameters: the square root of the length-width product (SLW). Results showed that variability in length data due to body wall elasticity was controlled by using body length (Le) from the SLW compound index. Growth in I. badionotus follows a negative allometric tendency. Slow or zero growth periods were observed during October and November, when weather conditions were adverse. PMID:24909262

  5. Calculation of state-to-state differential and integral cross sections for atom-diatom reactions with transition-state wave packets.

    Science.gov (United States)

    Zhao, Bin; Sun, Zhigang; Guo, Hua

    2014-06-21

    A recently proposed transition-state wave packet method [R. Welsch, F. Huarte-Larrañaga, and U. Manthe, J. Chem. Phys. 136, 064117 (2012)] provides an efficient and intuitive framework to study reactive quantum scattering at the state-to-state level. It propagates a few transition-state wave packets, defined by the eigenfunctions of the low-rank thermal flux operator located near the transition state, into the asymptotic regions of the reactant and product arrangement channels separately using the corresponding Jacobi coordinates. The entire S-matrix can then be assembled from the corresponding flux-flux cross-correlation functions for all arrangement channels. Since the transition-state wave packets can be defined in a relatively small region, its transformation into either the reactant or product Jacobi coordinates is accurate and efficient. Furthermore, the grid/basis for the propagation, including the maximum helicity quantum number K, is much smaller than that required in conventional wave packet treatments of state-to-state reactive scattering. This approach is implemented for atom-diatom reactions using a time-dependent wave packet method and applied to the H + D2 reaction with all partial waves. Excellent agreement with benchmark integral and differential cross sections is achieved.

  6. Optimization of the autocorrelation weighting function for the time-domain calculation of spectral centroids.

    Science.gov (United States)

    Heo, Seo; Hur, Don; Kim, Hyungsuk

    2015-03-01

    Spectral centroid from the backscattered ultrasound provides important information about the attenuation properties of soft tissues and Doppler effects of blood flows. Because the spectral centroid is originally determined from the power spectrum of backscattered ultrasound signals in the frequency domain, it is natural to calculate it after converting time-domain signals into spectral domain signals, using the fast Fourier transform (FFT). Recent research, however, derived the time-domain equations for calculating the spectral centroid using a Parseval's theorem, to avoid the calculation of the Fourier transform. The work only presented the final result, which showed that the computational time of the proposed time-domain method was 4.4 times faster than that of the original FFT-based method, whereas the average estimation error was negligible. In this paper, we present the optimal design of the autocorrelation weighting function, which is used for the timedomain spectral centroid estimation process, to reduce the computational time significantly. We also carry out a comprehensive analysis of the computational complexities of the FFTbased and time-domain methods with respect to the length of ultrasound signal segments. The simulation results using numerical phantoms show that, with the optimized autocorrelation weighting function, we only need approximately 3% of the full set of data points. In addition to that, because the proposed optimization technique requires a fixed number of data points to calculate the spectral centroid, the execution time is constant as the length of the data segment increases, whereas the execution time of the conventional FFT-based method is increased. Analysis of the computational complexities between the proposed method and the conventional FFT-based method presents O(N) and O(Nlog2N), respectively.

  7. Improved methods for Feynman path integral calculations and their application to calculate converged vibrational-rotational partition functions, free energies, enthalpies, entropies, and heat capacities for methane.

    Science.gov (United States)

    Mielke, Steven L; Truhlar, Donald G

    2015-01-28

    We present an improved version of our "path-by-path" enhanced same path extrapolation scheme for Feynman path integral (FPI) calculations that permits rapid convergence with discretization errors ranging from O(P(-6)) to O(P(-12)), where P is the number of path discretization points. We also present two extensions of our importance sampling and stratified sampling schemes for calculating vibrational-rotational partition functions by the FPI method. The first is the use of importance functions for dihedral angles between sets of generalized Jacobi coordinate vectors. The second is an extension of our stratification scheme to allow some strata to be defined based only on coordinate information while other strata are defined based on both the geometry and the energy of the centroid of the Feynman path. These enhanced methods are applied to calculate converged partition functions by FPI methods, and these results are compared to ones obtained earlier by vibrational configuration interaction (VCI) calculations, both calculations being for the Jordan-Gilbert potential energy surface. The earlier VCI calculations are found to agree well (within ∼1.5%) with the new benchmarks. The FPI partition functions presented here are estimated to be converged to within a 2σ statistical uncertainty of between 0.04% and 0.07% for the given potential energy surface for temperatures in the range 300-3000 K and are the most accurately converged partition functions for a given potential energy surface for any molecule with five or more atoms. We also tabulate free energies, enthalpies, entropies, and heat capacities.

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

    Science.gov (United States)

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

    2017-11-01

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

  9. Plane-wave spectrum approach for the calculation of electromagnetic absorption under near-field exposure conditions.

    Science.gov (United States)

    Chatterjee, I; Gandhi, O P; Hagmann, M J; Riazi, A

    1980-01-01

    The exposure of humans to electromagnetic near fields has not been sufficiently emphasized by researcher. We have used the plane-wave-spectrum approach to evaluate the electromagnetic field and determine the energy deposited in a lossy, homogeneous, semi-infinite slab placed in the near field of a source leaking radiation. Values of the fields and absorbed energy in the target are obtained by vector summation of the contributions of all the plane waves into which the prescribed field is decomposed. Use of a fast Fourier transform algorithm contributes to the high efficiency of the computations. The numerical results show that, for field distributions that are nearly constant over a physical extent of at least a free-space wavelength, the energy coupled into the target is approximately equal to the resulting from plane-wave exposed.

  10. Projector Augmented-Wave formulation of response to strain and electric field perturbation within the density-functional perturbation theory

    Science.gov (United States)

    Martin, Alexandre; Torrent, Marc; Caracas, Razvan

    2015-03-01

    A formulation of the response of a system to strain and electric field perturbations in the pseudopotential-based density functional perturbation theory (DFPT) has been proposed by D.R Hamman and co-workers. It uses an elegant formalism based on the expression of DFT total energy in reduced coordinates, the key quantity being the metric tensor and its first and second derivatives. We propose to extend this formulation to the Projector Augmented-Wave approach (PAW). In this context, we express the full elastic tensor including the clamped-atom tensor, the atomic-relaxation contributions (internal stresses) and the response to electric field change (piezoelectric tensor and effective charges). With this we are able to compute the elastic tensor for all materials (metals and insulators) within a fully analytical formulation. The comparison with finite differences calculations on simple systems shows an excellent agreement. This formalism has been implemented in the plane-wave based DFT ABINIT code. We apply it to the computation of elastic properties and seismic-wave velocities of iron with impurity elements. By analogy with the materials contained in meteorites, tested impurities are light elements (H, O, C, S, Si).

  11. Periodic Density Functional Theory Calculations of Sr(II) and Zn(II) Adsorption onto the (110) Face of Rutile

    Science.gov (United States)

    Bandura, A. V.; Kubicki, J.

    2002-12-01

    Periodic DFT energy minimizations were performed with Sr(II) and Zn(II) adsorbed onto the (110) face of rutile using the program CASTEP (Accelrys, Inc.). Ultra-soft pseudopotentials, an energy cut-off of 340 eV, the Generalized Gradient Approximation, and Perdew-Wang functionals were employed to calculate energies. A 3-layer thick slab of rutile (alpha-titanium dioxide) was relaxed in P2 symmetry with the central layer of atoms constrained to mimic the bulk experimental crystal coordinates. Both the Sr(II) and Zn(II) were surrounded by a solvation sphere of water molecules on the side opposite the rutile crystal face in order to approximate the water-mineral interface. Sr(II) was found to be stable in a quadradentate configuration bonded to two terminal Ti-OH oxygen atoms and two bridging (Ti-O-Ti) oxygen atoms with a distance of 2.5 Angstroms to the rutile surface. This configuration is essentially the same as that derived by Fenter and coworkers using X-ray standing wave (XSW) spectroscopy. Zn(II) was predicted to be stable in two configurations suggested by XSW spectroscopy: a monodentate complex to a bridging oxygen atom and a bidentate configuration bonded to two terminal Ti-OH oxygen atoms.

  12. Calculating buoy response for a wave energy converter—A comparison of two computational methods and experimental results

    Directory of Open Access Journals (Sweden)

    Linnea Sjökvist

    2017-05-01

    Full Text Available When designing a wave power plant, reliable and fast simulation tools are required. Computational fluid dynamics (CFD software provides high accuracy but with a very high computational cost, and in operational, moderate sea states, linear potential flow theories may be sufficient to model the hydrodynamics. In this paper, a model is built in COMSOL Multiphysics to solve for the hydrodynamic parameters of a point-absorbing wave energy device. The results are compared with a linear model where the hydrodynamical parameters are computed using WAMIT, and to experimental results from the Lysekil research site. The agreement with experimental data is good for both numerical models.

  13. Calculating the number of shock waves, expulsion time, and optimum stone parameters based on noncontrast computerized tomography characteristics.

    Science.gov (United States)

    Foda, Khaled; Abdeldaeim, Hussein; Youssif, Mohamed; Assem, Akram

    2013-11-01

    To define the parameters that accompanied a successful extracorporeal shock wave lithotripsy (ESWL), namely the number of shock waves (SWs), expulsion time (ET), mean stone density (MSD), and the skin-to-stone distance (SSD). A total of 368 patients diagnosed with renal calculi using noncontrast computerized tomography had their MSD, diameter, and SSD recorded. All patients were treated using a Siemens lithotripter. ESWL success meant a stone-free status or presence of residual fragments 934 HUs and SSD >99 mm. The required number of SWs and the expected ET can be anticipated. Copyright © 2013 Elsevier Inc. All rights reserved.

  14. Density functional theory calculations on alkali and the alkaline Ca atoms adsorbed on graphene monolayers

    Science.gov (United States)

    Dimakis, Nicholas; Valdez, Danielle; Flor, Fernando Antonio; Salgado, Andres; Adjibi, Kolade; Vargas, Sarah; Saenz, Justin

    2017-08-01

    The adsorption of the alkali Li, K, and Na and the alkaline Ca on graphene is studied using periodic density functional theory (DFT) under various adatom coverages. The charge transfers between the adatom and the graphene sheet and the almost unchanged densities-of-states spectra in the energy region near and below the Fermi level support an ionic bond pattern between the adatom and the graphene atoms. However, the presence of small orbital overlap between the metal and the nearest graphene atom is indicative of small covalent bonding. Van der Waals interactions are examined through a semiempirical correction in the DFT functional and by comparing adatom-graphene calculations between 3% and 1.4% adatom coverages. Optimized adatom-graphene geometries identify the preferred adatom sites, whereas the adatom-graphene strength is correlated with the adsorption energy and the adatom distance from the graphene plane. Calculated electronic properties and structural parameters are obtained using hybrid functionals and a generalized gradient approximation functional paired with basis sets of various sizes. We found that due to long range electrostatic forces between the alkali/alkaline adatoms and the graphene monolayer, the adatom-graphene structural and electronic properties could be well-described by specific DFT functionals paired with high-quality adatom basis sets. For Li, K, and Na adsorbed on graphene, increased adatom surface coverage weakens the adatom-graphene interaction. However, this statement does not apply for Ca adsorbed on graphene. In this case, the Ca adsorption strength, which is stronger at higher coverages, is opposite to increases in the Ca-4s orbital population.

  15. Functional data analytic approach of modeling ECG T-wave shape to measure cardiovascular behavior

    CERN Document Server

    Zhou, Yingchun; 10.1214/09-AOAS273

    2010-01-01

    The T-wave of an electrocardiogram (ECG) represents the ventricular repolarization that is critical in restoration of the heart muscle to a pre-contractile state prior to the next beat. Alterations in the T-wave reflect various cardiac conditions; and links between abnormal (prolonged) ventricular repolarization and malignant arrhythmias have been documented. Cardiac safety testing prior to approval of any new drug currently relies on two points of the ECG waveform: onset of the Q-wave and termination of the T-wave; and only a few beats are measured. Using functional data analysis, a statistical approach extracts a common shape for each subject (reference curve) from a sequence of beats, and then models the deviation of each curve in the sequence from that reference curve as a four-dimensional vector. The representation can be used to distinguish differences between beats or to model shape changes in a subject's T-wave over time. This model provides physically interpretable parameters characterizing T-wave sh...

  16. Energetics of intrinsic defects and their complexes in ZnO investigated by density functional calculations

    OpenAIRE

    Vidya, R.; Ravindran, P; Fjellvåg, H.; Svensson, B. G.; Monakhov, E.; Ganchenkova, M.; Nieminen, Risto M.

    2011-01-01

    Formation energies of various intrinsic defects and defect complexes in ZnO have been calculated using a density-functional-theory-based pseudopotential all-electron method. The various defects considered are oxygen vacancy (VO), zinc vacancy (VZn), oxygen at an interstitial site (Oi), Zn at an interstitial site (Zni), Zn at VO (ZnO), O at VZn(OZn), and an antisite pair (combination of the preceding two defects). In addition, defect complexes like (VO+Zni) and Zn-vacancy clusters are studied....

  17. The electronic structure of TiCl: ligand field versus density functional calculations

    Science.gov (United States)

    Focsa, C.; Bencheikh, M.; Pettersson, L. G. M.

    1998-07-01

    The electronic structures of titanium chloride and its cation have been analysed by means of both ligand field (LFT) and density functional (DFT) theories. Despite the discrepancy between the DFT and LFT concerning the assignment of the ground state of 0953-4075/31/13/006/img6, an overall agreement is seen for TiCl. The observed 0953-4075/31/13/006/img7 ground state is found to result from our calculated 0953-4075/31/13/006/img8 ground state by a 0953-4075/31/13/006/img9 ionization process with an energy of 0953-4075/31/13/006/img10.

  18. The oxygen reduction reaction mechanism on Pt(111) from density functional theory calculations

    DEFF Research Database (Denmark)

    Tripkovic, Vladimir; Skulason, Egill; Siahrostami, Samira

    2010-01-01

    We study the oxygen reduction reaction (ORR) mechanism on a Pt(1 1 1) surface using density functional theory calculations We find that at low overpotentials the surface is covered with a half dissociated water layer We estimate the barrier for proton transfer to this surface and the barrier...... for proton transport parallel to the surface within the half dissociated water network We find both barriers to be small The only potentially dependent step is the proton transfer from water to the half dissociated water layer We find that ORR proceeds via four direct e(-) reductions without significant...

  19. Functional connectivity between brain areas estimated by analysis of gamma waves.

    Science.gov (United States)

    Kheiri, Farshad; Bragin, Anatol; Engel, Jerome

    2013-04-15

    The goal of this study is to investigate functional connectivity between different brain regions by analyzing the temporal relationship of the maxima of gamma waves recorded in multiple brain areas. Local field potentials were recorded from motor cortex, hippocampus, entorhinal cortex and piriform cortex of rats. Gamma activity was filtered and separated into two bands; high (65-90Hz) and low (30-55Hz) gamma. Maxima for gamma activity waves were detected and functional connectivity between different brain regions was determined using Shannon entropy for perievent histograms for each pair channels. Significant Shannon entropy values were reported as connectivity factors. We defined a connectivity matrix based the connectivity factors between different regions. We found that maxima of low and high frequency gamma occur in strong temporal relationship between some brain areas, indicating the existence of functional connections between these areas. The spatial pattern of functional connections between brain areas was different for slow wave sleep and waking states. However for each behavioral state in the same animal the pattern of functional connections was stable over time within 30min of continuous analysis and over a 5 day period. With the same electrode montage the pattern of functional connectivity varied from one subject to another. Analysis of the temporal relationship of maxima of gamma waves between various brain areas could be a useful tool for investigation of functional connections between these brain areas. This approach could be applied for analysis of functional alterations occurring in these connections during different behavioral tasks and during processes related to learning and memory. The specificity in the connectivity pattern from one subject to another can be explained by the existence of unique functional networks for each subject. Copyright © 2013 Elsevier B.V. All rights reserved.

  20. Do the generalized Fock-state wave functions have some relations ...

    Indian Academy of Sciences (India)

    Jeong Ryeol Choi et al the theory of quantum mechanics is introduced due to the comparative differences between the classical and quantum descriptions of physical systems [14]. In this paper, we shall investigate whether the generalized Fock-state wave functions have some relations with CIC for mechanical systems.

  1. Size-extensive wave functions for quantum Monte Carlo: A linear scaling generalized valence bond approach

    NARCIS (Netherlands)

    Fracchia, F.; Filippi, Claudia; Amovilli, C.

    2012-01-01

    We propose a new class of multideterminantal Jastrow–Slater wave functions constructed with localized orbitals and designed to describe complex potential energy surfaces of molecular systems for use in quantum Monte Carlo (QMC). Inspired by the generalized valence bond formalism, we elaborate a

  2. On the excited state wave functions of Dirac fermions in the random ...

    Indian Academy of Sciences (India)

    In the last decade, it was shown that the Liouville field theory is an effective theory of Dirac fermions in the random gauge potential (FRGP). We show that the Dirac wave functions in FRGP can be written in terms of descendents of the Liouville vertex operator. In the quasiclassical approximation of the Liouville theory, our ...

  3. Three-Dimensional Visualization of Wave Functions for Rotating Molecule: Plot of Spherical Harmonics

    Science.gov (United States)

    Nagaoka, Shin-ichi; Teramae, Hiroyuki; Nagashima, Umpei

    2013-01-01

    At an early stage of learning quantum chemistry, undergraduate students usually encounter the concepts of the particle in a box, the harmonic oscillator, and then the particle on a sphere. Rotational levels of a diatomic molecule can be well approximated by the energy levels of the particle on a sphere. Wave functions for the particle in a…

  4. Ab initio calculation of thermodynamic functions for crystals; Calcul des fonctions thermodynamiques du zircon, de la fluorapatite et de l'iodoapatite

    Energy Technology Data Exchange (ETDEWEB)

    Fleche, J.L. [CEA Saclay, Dept. des Procedes d' Enrichissement (DCC/DPE/SPCP), 91 - Gif-sur-Yvette (France)

    2000-07-01

    The knowledge of thermodynamic functions is essential to investigate crystal stability and chemical reactivity. These functions are not always experimentally known, as for some crystalline host phases for radioactive waste. Fortunately, it is possible to calculate them. Although possible, the full ab initio calculation is not realistic because the calculation time rapidly becomes too long. These functions are obtained using an analytical model containing physical quantities determined by ab initio calculations. This enabled us to estimate the main thermodynamic functions of zircon ZrSiO{sub 4}, fluor-apatite Ca{sub 10}(PO{sub 4}){sub 6}F{sub 2} and stoichiometric iodo-apatite Pb{sub 10}(VO{sub 4}){sub 6}I{sub 2} from the variation of cohesive energy with volume and the harmonic vibration frequencies at the center of the first Brillouin zone for the unit cell corresponding to maximum cohesive energy. These ab initio quantities are calculated with the DMOL{sup 3} code that solves the electronic Schroedinger equation using the electronic density functional theory (DFT) in local density approximation, corrected (NLDA) or not (LDA) with its gradient. To limit calculation time, we made additional approximations: - acoustic and optical vibrations beyond the first Brillouin zone center are described by the Debye and Einstein models respectively; - to allow thermal expansion of the crystal we used the quasi-harmonic approximation which assumes that frequency variations are proportional to volume variations. The proportionality coefficients known as Gruneisen coefficients are derived in this study, with specific approximations; - we used the spherical cellular approximation and considered the crystal as isotropic. The thermodynamic functions calculated with this model are the following measurable quantities : enthalpy and free enthalpy, heat capacity at constant pressure, bulk modulus and thermal expansion coefficient. For zircon and fluor-apatite, for which the main

  5. Efficient approximation of the Struve functions Hn occurring in the calculation of sound radiation quantities.

    Science.gov (United States)

    Aarts, Ronald M; Janssen, Augustus J E M

    2016-12-01

    The Struve functions Hn(z), n=0, 1, ...  are approximated in a simple, accurate form that is valid for all z≥0. The authors previously treated the case n = 1 that arises in impedance calculations for the rigid-piston circular radiator mounted in an infinite planar baffle [Aarts and Janssen, J. Acoust. Soc. Am. 113, 2635-2637 (2003)]. The more general Struve functions occur when other acoustical quantities and/or non-rigid pistons are considered. The key step in the paper just cited is to express H1(z) as (2/π)-J0(z)+(2/π) I(z), where J0 is the Bessel function of order zero and the first kind and I(z) is the Fourier cosine transform of [(1-t)/(1+t)](1/2), 0≤t≤1. The square-root function is optimally approximated by a linear function ĉt+d̂, 0≤t≤1, and the resulting approximated Fourier integral is readily computed explicitly in terms of sin z/z and (1-cos z)/z(2). The same approach has been used by Maurel, Pagneux, Barra, and Lund [Phys. Rev. B 75, 224112 (2007)] to approximate H0(z) for all z≥0. In the present paper, the square-root function is optimally approximated by a piecewise linear function consisting of two linear functions supported by [0,t̂0] and [t̂0,1] with t̂0 the optimal take-over point. It is shown that the optimal two-piece linear function is actually continuous at the take-over point, causing a reduction of the additional complexity in the resulting approximations of H0 and H1. Furthermore, this allows analytic computation of the optimal two-piece linear function. By using the two-piece instead of the one-piece linear approximation, the root mean square approximation error is reduced by roughly a factor of 3 while the maximum approximation error is reduced by a factor of 4.5 for H0 and of 2.6 for H1. Recursion relations satisfied by Struve functions, initialized with the approximations of H0 and H1, yield approximations for higher order Struve functions.

  6. 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

    potential ow forward-speed hydrodynamic problems; namely the steady, radiation and diraction problems. The near-eld formulation of the wave drift force has also been implemented, and development is under way to include far-eld methods. This paper presents validation results based on analytical solutions...

  7. Improved forward wave propagation and adjoint-based sensitivity kernel calculations using a numerically stable finite-element PML

    DEFF Research Database (Denmark)

    Xie, Zhinan; Komatitsch, Dimitri; Martin, Roland

    2014-01-01

    In recent years, the application of time-domain adjoint methods to improve large, complex underground tomographic models at the regional scale has led to new challenges for the numerical simulation of forward or adjoint elastic wave propagation problems. An important challenge is to design an eff...

  8. Wavelets as basis functions in electronic structure calculations; Les ondelettes comme fonction de base dans le calcul de structures electroniques

    Energy Technology Data Exchange (ETDEWEB)

    Chauvin, C

    2005-11-15

    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)

  9. A functional renormalization group approach to electronic structure calculations for systems without translational symmetry

    CERN Document Server

    Seiler, Christian

    2016-01-01

    A formalism for electronic-structure calculations is presented that is based on the functional renormalization group (FRG). The traditional FRG has been formulated for systems that exhibit a translational symmetry with an associated Fermi surface, which can provide the organization principle for the renormalization group (RG) procedure. We here advance an alternative formulation, where the RG-flow is organized in the energy-domain rather than in k-space. This has the advantage that it can also be applied to inhomogeneous matter lacking a band-structure, such as disordered metals or molecules. The energy-domain FRG ({\\epsilon}FRG) presented here accounts for Fermi-liquid corrections to quasi-particle energies and particle-hole excitations. It goes beyond the state of the art GW-BSE, because in {\\epsilon}FRG the Bethe-Salpeter equation (BSE) is solved in a self-consistent manner. An efficient implementation of the approach that has been tested against exact diagonalization calculations and calculations based on...

  10. Density functional calculations on structural materials for nuclear energy applications and functional materials for photovoltaic energy applications (abstract only).

    Science.gov (United States)

    Domain, C; Olsson, P; Becquart, C S; Legris, A; Guillemoles, J F

    2008-02-13

    Ab initio density functional theory calculations are carried out in order to predict the evolution of structural materials under aggressive working conditions such as cases with exposure to corrosion and irradiation, as well as to predict and investigate the properties of functional materials for photovoltaic energy applications. Structural metallic materials used in nuclear facilities are subjected to irradiation which induces the creation of large amounts of point defects. These defects interact with each other as well as with the different elements constituting the alloys, which leads to modifications of the microstructure and the mechanical properties. VASP (Vienna Ab initio Simulation Package) has been used to determine the properties of point defect clusters and also those of extended defects such as dislocations. The resulting quantities, such as interaction energies and migration energies, are used in larger scale simulation methods in order to build predictive tools. For photovoltaic energy applications, ab initio calculations are used in order to search for new semiconductors and possible element substitutions for existing ones in order to improve their efficiency.

  11. Density functional theory calculations on alkali and the alkaline Ca atoms adsorbed on graphene monolayers

    Energy Technology Data Exchange (ETDEWEB)

    Dimakis, Nicholas, E-mail: nicholas.dimakis@utrgv.edu [Department of Physics, University of Texas Rio Grande Valley, Edinburg, TX (United States); Valdez, Danielle; Flor, Fernando Antonio; Salgado, Andres; Adjibi, Kolade [Department of Physics, University of Texas Rio Grande Valley, Edinburg, TX (United States); Vargas, Sarah; Saenz, Justin [Robert Vela High School, Edinburg, TX (United States)

    2017-08-15

    Highlights: • Li, K, Na, and Ca graphene interaction is primarily ionic, whereas small covalent interactions also co-exist in these cases. • Van der Waals interactions are revealed by comparing adatom-graphene geometries between 1.4% and 3% adatom coverages and using Grimme corrections. • The Li, K, Na graphene interactions are accurately described by both PBE0 and PBE functionals. For Ca/graphene, the PBE0 functional should not be used. • For Li, K, and Na adsorbed on graphene, adatom-graphene interaction weakens as the adatom coverages increases. • The Ca-graphene interaction strength, which is stronger at high coverages, is opposite to increases in the Ca–4s orbital population. - Abstract: The adsorption of the alkali Li, K, and Na and the alkaline Ca on graphene is studied using periodic density functional theory (DFT) under various adatom coverages. The charge transfers between the adatom and the graphene sheet and the almost unchanged densities-of-states spectra in the energy region near and below the Fermi level support an ionic bond pattern between the adatom and the graphene atoms. However, the presence of small orbital overlap between the metal and the nearest graphene atom is indicative of small covalent bonding. Van der Waals interactions are examined through a semiempirical correction in the DFT functional and by comparing adatom-graphene calculations between 3% and 1.4% adatom coverages. Optimized adatom-graphene geometries identify the preferred adatom sites, whereas the adatom-graphene strength is correlated with the adsorption energy and the adatom distance from the graphene plane. Calculated electronic properties and structural parameters are obtained using hybrid functionals and a generalized gradient approximation functional paired with basis sets of various sizes. We found that due to long range electrostatic forces between the alkali/alkaline adatoms and the graphene monolayer, the adatom-graphene structural and electronic

  12. Causal Correlation Functions and Fourier Transforms: Application in Calculating Pressure Induced Shifts

    Science.gov (United States)

    Ma, Q.; Tipping, R. H.; Lavrentieva, N. N.

    2012-01-01

    By adopting a concept from signal processing, instead of starting from the correlation functions which are even, one considers the causal correlation functions whose Fourier transforms become complex. Their real and imaginary parts multiplied by 2 are the Fourier transforms of the original correlations and the subsequent Hilbert transforms, respectively. Thus, by taking this step one can complete the two previously needed transforms. However, to obviate performing the Cauchy principal integrations required in the Hilbert transforms is the greatest advantage. Meanwhile, because the causal correlations are well-bounded within the time domain and band limited in the frequency domain, one can replace their Fourier transforms by the discrete Fourier transforms and the latter can be carried out with the FFT algorithm. This replacement is justified by sampling theory because the Fourier transforms can be derived from the discrete Fourier transforms with the Nyquis rate without any distortions. We apply this method in calculating pressure induced shifts of H2O lines and obtain more reliable values. By comparing the calculated shifts with those in HITRAN 2008 and by screening both of them with the pair identity and the smooth variation rules, one can conclude many of shift values in HITRAN are not correct.

  13. Density functional theory calculations on transition metal atoms adsorbed on graphene monolayers

    Science.gov (United States)

    Dimakis, Nicholas; Flor, Fernando Antonio; Salgado, Andres; Adjibi, Kolade; Vargas, Sarah; Saenz, Justin

    2017-11-01

    Transition metal atom adsorption on graphene monolayers has been elucidated using periodic density functional theory under hybrid and generalized gradient approximation functionals. More specifically, we examined the adsorption of Cu, Fe, Zn, Ru, and Os on graphene monolayers by calculating, among others, the electronic density-of-states spectra of the adatom-graphene system and the overlap populations of the adatom with the nearest adsorbing graphene carbon atoms. These calculations reveal that Cu form primarily covalent bonds with graphene atoms via strong hybridization between the adatom orbitals and the sp band of the graphene substrate, whereas the interaction of the Ru and Os with graphene also contain ionic parts. Although the interaction of Fe with graphene atoms is mostly covalent, some charge transfer to graphene is also observed. The interaction of Zn with graphene is weak. Mulliken population analysis and charge contour maps are used to elucidate charge transfers between the adatom and the substrate. The adsorption strength is correlated with the metal adsorption energy and the height of the metal adatom from the graphene plane for the geometrically optimized adatom-graphene system. Our analysis shows that show that metal adsorption strength follows the adatom trend Ru ≈ Os > Fe > Cu > Zn, as verified by corresponding changes in the adsorption energies. The increased metal-carbon orbital overlap for the Ru relative to Os adatom is attributed to hybridization defects.

  14. Relativistic corrections for non-Born-Oppenheimer molecular wave functions expanded in terms of complex explicitly correlated Gaussian functions

    Science.gov (United States)

    Bubin, Sergiy; Stanke, Monika; Adamowicz, Ludwik

    2017-06-01

    In our previous work S. Bubin et al., Chem. Phys. Lett. 647, 122 (2016), 10.1016/j.cplett.2016.01.056, it was established that complex explicitly correlated one-center all-particle Gaussian functions (CECGs) provide effective basis functions for very accurate nonrelativistic molecular non-Born-Oppenheimer calculations. In this work, we advance the molecular CECGs approach further by deriving and implementing algorithms for calculating the leading relativistic corrections within this approach. The algorithms are tested in the calculations of the corrections for all 23 bound pure vibrational states of the HD+ ion.

  15. First principles calculations for liquids and solids using maximally localized Wannier functions

    Science.gov (United States)

    Swartz, Charles W., VI

    The field of condensed matter computational physics has seen an explosion of applicability over the last 50+ years. Since the very first calculations with ENIAC and MANIAC the field has continued to pushed the boundaries of what is possible; from the first large-scale molecular dynamics simulation, to the implementation of Density Functional Theory and large scale Car-Parrinello molecular dynamics, to million-core turbulence calculations by Standford. These milestones represent not only technological advances but theoretical breakthroughs and algorithmic improvements as well. The work in this thesis was completed in the hopes of furthering such advancement, even by a small fraction. Here we will focus mainly on the calculation of electronic and structural properties of solids and liquids, where we shall implement a wide range of novel approaches that are both computational efficient and physically enlightening. To this end we routinely will work with maximally localized Wannier functions (MLWFs) which have recently seen a revival in mainstream scientific literature. MLWFs present us with interesting opportunity to calculate a localized orbital within the planewave formalism of atomistic simulations. Such a localization will prove to be invaluable in the construction of layer-based superlattice models, linear scaling hybrid functional schemes and model quasiparticle calculations. In the first application of MLWF we will look at modeling functional piezoelectricity in superlattices. Based on the locality principle of insulating superlattices, we apply the method of Wu et al to the piezoelectric strains of individual layers under iifixed displacement field. For a superlattice of arbitrary stacking sequence an accurate model is acquired for predicting piezoelectricity. By applying the model in the superlattices where ferroelectric and antiferrodistortive modes are in competition, functional piezoelectricity can be achieved. A strong nonlinear effect is observed and can

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

    Science.gov (United States)

    Gilbert, Kenneth E

    2015-01-01

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

  17. Element enrichment factor calculation using grain-size distribution and functional data regression.

    Science.gov (United States)

    Sierra, C; Ordóñez, C; Saavedra, A; Gallego, J R

    2015-01-01

    In environmental geochemistry studies it is common practice to normalize element concentrations in order to remove the effect of grain size. Linear regression with respect to a particular grain size or conservative element is a widely used method of normalization. In this paper, the utility of functional linear regression, in which the grain-size curve is the independent variable and the concentration of pollutant the dependent variable, is analyzed and applied to detrital sediment. After implementing functional linear regression and classical linear regression models to normalize and calculate enrichment factors, we concluded that the former regression technique has some advantages over the latter. First, functional linear regression directly considers the grain-size distribution of the samples as the explanatory variable. Second, as the regression coefficients are not constant values but functions depending on the grain size, it is easier to comprehend the relationship between grain size and pollutant concentration. Third, regularization can be introduced into the model in order to establish equilibrium between reliability of the data and smoothness of the solutions. Copyright © 2014 Elsevier Ltd. All rights reserved.

  18. Green's functions technique for calculating the emission spectrum in a quantum dot-cavity system

    Directory of Open Access Journals (Sweden)

    Edgar Arturo Gómez

    2016-12-01

    Full Text Available We introduce the Green's functions technique as an alternative theory to the quantum regression theorem formalism for calculating the two-time correlation functions in open quantum systems at the steady state. In order to investigate the potential of this theoretical approach, we consider a dissipative system composed of a single quantum dot inside a semiconductor cavity and the emission spectrum is computed due to the quantum dot as well as the cavity. We propose an algorithm based on the Green's functions technique for computing the emission spectrum that can easily be adapted to more complex open quantum systems. We found that the numerical results based on the Green's functions technique are in perfect agreement with the quantum regression theorem formalism. Moreover, it allows overcoming the inherent theoretical difficulties associated with the direct application of the quantum regression theorem in open quantum systems. Received: 6 September 2016, Accepted: 5 November 2016; Edited by: J. P. Paz; DOI: http://dx.doi.org/10.4279/PIP.080008 Cite as: E A Gómez, J D Hernández-Rivero, H Vinck-Posada, Papers in Physics 8, 080008 (2016

  19. Time-dependent density functional theory calculations of the solvatochromism of some azo sulfonamide fluorochromes.

    Science.gov (United States)

    Krawczyk, Przemysław

    2015-05-01

    The absorption and emission spectra of three azo sulfonamide compounds in different solvents were investigated theoretically by using response functions combined with density functional theory (DFT), while the solvent effect on the structure and the electronic transitions was determined using the integral equation formalism for the polarizable continuum model (IEF-PCM). The results show that the applied different exchange-correlation functionals can reproduce the experimental values well. DFT calculations of the title compounds showed that the H-bond formed between the solute and solvent molecules is one of the major causes of the reversible solvatochromism observed in measured spectra. This is due to a better stabilization of the neutral form than the zwitterionic form in the polar protic solvents, which is characteristic of the hypsochromic shift. On the other hand, the molecules considered exhibit a monotonic behavior regarding the polarity of the low-lying excited state (Δμg-CT) as a function of the solvent polarity. This dependence occurs in the case of the positive solvatochromism and confirms the thesis regarding the H-bond solute-solvent interactions. Theoretically determined values of the two-photon cross section revealed that the (σOF(2)) shows similar trends with changes in λabs, in contrast to values. In conclusion, the results demonstrate that the investigated molecules can be used successfully as fluorochromes in bioimaging.

  20. Dynamic coupling between slow waves and sleep spindles during slow wave sleep in humans is modulated by functional pre-sleep activation.

    Science.gov (United States)

    Yordanova, Juliana; Kirov, Roumen; Verleger, Rolf; Kolev, Vasil

    2017-11-03

    Co-existent sleep spindles and slow waves have been viewed as a mechanism for offline information processing. Here we explored if the temporal synchronization between slow waves and spindle activity during slow wave sleep (SWS) in humans was modulated by preceding functional activations during pre-sleep learning. We activated differentially the left and right hemisphere before sleep by using a lateralized variant of serial response time task (SRTT) and verified these inter-hemispheric differences by analysing alpha and beta electroencephalographic (EEG) activities during learning. The stability and timing of coupling between positive and negative phases of slow waves and sleep spindle activity during SWS were quantified. Spindle activity was temporally synchronized with both positive (up-state) and negative (down-state) slow half waves. Synchronization of only the fast spindle activity was laterally asymmetric after learning, corresponding to hemisphere-specific activations before sleep. However, the down state was associated with decoupling, whereas the up-state was associated with increased coupling of fast spindle activity over the pre-activated hemisphere. These observations provide original evidence that (1) the temporal grouping of fast spindles by slow waves is a dynamic property of human SWS modulated by functional pre-sleep activation patterns, and (2) fast spindles synchronized by slow waves are functionally distinct.

  1. Wave based analysis of the Green's function for a layered cylindrical shell.

    Science.gov (United States)

    Magliula, Elizabeth A; McDaniel, J Gregory

    2012-07-01

    Cylindrical shells composed of concentric layers may be designed to affect the way that elastic waves are generated and propagated, particularly when some layers are anisotropic. To aid the design process, the present work develops a wave based analysis of the Green's function for a layered cylindrical shell in which the response is given as a sum of waves propagating in the axial coordinate. The analysis assumes linear Hookean materials for each layer. It uses finite element discretizations in the radial coordinate and Fourier series expansions in the circumferential coordinate, leading to linear equations in the axial wavenumber domain that relate shell displacements and forces. Inversion to the axial domain is accomplished via a state-space formulation that is evaluated using residue integration. The resulting expression for the Green's function for each circumferential harmonic is a summation over the natural waves of the shell. The finite element discretization in the radial direction allows the approach to be used for arbitrarily thick shells. The approach is benchmarked to results from an isotropic shell and numerical examples are given for a shell composed of a fiber-reinforced material. The numerical examples illustrate the effect of fiber orientation on the Green's function.

  2. A Proton-Cyclotron Wave Storm Generated by Unstable Proton Distribution Functions in the Solar Wind

    Science.gov (United States)

    Wicks, R. T.; Alexander, R. L.; Stevens, M.; Wilson, L. B., III; Moya, P. S.; Vinas, A.; Jian, L. K.; Roberts, D. A.; O’Modhrain, S.; Gilbert, J. A.; hide

    2016-01-01

    We use audification of 0.092 seconds cadence magnetometer data from the Wind spacecraft to identify waves with amplitudes greater than 0.1 nanoteslas near the ion gyrofrequency (approximately 0.1 hertz) with duration longer than 1 hour during 2008. We present one of the most common types of event for a case study and find it to be a proton-cyclotron wave storm, coinciding with highly radial magnetic field and a suprathermal proton beam close in density to the core distribution itself. Using linear Vlasov analysis, we conclude that the long-duration, large-amplitude waves are generated by the instability of the proton distribution function. The origin of the beam is unknown, but the radial field period is found in the trailing edge of a fast solar wind stream and resembles other events thought to be caused by magnetic field footpoint motion or interchange reconnection between coronal holes and closed field lines in the corona.

  3. Trend Extraction in Functional Data of Amplitudes of R and T Waves in Exercise Electrocardiogram

    Science.gov (United States)

    Cammarota, Camillo; Curione, Mario

    The amplitudes of R and T waves of the electrocardiogram (ECG) recorded during the exercise test show both large inter- and intra-individual variability in response to stress. We analyze a dataset of 65 normal subjects undergoing ambulatory test. We model the dataset of R and T series in the framework of functional data, assuming that the individual series are realizations of a non-stationary process, centered at the population trend. We test the time variability of this trend computing a simultaneous confidence band and the zero crossing of its derivative. The analysis shows that the amplitudes of the R and T waves have opposite responses to stress, consisting respectively in a bump and a dip at the early recovery stage. Our findings support the existence of a relationship between R and T wave amplitudes and respectively diastolic and systolic ventricular volumes.

  4. Compton upconversion of twisted photons: backscattering of particles with non-planar wave functions

    Science.gov (United States)

    Jentschura, U. D.; Serbo, V. G.

    2011-03-01

    Twisted photons are not plane waves, but superpositions of plane waves with a defined projection ℏm of the orbital angular momentum onto the propagation axis ( m is integer and may attain values m≫1). Here, we describe in detail the possibility to produce high-energy twisted photons by backward Compton scattering of twisted laser photons on ultra-relativistic electrons with a Lorentz-factor γ= E/( m e c 2)≫1. When a twisted laser photon with the energy ℏω˜1 eV performs a collision with an electron and scatters backward, the final twisted photon conserves the angular momentum m, but its energy ℏω' is increased considerably: ω'/ ω=4 γ 2/(1+ x), where x=4 Eℏω/( m e c 2)2. The S matrix formalism for the description of scattering processes is particularly simple for plane waves with definite 4-momenta. However, in the considered case, this formalism must be enhanced because the quantum state of twisted particles cannot be reduced to plane waves. This implies that the usual notion of a cross section is inapplicable, and we introduce and calculate an averaged cross section for a quantitative description of the process. The energetic upconversion of twisted photons may be of interest for experiments with the excitation and disintegration of atoms and nuclei, and for studying the photo-effect and pair production off nuclei in previously unexplored regimes.

  5. Bessel function expansion to reduce the calculation time and memory usage for cylindrical computer-generated holograms.

    Science.gov (United States)

    Sando, Yusuke; Barada, Daisuke; Jackin, Boaz Jessie; Yatagai, Toyohiko

    2017-07-10

    This study proposes a method to reduce the calculation time and memory usage required for calculating cylindrical computer-generated holograms. The wavefront on the cylindrical observation surface is represented as a convolution integral in the 3D Fourier domain. The Fourier transformation of the kernel function involving this convolution integral is analytically performed using a Bessel function expansion. The analytical solution can drastically reduce the calculation time and the memory usage without any cost, compared with the numerical method using fast Fourier transform to Fourier transform the kernel function. In this study, we present the analytical derivation, the efficient calculation of Bessel function series, and a numerical simulation. Furthermore, we demonstrate the effectiveness of the analytical solution through comparisons of calculation time and memory usage.

  6. Parametrized tests of the strong-field dynamics of general relativity using gravitational wave signals from coalescing binary black holes: Fast likelihood calculations and sensitivity of the method

    Science.gov (United States)

    Meidam, Jeroen; Tsang, Ka Wa; Goldstein, Janna; Agathos, Michalis; Ghosh, Archisman; Haster, Carl-Johan; Raymond, Vivien; Samajdar, Anuradha; Schmidt, Patricia; Smith, Rory; Blackburn, Kent; Del Pozzo, Walter; Field, Scott E.; Li, Tjonnie; Pürrer, Michael; Van Den Broeck, Chris; Veitch, John; Vitale, Salvatore

    2018-02-01

    Thanks to the recent discoveries of gravitational wave signals from binary black hole mergers by Advanced Laser Interferometer Gravitational Wave Observatory and Advanced Virgo, the genuinely strong-field dynamics of spacetime can now be probed, allowing for stringent tests of general relativity (GR). One set of tests consists of allowing for parametrized deformations away from GR in the template waveform models and then constraining the size of the deviations, as was done for the detected signals in previous work. In this paper, we construct reduced-order quadratures so as to speed up likelihood calculations for parameter estimation on future events. Next, we explicitly demonstrate the robustness of the parametrized tests by showing that they will correctly indicate consistency with GR if the theory is valid. We also check to what extent deviations from GR can be constrained as information from an increasing number of detections is combined. Finally, we evaluate the sensitivity of the method to possible violations of GR.

  7. On the Quantum Mechanical Wave Function as a Link Between Cognition and the Physical World A Role for Psychology

    CERN Document Server

    Snyder, D

    2002-01-01

    A straightforward explanation of fundamental tenets of quantum mechanics concerning the wave function results in the thesis that the quantum mechanical wave function is a link between human cognition and the physical world. The reticence on the part of physicists to adopt this thesis is discussed. A comparison is made to the behaviorists' consideration of mind, and the historical roots of how the problem concerning the quantum mechanical wave function arose are discussed. The basis for an empirical demonstration that the wave function is a link between human cognition and the physical world is provided through developing an experiment using methodology from psychology and physics. Based on research in psychology and physics that relied on this methodology, it is likely that Einstein, Podolsky, and Rosen's theoretical result that mutually exclusive wave functions can simultaneously apply to the same concrete physical circumstances can be implemented on an empirical level.

  8. Majorana wave-function oscillations, fermion parity switches, and disorder in Kitaev chains

    Science.gov (United States)

    Hegde, Suraj S.; Vishveshwara, Smitha

    2016-09-01

    We study the decay and oscillations of Majorana fermion wave functions and ground-state (GS) fermion parity in one-dimensional topological superconducting lattice systems. Using a Majorana transfer matrix method, we find that Majorana wave-function properties are encoded in the associated Lyapunov exponent, which in turn is the sum of two independent components: a "superconducting component," which characterizes the gap induced decay, and the "normal component," which determines the oscillations and response to chemical potential configurations. The topological phase transition separating phases with and without Majorana end modes is seen to be a cancellation of these two components. We show that Majorana wave-function oscillations are completely determined by an underlying nonsuperconducting tight-binding model and are solely responsible for GS fermion parity switches in finite-sized systems. These observations enable us to analytically chart out wave-function oscillations, the resultant GS parity configuration as a function of parameter space in uniform wires, and special parity switch points where degenerate zero energy Majorana modes are restored in spite of finite size effects. For disordered wires, we find that band oscillations are completely washed out leading to a second localization length for the Majorana mode and the remnant oscillations are randomized as per Anderson localization physics in normal systems. Our transfer matrix method further allows us to (i) reproduce known results on the scaling of midgap Majorana states and demonstrate the origin of its log-normal distribution, (ii) identify contrasting behavior of disorder-dependent GS parity switches for the cases of even versus odd number of lattice sites, and (iii) chart out the GS parity configuration and associated parity switch points as a function of disorder strength.

  9. An all-electron calculation of an antihypertensive protein with the Gaussian-based density functional method

    Science.gov (United States)

    Sato, Fumitoshi; Yoshihiro, Tamotsu; Okazaki, Isao; Kashiwagi, Hiroshi

    1999-09-01

    An all-electron calculation of the antihypertensive and antiviral protein BDS-I from the sea anemone Anemonia sulcata was carried out using the density functional method based on Gaussian-type orbitals with workstations. Our computer program ProteinDF coded by the object-oriented language C++, was originally designed for all-electron calculations of proteins and controlled in parallel with high efficiency. The numbers of residues, atoms, orbitals and auxiliary functions of the calculated protein were 43, 629, 3615 and 6545, respectively. This Letter reports timing data of the computation and some calculated electronic properties. Our program will open the door for advanced studies of larger proteins.

  10. Phonon contribution to RIXS spectra calculated with a cumulant expansion for the quasiparticle Green's function

    Science.gov (United States)

    Gilmore, Keith; Geondzhian, Andrey; Kas, Josh

    Much of the effort in many-body techniques for going beyond standard density functional theory seeks to improve the accuracy of quasiparticle energies, particularly for large or complex systems. A quantity that is sometimes overlooked is the quasiparticle spectral function. Accurately calculating satellite features due to boson excitations is essential for providing a meaningful interpretation of many experimental results, particularly for X-ray spectroscopies. Resonant inelastic x-ray scattering (RIXS) is a relatively new experimental probe of the coupling of electronic states to various excitations in a material such as plasmons, magnons and phonons. The localized nature of the core hole in X-ray spectroscopies allows one to use linked-cluster formulations, as in the seminal work of Nozieres, that express the electron Green's function as a cumulant expansion rather than via a Dyson equation. Kas et al. have recently used this approach for electron-plasmon coupling in X-ray photoemission and X-ray absorption. We perform analogous work for the case of coupling to phonons, with a particular focus on RIXS. RIXS is increasingly used to study electron-phonon coupling in unconventional superconductors and it is essential to improve our interpretation of these spectra. TiO2, for which high energy resolution RIXS data was recently reported, serves as our test case.

  11. Ground state energy and wave function of an off-centre donor in spherical core/shell nanostructures: Dielectric mismatch and impurity position effects

    Energy Technology Data Exchange (ETDEWEB)

    Ibral, Asmaa [Equipe d’Optique et Electronique du Solide, Département de Physique, Faculté des Sciences, Université Chouaïb Doukkali, B.P. 20 El Jadida Principale, El Jadida 24000 (Morocco); Laboratoire d’Instrumentation, Mesure et Contrôle, Département de Physique, Université Chouaïb Doukkali, B.P. 20 El Jadida Principale, El Jadida (Morocco); Zouitine, Asmae [Département de Physique, Ecole Nationale Supérieure d’Enseignement Technique, Université Mohammed V Souissi, B.P. 6207 Rabat-Instituts, Rabat (Morocco); Assaid, El Mahdi, E-mail: eassaid@yahoo.fr [Equipe d’Optique et Electronique du Solide, Département de Physique, Faculté des Sciences, Université Chouaïb Doukkali, B.P. 20 El Jadida Principale, El Jadida 24000 (Morocco); Laboratoire d’Instrumentation, Mesure et Contrôle, Département de Physique, Université Chouaïb Doukkali, B.P. 20 El Jadida Principale, El Jadida (Morocco); Feddi, El Mustapha [Département de Physique, Ecole Nationale Supérieure d’Enseignement Technique, Université Mohammed V Souissi, B.P. 6207 Rabat-Instituts, Rabat (Morocco); and others

    2014-09-15

    Ground state energy and wave function of a hydrogen-like off-centre donor impurity, confined anywhere in a ZnS/CdSe spherical core/shell nanostructure are determined in the framework of the envelope function approximation. Conduction band-edge alignment between core and shell of nanostructure is described by a finite height barrier. Dielectric constant mismatch at the surface where core and shell materials meet is taken into account. Electron effective mass mismatch at the inner surface between core and shell is considered. A trial wave function where coulomb attraction between electron and off-centre ionized donor is used to calculate ground state energy via the Ritz variational principle. The numerical approach developed enables access to the dependence of binding energy, coulomb correlation parameter, spatial extension and radial probability density with respect to core radius, shell radius and impurity position inside ZnS/CdSe core/shell nanostructure.

  12. Calculations of band diagrams and low frequency dispersion relations of 2D periodic dielectric scatterers using broadband Green's function with low wavenumber extraction (BBGFL).

    Science.gov (United States)

    Tsang, Leung; Tan, Shurun

    2016-01-25

    The broadband Green's function with low wavenumber extraction (BBGFL) is applied to the calculations of band diagrams of two-dimensional (2D) periodic structures with dielectric scatterers. Periodic Green's functions of both the background and the scatterers are used to formulate the dual surface integral equations by approaching the surface of the scatterer from outside and inside the scatterer. The BBGFL are applied to both periodic Green's functions. By subtracting a low wavenumber component of the periodic Green's functions, the broadband part of the Green's functions converge with a small number of Bloch waves. The method of Moment (MoM) is applied to convert the surface integral equations to a matrix eigenvalue problem. Using the BBGFL, a linear eigenvalue problem is obtained with all the eigenmodes computed simultaneously giving the multiband results at a point in the Brillouin zone Numerical results are illustrated for the honeycomb structure. The results of the band diagrams are in good agreement with the planewave method and the Korringa Kohn Rostoker (KKR) method. By using the lowest band around the Γ point, the low frequency dispersion relations are calculated which also give the effective propagation constants and the effective permittivity in the low frequency limit.

  13. Insight into carbon formation from acetic acid decomposition over Pd(100) via density functional theory calculations

    Science.gov (United States)

    Yu, Yingzhe; Sun, Xuanyu; Zhang, Minhua

    2017-10-01

    The mechanism of carbon deposition in acetic acid/palladium system is of great research significance in the catalytic field. In order to illustrate the plausible carbon formation routes, a systematic survey on the stepwise decomposition from adsorbed acetic acid to atomic carbon on Pd(100) was conducted via density functional theory calculations. A complex reaction network including Osbnd H bond scission reaction and various Csbnd H and Csbnd C bond scission reactions was built and the relevant structural and energetic properties were calculated. The results show that Osbnd H bond breaking is very possible for CH3COOH, that Csbnd C bond breaking is always more favorable than Csbnd H bond breaking for CHxCOO (x = 1-3), and the dehydrogenation of CHx (x = 1-3) is more likely to proceed than most of other reactions. The most possible pathway for the formation of carbon monomer was proposed based on the analysis of the reaction network and it features the decarbonation of CH3COO to CH3 as the rate-limiting step.

  14. Cooperativity of Spin Crossover Complexes: Combining Periodic Density Functional Calculations and Monte Carlo Simulation

    Directory of Open Access Journals (Sweden)

    Lars Kreutzburg

    2017-02-01

    Full Text Available The total enthalpies of the 16 different spin configurations that can be realized in the unit cell of the archetype spin crossover complex [Fe(phen2(NCS2] (phen = 1,2-phenanthroline were calculated, applying periodic density functional theory combined with the Hubbard model and the Grimme-D2 dispersion correction (DFT+U+D2. The obtained enthalpy differences between the individual spin configurations were used to determine spin couplings of an Ising-like model, and subsequent Monte Carlo simulations for this model allowed the estimation of the phenomenological interaction parameter Γ of the Slichter–Drickamer model, which is commonly used to describe the cooperativity of the spin transition. The calculation procedure described here-which led to an estimate of about 3 kJ·mol-1 for Γ, in good agreement with experiment—may be used to predict from first principles how modifications of spin crossover complexes can change the character of the spin transition from gradual to abrupt and vice versa.

  15. Monosodium glutamate in its anhydrous and monohydrate form: Differentiation by Raman spectroscopies and density functional calculations

    Science.gov (United States)

    Peica, N.; Lehene, C.; Leopold, N.; Schlücker, S.; Kiefer, W.

    2007-03-01

    Monosodium glutamate (MSG), a common flavor enhancer, is detected in aqueous solutions by Raman and surface-enhanced Raman (SERS) spectroscopies at the micromolar level. The presence of different species, such as protonated and unprotonated MSG, is demonstrated by concentration and pH dependent Raman and SERS experiments. In particular, the symmetric bending modes of the amino group and the stretching modes of the carboxy moiety are employed as marker bands. The protonation of the NH 2 group at acidic pH values, for example, is detected in the Raman spectra. From the measured SERS spectra, a strong chemical interaction of MSG with the colloidal particles is deduced and a geometry of MSG adsorbed on the silver surface is proposed. In order to assign the observed Raman bands, calculations employing density functional theory (DFT) were performed. The calculated geometries, harmonic vibrational wavenumbers and Raman scattering activities for both MSG forms are in good agreement with experimental data. The set of theoretical data enables a complete vibrational assignment of the experimentally detected Raman spectra and the differentiation between the anhydrous and monohydrate forms of MSG.

  16. Potential energy curves for diatomic molecules calculated with numerical basis functions

    Science.gov (United States)

    Rantala, Tapio T.; Wästberg, Bo; Rosén, Arne

    1986-11-01

    A computational scheme for molecules is presented for the evaluation of total enregy properties such as potential energy curves and vibrational frequencies. The calculations are performed within the local density approximation utilizing the LCAO MO scheme with numerical basis functions, and multipole expansion of the molecular charge density is used to obtain the molecular potential. The total energy expression is written in terms of matrix elements already used for solving one-electron equations, and hence any evaluation of explicit integrals over charge density is avoided. The accuracy of the method and the effect of basis set incompleteness are studied for the CO and N 2 molecules and compared with fully numerical (basis-free) results.

  17. Subject-specific geometrical detail rather than cost function formulation affects hip loading calculation.

    Science.gov (United States)

    Wesseling, Mariska; De Groote, Friedl; Bosmans, Lode; Bartels, Ward; Meyer, Christophe; Desloovere, Kaat; Jonkers, Ilse

    2016-11-01

    This study assessed the relative importance of introducing an increasing level of medical image-based subject-specific detail in bone and muscle geometry in the musculoskeletal model, on calculated hip contact forces during gait. These forces were compared to introducing minimization of hip contact forces in the optimization criterion. With an increasing level of subject-specific detail, specifically MRI-based geometry and wrapping surfaces representing the hip capsule, hip contact forces decreased and were more comparable to contact forces measured using instrumented prostheses (average difference of 0.69 BW at the first peak compared to 1.04 BW for the generic model). Inclusion of subject-specific wrapping surfaces in the model had a greater effect than altering the cost function definition.

  18. Efficient calculation of two-dimensional periodic and waveguide acoustic Green's functions.

    Science.gov (United States)

    Horoshenkov, K V; Chandler-Wilde, Simon N

    2002-04-01

    New representations and efficient calculation methods are derived for the problem of propagation from an infinite regularly spaced array of coherent line sources above a homogeneous impedance plane, and for the Green's function for sound propagation in the canyon formed by two infinitely high, parallel rigid or sound soft walls and an impedance ground surface. The infinite sum of source contributions is replaced by a finite sum and the remainder is expressed as a Laplace-type integral. A pole subtraction technique is used to remove poles in the integrand which lie near the path of integration, obtaining a smooth integrand, more suitable for numerical integration, and a specific numerical integration method is proposed. Numerical experiments show highly accurate results across the frequency spectrum for a range of ground surface types. It is expected that the methods proposed will prove useful in boundary element modeling of noise propagation in canyon streets and in ducts, and for problems of scattering by periodic surfaces.

  19. Atom probe tomography simulations and density functional theory calculations of bonding energies in Cu3Au

    KAUST Repository

    Boll, Torben

    2012-10-01

    In this article the Cu-Au binding energy in Cu3Au is determined by comparing experimental atom probe tomography (APT) results to simulations. The resulting bonding energy is supported by density functional theory calculations. The APT simulations are based on the Müller-Schottky equation, which is modified to include different atomic neighborhoods and their characteristic bonds. The local environment is considered up to the fifth next nearest neighbors. To compare the experimental with simulated APT data, the AtomVicinity algorithm, which provides statistical information about the positions of the neighboring atoms, is applied. The quality of this information is influenced by the field evaporation behavior of the different species, which is connected to the bonding energies. © Microscopy Society of America 2012.

  20. Small molecule-mediated control of hydroxyapatite growth: free energy calculations benchmarked to density functional theory.

    Science.gov (United States)

    Xu, Zhijun; Yang, Yang; Wang, Ziqiu; Mkhonto, Donald; Shang, Cheng; Liu, Zhi-Pan; Cui, Qiang; Sahai, Nita

    2014-01-05

    The unique, plate-like morphology of hydroxyapatite (HAP) nanocrystals in bone lends to the hierarchical structure and functions of bone. Proteins enriched in phosphoserine (Ser-OPO3) and glutamic acid (Glu) residues have been proposed to regulate crystal morphology; however, the atomic-level mechanisms remain unclear. Previous molecular dynamics studies addressing biomineralization have used force fields with limited benchmarking, especially at the water/mineral interface, and often limited sampling for the binding free energy profile. Here, we use the umbrella sampling/weighted histogram analysis method to obtain the adsorption free energy of Ser-OPO3 and Glu on HAP (100) and (001) surfaces to understand organic-mediated crystal growth. The calculated organic-water-mineral interfacial energies are carefully benchmarked to density functional theory calculations, with explicit inclusion of solvating water molecules around the adsorbate plus the Poisson-Boltzmann continuum model for long-range solvation effects. Both amino acids adsorb more strongly on the HAP (100) face than the (001) face. Growth rate along the [100] direction should then be slower than in the [001] direction, resulting in plate-like crystal morphology with greater surface area for the (100) than the (001) face, consistent with bone HAP crystal morphology. Thus, even small molecules are capable of regulating bone crystal growth by preferential adsorption in specific directions. Furthermore, Ser-OPO3 is a more effective growth modifier by adsorbing more strongly than Glu on the (100) face, providing one possible explanation for the energetically expensive process of phosphorylation of some proteins involved in bone biomineralization. The current results have broader implications for designing routes for biomimetic crystal synthesis. Copyright © 2013 Wiley Periodicals, Inc.

  1. Efficient calculation of nuclear spin-rotation constants from auxiliary density functional theory

    Energy Technology Data Exchange (ETDEWEB)

    Zuniga-Gutierrez, Bernardo, E-mail: bzuniga.51@gmail.com [Departamento de Ciencias Computacionales, Universidad de Guadalajara, Blvd. Marcelino García Barragán 1421, C.P. 44430 Guadalajara, Jalisco (Mexico); Camacho-Gonzalez, Monica [Universidad Tecnológica de Tecámac, División A2, Procesos Industriales, Carretera Federal México Pachuca Km 37.5, Col. Sierra Hermosa, C.P. 55740 Tecámac, Estado de México (Mexico); Bendana-Castillo, Alfonso [Universidad Tecnológica de Tecámac, División A3, Tecnologías de la Información y Comunicaciones, Carretera Federal México Pachuca Km 37.5, Col. Sierra Hermosa, C.P. 55740 Tecámac, Estado de México (Mexico); Simon-Bastida, Patricia [Universidad Tecnlógica de Tulancingo, División Electromecánica, Camino a Ahuehuetitla No. 301, Col. Las Presas, C.P. 43642 Tulancingo, Hidalgo (Mexico); Calaminici, Patrizia; Köster, Andreas M. [Departamento de Química, CINVESTAV, Avenida Instituto Politécnico Nacional 2508, A.P. 14-740, México D.F. 07000 (Mexico)

    2015-09-14

    The computation of the spin-rotation tensor within the framework of auxiliary density functional theory (ADFT) in combination with the gauge including atomic orbital (GIAO) scheme, to treat the gauge origin problem, is presented. For the spin-rotation tensor, the calculation of the magnetic shielding tensor represents the most demanding computational task. Employing the ADFT-GIAO methodology, the central processing unit time for the magnetic shielding tensor calculation can be dramatically reduced. In this work, the quality of spin-rotation constants obtained with the ADFT-GIAO methodology is compared with available experimental data as well as with other theoretical results at the Hartree-Fock and coupled-cluster level of theory. It is found that the agreement between the ADFT-GIAO results and the experiment is good and very similar to the ones obtained by the coupled-cluster single-doubles-perturbative triples-GIAO methodology. With the improved computational performance achieved, the computation of the spin-rotation tensors of large systems or along Born-Oppenheimer molecular dynamics trajectories becomes feasible in reasonable times. Three models of carbon fullerenes containing hundreds of atoms and thousands of basis functions are used for benchmarking the performance. Furthermore, a theoretical study of temperature effects on the structure and spin-rotation tensor of the H{sup 12}C–{sup 12}CH–DF complex is presented. Here, the temperature dependency of the spin-rotation tensor of the fluorine nucleus can be used to identify experimentally the so far unknown bent isomer of this complex. To the best of our knowledge this is the first time that temperature effects on the spin-rotation tensor are investigated.

  2. Assessing the performance of self-consistent hybrid functional for band gap calculation in oxide semiconductors.

    Science.gov (United States)

    He, Jiangang; Franchini, Cesare

    2017-08-16

    In this paper we assess the predictive power of the self-consistent hybrid functional scPBE0 in calculating the band gap of oxide semiconductors. The computational procedure is based on the self-consistent evaluation of the mixing parameter α by means of an iterative calculation of the static dielectric constant using the perturbation expansion after discretization (PEAD) method and making use of the relation α = 1/ε. Our materials dataset is formed by 30 compounds covering a wide range of band gaps and dielectric properties, and includes materials with a wide spectrum of application as thermoelectrics, photocatalysis, photovoltaics, transparent conducting oxides, and refractory materials. Our results show that the scPBE0 functional provides better band gaps than the non self-consistent hybrids PBE0 and HSE06, but scPBE0 does not show significant improvement on the description of the static dielectric constants. Overall, the scPBE0 data exhibit a mean absolute percentage error of 14 % (band gaps) and 10 % (α = 1/ε). For materials with weak dielectric screening and large excitonic biding energies scPBE0, unlike PBE0 and HSE06, overestimates the band gaps, but the value of the gap become very close to the experimental value when excitonic effects are included (e.g. for SiO2). However, special caution must be given to the compounds with small band gaps due to the tendency of scPBE0 to overestimate the dielectric constant in proximity of the metallic limit. © 2017 IOP Publishing Ltd.

  3. Application of zero eigenvalue for solving the potential, heat, and wave equations using a sequence of special functions

    Directory of Open Access Journals (Sweden)

    2006-01-01

    Full Text Available In the solution of boundary value problems, usually zero eigenvalue is ignored. This case also happens in calculating the eigenvalues of matrices, so that we would often like to find the nonzero solutions of the linear system A X = λ X when λ ≠ 0 . But λ = 0 implies that det A = 0 for X ≠ 0 and then the rank of matrix A is reduced at least one degree. This comment can similarly be stated for boundary value problems. In other words, if at least one of the eigens of equations related to the main problem is considered zero, then one of the solutions will be specified in advance. By using this note, first we study a class of special functions and then apply it for the potential, heat, and wave equations in spherical coordinate. In this way, some practical examples are also given.

  4. Expectation values of r sup q between Dirac and quasirelativistic wave functions in the quantum-defect approximation

    CERN Document Server

    Kwato-Njock, K

    2002-01-01

    A search is conducted for the determination of expectation values of r sup q between Dirac and quasirelativistic radial wave functions in the quantum-defect approximation. The phenomenological and supersymmetry-inspired quantum-defect models which have proven so far to yield accurate results are used. The recursive structure of formulae derived on the basis of the hypervirial theorem enables us to develop explicit relations for arbitrary values of q. Detailed numerical calculations concerning alkali-metal-like ions of the Li-, Na- and Cu-iso electronic sequences confirm the superiority of supersymmetry-based quantum-defect theory over quantum-defect orbital and exact orbital quantum number approximations. It is also shown that relativistic rather than quasirelativistic treatment may be used for consistent inclusion of relativistic effects.

  5. Non-dipolar Wilson links for transverse-momentum-dependent wave functions

    Energy Technology Data Exchange (ETDEWEB)

    Li, Hsiang-nan [Institute of Physics, Academia Sinica,Taipei, Taiwan 115 (China); Department of Physics, National Cheng-Kung University,Tainan, Taiwan 701 (China); Department of Physics, National Tsing-Hua University,Hsinchu, Taiwan 300 (China); Wang, Yu-Ming [Institut für Theoretische Teilchenphysik und Kosmologie RWTH Aachen,D-52056 Aachen (Germany); Physik Department T31, James-Franck-Straße, Technische Universität München,D-85748 Garching (Germany)

    2015-06-03

    We propose a new definition of a transverse-momentum-dependent (TMD) wave function with simpler soft subtraction for k{sub T} factorization of hard exclusive processes. The un-subtracted wave function involves two pieces of non-light-like Wilson links oriented in different directions, so that the rapidity singularity appearing in usual k{sub T} factorization is regularized, and the pinched singularity from Wilson-link self-energy corrections is alleviated to a logarithmic one. In particular no soft function is needed, when the two pieces of Wilson links are orthogonal to each other. We show explicitly at one-loop level that the simpler definition with the non-dipolar Wilson links exhibits the same infrared behavior as the one with the dipolar Wilson links and complicated soft subtraction. It is pointed out that both definitions reduce to the naive TMD wave function as the non-light-like Wilson links approach to the light cone. Their equivalence is then extended to all orders by considering the evolution in the Wilson-link rapidity.

  6. The numerical analysis of general SAW and leaky wave devices using approximate Green's function representations.

    Science.gov (United States)

    Peach, Robert C

    2009-10-01

    The Green's function or boundary element method (BEM) is the best available technique for rigorous surface acoustic wave (SAW) device analysis. However, its computational cost usually means that it cannot be applied directly to devices with complex, nonperiodic electrode structures. In this paper, approximate forms for the Green's function are employed. They are based on rigorous representations, they can represent the Green's function to any required degree of accuracy, and they can be applied to any type of substrate and acoustic wave. The use of this type of approximation for practical device analysis is considered, and computational procedures are presented that can exploit the special approximate Green's function structure. It is shown that highly efficient computational algorithms can be constructed, in which the computational effort increases linearly with the number of electrodes in the device. These methods can be applied to any type of device structure, and they do not require any empirically derived parameters. The practical application of the methods is illustrated by examples of longitudinally coupled resonator filter (LCRF) designs implemented using leaky wave cuts of lithium tantalate. Agreement between theory and experiment is excellent, even for devices of this complexity.

  7. Efficient Wave Energy Amplification with Wave Reflectors

    OpenAIRE

    Kramer, Morten Mejlhede; Frigaard, Peter Bak

    2002-01-01

    Wave Energy Converters (WEC's) extract wave energy from a limited area, often a single point or line even though the wave energy is generally spread out along the wave crest. By the use of wave reflectors (reflecting walls) the wave energy is effectively focused and increased to approximately 130-140%. In the paper a procedure for calculating the efficiency and optimizing the geometry of wave reflectors are described, this by use of a 3D boundary element method. The calculations are verified ...

  8. Rigorous full-wave calculation of optical forces on dielectric and metallic microparticles immersed in a vector Airy beam.

    Science.gov (United States)

    Lu, Wanli; Chen, Huajin; Liu, Shiyang; Lin, Zhifang

    2017-09-18

    Based on the generalized Lorenz-Mie theory and the Maxwell stress tensor approach we present the first rigorous full-wave solution of the optical forces acting on spherical microparticles immersed in a two-dimensional vector Airy beam beyond the paraxial approximation. The critical aspect lies in evaluating efficiently and accurately the partial wave expansion coefficients of the incident Airy beam, which are achieved by using the vector angular spectrum representation for a variety of polarizations. The optical field distributions are then simulated to show the self-accelerating and self-healing effects of the Airy beam. The dielectric and gold microparticles are shown to be trapped within the main lobe or the nearby side-lobes mostly by the transverse gradient optical force while driven forward along the parabolic trajectory of the Airy beam by the longitudinal scattering force. It is thus demonstrated theoretically that the vector Airy beam has the capability of precisely transporting both dielectric and metallic microparticles along the prespecified curved paths.

  9. Comparison of approximations in density functional theory calculations: Energetics and structure of binary oxides

    Science.gov (United States)

    Hinuma, Yoyo; Hayashi, Hiroyuki; Kumagai, Yu; Tanaka, Isao; Oba, Fumiyasu

    2017-09-01

    High-throughput first-principles calculations based on density functional theory (DFT) are a powerful tool in data-oriented materials research. The choice of approximation to the exchange-correlation functional is crucial as it strongly affects the accuracy of DFT calculations. This study compares performance of seven approximations, six of which are based on Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA) with and without Hubbard U and van der Waals corrections (PBE, PBE+U, PBED3, PBED3+U, PBEsol, and PBEsol+U), and the strongly constrained and appropriately normed (SCAN) meta-GGA on the energetics and crystal structure of elementary substances and binary oxides. For the latter, only those with closed-shell electronic structures are considered, examples of which include C u2O , A g2O , MgO, ZnO, CdO, SnO, PbO, A l2O3 , G a2O3 , I n2O3 , L a2O3 , B i2O3 , Si O2 , Sn O2 , Pb O2 , Ti O2 , Zr O2 , Hf O2 , V2O5 , N b2O5 , T a2O5 , Mo O3 , and W O3 . Prototype crystal structures are selected from the Inorganic Crystal Structure Database (ICSD) and cation substitution is used to make a set of existing and hypothetical oxides. Two indices are proposed to quantify the extent of lattice and internal coordinate relaxation during a calculation. The former is based on the second invariant and determinant of the transformation matrix of basis vectors from before relaxation to after relaxation, and the latter is derived from shifts of internal coordinates of atoms in the unit cell. PBED3, PBEsol, and SCAN reproduce experimental lattice parameters of elementary substances and oxides well with few outliers. Notably, PBEsol and SCAN predict the lattice parameters of low dimensional structures comparably well with PBED3, even though these two functionals do not explicitly treat van der Waals interactions. SCAN gives formation enthalpies and Gibbs free energies closest to experimental data, with mean errors (MEs) of 0.01 and -0.04 eV, respectively, and root

  10. High energy QCD at NLO: from light-cone wave function to JIMWLK evolution

    Science.gov (United States)

    Lublinsky, Michael; Mulian, Yair

    2017-05-01

    Soft components of the light cone wave-function of a fast moving projectile hadron is computed in perturbation theory to the third order in QCD coupling constant. At this order, the Fock space of the soft modes consists of one-gluon, two-gluon, and a quark-antiquark states. The hard component of the wave-function acts as a non-Abelian background field for the soft modes and is represented by a valence charge distribution that accounts for non-linear density effects in the projectile. When scattered off a dense target, the diagonal element of the S-matrix reveals the Hamiltonian of high energy evolution, the JIMWLK Hamiltonian. This way we provide a new direct derivation of the JIMWLK Hamiltonian at the Next-to-Leading Order.

  11. A possible correlation between the basal ganglia motor function and the inverse kinematics calculation.

    Science.gov (United States)

    Salimi-Badr, Armin; Ebadzadeh, Mohammad Mehdi; Darlot, Christian

    2017-12-01

    The main hypothesis of this study, based on experimental data showing the relations between the BG activities and kinematic variables, is that BG are involved in computing inverse kinematics (IK) as a part of planning and decision-making. Indeed, it is assumed that based on the desired kinematic variables (such as velocity) of a limb in the workspace, angular kinematic variables in the joint configuration space are calculated. Therefore, in this paper, a system-level computational model of BG is proposed based on geometrical rules, which is able to compute IK. Next, the functionality of each part in the presented model is interpreted as a function of a nucleus or a pathway of BG. Moreover, to overcome existing redundancy in possible trajectories, an optimization problem minimizing energy consumption is defined and solved to select an optimal movement trajectory among an infinite number of possible ones. The validity of the model is checked by simulating it to control a three-segment manipulator with rotational joints in a plane. The performance of the model is studied for different types of movement including different reaching movements, a continuous circular movement and a sequence of tracking movements. Furthermore, to demonstrate the physiological similarity of the presented model to the BG structure, the neuronal activity of each part of the model considered as a BG nucleus is verified. Some changes in model parameters, inspired by the dopamine deficiency, also allow simulating some symptoms of Parkinson's disease such as bradykinesia and akinesia.

  12. Density-matrix-functional calculations for matter in strong magnetic fields: Ground states of heavy atoms

    DEFF Research Database (Denmark)

    Johnsen, Kristinn; Yngvason, Jakob

    1996-01-01

    We report on a numerical study of the density matrix functional introduced by Lieb, Solovej, and Yngvason for the investigation of heavy atoms in high magnetic fields. This functional describes exactly the quantum mechanical ground state of atoms and ions in the limit when the nuclear charge Z...... and the electron number N tend to infinity with N/Z fixed, and the magnetic field B tends to infinity in such a way that B/Z4/3→∞. We have calculated electronic density profiles and ground-state energies for values of the parameters that prevail on neutron star surfaces and compared them with results obtained...... by other methods. For iron at B=1012 G the ground-state energy differs by less than 2% from the Hartree-Fock value. We have also studied the maximal negative ionization of heavy atoms in this model at various field strengths. In contrast to Thomas-Fermi type theories atoms can bind excess negative charge...

  13. Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculations.

    Science.gov (United States)

    Teale, Andrew M; Lutnæs, Ola B; Helgaker, Trygve; Tozer, David J; Gauss, Jürgen

    2013-01-14

    Accurate sets of benchmark nuclear-magnetic-resonance shielding constants and spin-rotation constants are calculated using coupled-cluster singles-doubles (CCSD) theory and coupled-cluster singles-doubles-perturbative-triples [CCSD(T)] theory, in a variety of basis sets consisting of (rotational) London atomic orbitals. The accuracy of the calculated coupled-cluster constants is established by a careful comparison with experimental data, taking into account zero-point vibrational corrections. Coupled-cluster basis-set convergence is analyzed and extrapolation techniques are employed to estimate basis-set-limit quantities, thereby establishing an accurate benchmark data set. Together with the set provided for rotational g-tensors and magnetizabilities in our previous work [O. B. Lutnæs, A. M. Teale, T. Helgaker, D. J. Tozer, K. Ruud, and J. Gauss, J. Chem. Phys. 131, 144104 (2009)], it provides a substantial source of consistently calculated high-accuracy data on second-order magnetic response properties. The utility of this benchmark data set is demonstrated by examining a wide variety of Kohn-Sham exchange-correlation functionals for the calculation of these properties. None of the existing approximate functionals provide an accuracy competitive with that provided by CCSD or CCSD(T) theory. The need for a careful consideration of vibrational effects is clearly illustrated. Finally, the pure coupled-cluster results are compared with the results of Kohn-Sham calculations constrained to give the same electronic density. Routes to future improvements are discussed in light of this comparison.

  14. Joint resummation for pion wave function and pion transition form factor

    Energy Technology Data Exchange (ETDEWEB)

    Li, Hsiang-nan [Institute of Physics, Academia Sinica,Academia Rd., Taipei, Taiwan 115 (China); Department of Physics, National Cheng-Kung University,University Rd., Tainan, Taiwan 701 (China); Department of Physics, National Tsing-Hua University,Kuang-Fu Rd., Hsinchu, Taiwan 300 (China); Shen, Yue-Long [College of Information Science and Engineering, Ocean University of China,Songling Rd, Qingdao, Shandong 266100 (China); Wang, Yu-Ming [Institut für Theoretische Teilchenphysik und Kosmologie RWTH Aachen,Physikzentrum Otto-Blumenthal-Straße, D-52056 Aachen (Germany); Physik Department T31, Technische Universität München,James-Franck-Straße, D-85748 Garching (Germany)

    2014-01-03

    We construct an evolution equation for the pion wave function in the k{sub T} factorization formalism, whose solution sums the mixed logarithm ln xln k{sub T} to all orders, with x (k{sub T}) being a parton momentum fraction (transverse momentum). This joint resummation induces strong suppression of the pion wave function in the small x and large b regions, b being the impact parameter conjugate to k{sub T}, and improves the applicability of perturbative QCD to hard exclusive processes. The above effect is similar to those from the conventional threshold resummation for the double logarithm ln{sup 2} x and the conventional k{sub T} resummation for ln{sup 2} k{sub T}. Combining the evolution equation for the hard kernel, we are able to organize all large logarithms in the γ{sup ∗}π{sup 0}→γ scattering, and to establish a scheme-independent k{sub T} factorization formula. It will be shown that the significance of next-to-leading-order contributions and saturation behaviors of this process at high energy differ from those under the conventional resummations. It implies that QCD logarithmic corrections to a process must be handled appropriately, before its data are used to extract a hadron wave function. Our predictions for the involved pion transition form factor, derived under the joint resummation and the input of a non-asymptotic pion wave function with the second Gegenbauer moment a{sub 2}=0.05, match reasonably well the CLEO, BaBar, and Belle data.

  15. On the excited state wave functions of Dirac fermions in the random ...

    Indian Academy of Sciences (India)

    In the RMT approach, the distribution functions for the wave func- tions' amplitude (i.e. p(t)) are derived by means of RMT. It depends only on the global symmetry of the ensemble and has a chi-square form. The asymptotic form of p(t) in 2D samples for L ≪ ξ was found using the renormalization group and replica techniques ...

  16. High School Teachers' Use of Graphing Calculators When Teaching Linear and Quadratic Functions: Professed Beliefs and Observed Practice

    Science.gov (United States)

    Molenje, Levi

    2012-01-01

    This study was designed to explore secondary mathematics teachers' beliefs about graphing calculators, their practices with the graphing calculators when teaching linear and quadratic functions, and the relationship between the teachers' beliefs and their practices. The study was conducted in two phases. In the first phase, 81 teachers…

  17. Two Variations On The Theme Of The Wave Function Of The Universe

    CERN Document Server

    Nitti, F

    2005-01-01

    In this work, we analyze two different aspects of the formulation of Quantum Gravity using the Wave Function of the Universe approach. In Part I we search for a way to define nonperturbatively the wave function, in the context of gravity in 2+1 dimensions, making use of the conjectured duality between the latter and 2-d conformal field theory on the spacetime boundary. In the pure gravity case, it has been known that the Wheeler-DeWitt equation, that formally defines the wave function, can be interpreted as a Ward identity for the boundary theory, which in this case can be identified with a model with affine sl(2, R) invariance. We try to extend this method to the general case when gravity is coupled to matter. What makes this possible is our finding that there exist a boundary affine sl(2, R) algebra structure also in the most general case: any two dimensional conformal field theory can be universally embedded into a larger structure that carries an action for that algebra. Part II has a more phenomenologica...

  18. Theory and experiment of Fourier-Bessel field calculation and tuning of a pulsed wave annular array.

    Science.gov (United States)

    Fox, Paul D; Cheng, Jiqi; Luc, Jian-yu

    2003-05-01

    A one-dimensional (1D) Fourier-Bessel series method for computing and tuning (beamforming) the linear lossless field of flat pulsed wave annular arrays is developed and supported with both numerical simulation and experimental verification. The technique represents a new method for modeling and tuning the propagated field by linking the quantized surface pressure profile to a known set of limited diffraction Bessel beams propagating into the medium. This enables derivation of an analytic expression for the field at any point in space and time in terms of the transducer surface pressure profile. Tuning of the field then also follows by formulating a least-squares design for the transducer surface pressure with respect to a given desired field in space and time. Simulated and experimental results for both field computation and tuning are presented in the context of a 10-ring annular array operating at a central frequency of 2.5 MHz in water.

  19. Theory and experiment of Fourier-Bessel field calculation and tuning of a pulsed wave annular array

    DEFF Research Database (Denmark)

    Fox, Paul D.; Jiqi, Cheng; Jian-yu, Lu

    2003-01-01

    A one-dimensional (1D) Fourier-Bessel series method for computing and tuning (beamforming) the linear lossless field of flat pulsed wave annular arrays is developed and supported with both numerical simulation and experimental verification. The technique represents a new method for modeling...... and tuning the propagated field by linking the quantized surface pressure profile to a known set of limited diffraction Bessel beams propagating into the medium. This enables derivation of an analytic expression for the field at any point in space and time in terms of the transducer surface pressure profile....... Tuning of the field then also follows by formulating a least-squares design for the transducer surface pressure with respect to a given desired field in space and time. Simulated and experimental results for both field computation and tuning are presented in the context of a 10-ring annular array...

  20. The effects of extracorporeal shock wave therapy on the pain and function of patients with degenerative knee arthritis

    OpenAIRE

    Lee, Ji-Hyun; Lee, Sangyong; Choi, SeokJoo; Choi, Yoon-Hee; Lee, Kwansub

    2017-01-01

    [Purpose] The purpose of this study was to identify the effects of extracorporeal shock wave therapy on the pain and function of patients with degenerative knee arthritis. [Subjects and Methods] Twenty patients with degenerative knee arthritis were divided into a conservative physical therapy group (n=10) and an extracorporeal shock wave therapy group (n=10). Both groups received general conservative physical therapy, and the extracorporeal shock wave therapy was additionally treated with ext...

  1. Acute effect of alcohol intake on sine-wave Cartesian and polar contrast sensitivity functions.

    Science.gov (United States)

    Cavalcanti-Galdino, M K; Silva, J A da; Mendes, L C; Santos, N A da; Simas, M L B

    2014-04-01

    The aim of this study was to assess contrast sensitivity for angular frequency stimuli as well as for sine-wave gratings in adults under the effect of acute ingestion of alcohol. We measured the contrast sensitivity function (CSF) for gratings of 0.25, 1.25, 2.5, 4, 10, and 20 cycles per degree of visual angle (cpd) as well as for angular frequency stimuli of 1, 2, 4, 24, 48, and 96 cycles/360°. Twenty adults free of ocular diseases, with normal or corrected-to-normal visual acuity, and no history of alcoholism were enrolled in two experimental groups: 1) no alcohol intake (control group) and 2) alcohol ingestion (experimental group). The average concentration of alcohol in the experimental group was set to about 0.08%. We used a paradigm involving a forced-choice method. Maximum sensitivity to contrast for sine-wave gratings in the two groups occurred at 4 cpd sine-wave gratings and at 24 and 48 cycles/360° for angular frequency stimuli. Significant changes in contrast sensitivity were observed after alcohol intake compared with the control condition at spatial frequency of 4 cpd and 1, 24, and 48 cycles/360° for angular frequency stimuli. Alcohol intake seems to affect the processing of sine-wave gratings at maximum sensitivity and at the low and high frequency ends for angular frequency stimuli, both under photopic luminance conditions.

  2. Generalized theory of resonance scattering (GTRS) using the translational addition theorem for spherical wave functions.

    Science.gov (United States)

    Mitri, Farid

    2014-11-01

    The generalized theory of resonance scattering (GTRS) by an elastic spherical target in acoustics is extended to describe the arbitrary scattering of a finite beam using the addition theorem for the spherical wave functions of the first kind under a translation of the coordinate origin. The advantage of the proposed method over the standard discrete spherical harmonics transform previously used in the GTRS formalism is the computation of the off-axial beam-shape coefficients (BSCs) stemming from a closed-form partial-wave series expansion representing the axial BSCs in spherical coordinates. With this general method, the arbitrary acoustical scattering can be evaluated for any particle shape and size, whether the particle is partially or completely illuminated by the incident beam. Numerical examples for the axial and off-axial resonance scattering from an elastic sphere placed arbitrarily in the field of a finite circular piston transducer with uniform vibration are provided. Moreover, the 3-D resonance directivity patterns illustrate the theory and reveal some properties of the scattering. Numerous applications involving the scattering phenomenon in imaging, particle manipulation, and the characterization of multiphase flows can benefit from the present analysis because all physically realizable beams radiate acoustical waves from finite transducers as opposed to waves of infinite extent.

  3. Acute effect of alcohol intake on sine-wave Cartesian and polar contrast sensitivity functions

    Directory of Open Access Journals (Sweden)

    M.K. Cavalcanti-Galdino

    2014-04-01

    Full Text Available The aim of this study was to assess contrast sensitivity for angular frequency stimuli as well as for sine-wave gratings in adults under the effect of acute ingestion of alcohol. We measured the contrast sensitivity function (CSF for gratings of 0.25, 1.25, 2.5, 4, 10, and 20 cycles per degree of visual angle (cpd as well as for angular frequency stimuli of 1, 2, 4, 24, 48, and 96 cycles/360°. Twenty adults free of ocular diseases, with normal or corrected-to-normal visual acuity, and no history of alcoholism were enrolled in two experimental groups: 1 no alcohol intake (control group and 2 alcohol ingestion (experimental group. The average concentration of alcohol in the experimental group was set to about 0.08%. We used a paradigm involving a forced-choice method. Maximum sensitivity to contrast for sine-wave gratings in the two groups occurred at 4 cpd sine-wave gratings and at 24 and 48 cycles/360° for angular frequency stimuli. Significant changes in contrast sensitivity were observed after alcohol intake compared with the control condition at spatial frequency of 4 cpd and 1, 24, and 48 cycles/360° for angular frequency stimuli. Alcohol intake seems to affect the processing of sine-wave gratings at maximum sensitivity and at the low and high frequency ends for angular frequency stimuli, both under photopic luminance conditions.

  4. Geometric phase effects in the H+H2 reaction: quantum wave-packet calculations of integral and differential cross sections.

    Science.gov (United States)

    Juanes-Marcos, Juan Carlos; Althorpe, Stuart C

    2005-05-22

    We report quantum wave-packet calculations on the H+H(2) reaction, aimed at resolving the controversy over whether geometric phase (GP) effects can be observed in this reaction. Two sets of calculations are reported of the state-to-state reaction probabilities, and integral and differential cross sections (ICSs and DCSs). One set includes the GP using the vector potential approach of Mead and Truhlar; the other set neglects the phase. We obtain unequivocal agreement with recent results of Kendrick [J. Phys. Chem. A 107, 6739 (2003)], predicting GP effects in the state-to-state reaction probabilities, which cancel exactly on summing the partial waves to yield the ICS. Our results therefore contradict those of Kuppermann and Wu [Chem. Phys. Lett. 349 537 (2001)], which predicted pronounced GP effects in the cross sections. We also agree with Kendrick in predicting that there are no significant GP effects in the full DCS at energies below 1.8 eV, and in the partial (0

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

    Science.gov (United States)

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

    2017-12-01

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

  6. Approximate Green's function representations for the analysis of SAW and leaky wave devices.

    Science.gov (United States)

    Peach, Robert C

    2009-10-01

    The Green's function or boundary element method (BEM) is the preferred technique for rigorous SAW device analysis. However, because of its computational cost, its principal application is the analysis of mode propagation in periodic structures to determine parameters that can then be used in simplified coupling of modes (COM) or P-matrix models. In this paper, rigorous representations are derived that express the Green's function in terms of a continuous superposition of modes. The derivations include detailed analysis of the Green's function properties as a function of both frequency and wavenumber, and representations are obtained for both the slowness and spatial domains. Approximate forms are then generated by replacing the continuous mode superposition by a discrete one. The Green's function can be approximated to any required degree of accuracy, and the resulting approximations are applicable to any type of wave on any type of substrate. The long-range spatial components in the approximate forms are represented by exponential terms. The separable properties of these terms allow this class of approximation to be applied to general SAW and leaky wave device analysis in such a way that the computational effort increases only linearly with device size.

  7. [Influence of the brain functional state evoked by spreading depression wave propagation on the recurrent waves properties].

    Science.gov (United States)

    Roshchina, G Ia; Koroleva, V I; Davydov, V I

    2012-01-01

    EEG aftereffects of spreading depression waves were studied in waking rabbits in chronic experiments by spectral coherence analysis. Experiments were divided in two groups: early (from the first to the third-fourth experiments) and late (fifth-tenth experiments). During the early experimental series, unilateral persistent EEG changes consisting in an increase in the delta- and beta-band power with a simultaneous depression of the gamma-band activity were observed in the ipsilateral to SD hemisphere. In addition, interhemispheric coherence between symmetrical cortical points decreased. During the late experimental series, a generalized bilateral increase in the power of the delta and beta activity was demonstrated with a rise in coherence in the beta band. This generalized activity occurred cyclically and was distinct during a long period of time (2-3 hours) after propagation of a single SD wave. Such kind of cyclical activity blocked the propagation of subsequent SD waves in the neocortex of a waking rabbit and decreased the probability of recurrent wave origin up to a complete cessation of wave generation. Thus, a cortical SD wave provoked the appearance of synchronized beta oscillations in the EEG, which in turn actively influenced the properties of recurrent waves.

  8. Density functional theory calculations of defect and fission gas properties in U-Si fuels

    Energy Technology Data Exchange (ETDEWEB)

    Andersson, Anders David [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2016-02-03

    Accident tolerant fuels (ATF) are being developed in response to the Fukushima Daiichi accident in Japan. One of the options being pursued is U-Si fuels, such as the U3Si2 and U3Si5 compounds, which benefit from high thermal conductivity (metallic) compared to the UO2 fuel (insulator or semi-conductor) used in current Light Water Reactors (LWRs). The U-Si fuels also have higher fissile density. In order to perform meaningful engineering scale nuclear fuel performance simulations, the material properties of the fuel, including the response to irradiation environments, must be known. Unfortunately, the data available for U-Si fuels are rather limited, in particular for the temperature range where LWRs would operate. The ATF HIP is using multi-scale modeling and simulations to address this knowledge gap. The present study investigates point defect and fission gas properties in U3Si2, which is one of the main fuel candidates, using density functional theory (DFT) calculations. Based on a few assumption regarding entropy contributions, defect and fission diffusivities are predicted. Even though uranium silicides have been shown to amorphize easily at low temperature, we assume that U3Si2 remains crystalline under the conditions expected in Light Water Reactors (LWRs). The temperature and dose where amorphization occurs has not yet been well established.

  9. Integral equation for calculation of distribution function of activation energy of shear viscosity.

    Science.gov (United States)

    Gun'ko, V M; Goncharuk, E V; Nechypor, O V; Pakhovchishin, S V; Turov, V V

    2006-12-01

    A new technique of calculation of a distribution function of activation energy (f(E)) of shear viscosity based on a regularization procedure applied to the Fredholm integral equation of the first kind has been developed using the Baxter-Drayton and Brady model for concentrated and flocculated suspensions. This technique has been applied to the rheological data obtained at different shear rates for aqueous suspensions with fumed silica A-300 and low-molecular (3,4,5-trihydroxybenzoic acid and 1,5-dioxynaphthalene) or high-molecular (poly(vinyl pyrrolidone) of 12.7 kDa and ossein of 20-29 kDa) compounds over a wide concentration range (up to 25 wt% of both components) and at different temperatures. Monomodal f(E) distributions are observed for the suspensions with individual A-300 or A-300 with a low amount of adsorbed organics. In the case of larger amounts of nanosilica and organics the f(E) distributions are multimodal because of stronger structurization and coagulation of the systems that require a high energy to break the coagulation structures resisting to the shear flow.

  10. 2-Bromohydroquinone: structures, vibrational assignments and RHF, B- and B3-based density functional calculations.

    Science.gov (United States)

    Ramoji, Anuradha; Yenagi, Jayashree; Tonannavar, J

    2008-03-01

    Vibrational spectral measurements, namely, infrared (4000-400 cm(-1)) and Raman (3500-50 cm(-1)) spectra have been made for 2-Bromohydroquinone. Optimized geometrical structures, harmonic vibrational frequencies and intensities have been computed by the ab initio (RHF), B-based (BLYP, BP86) and B3-based (B3P86, B3LYP, B3PW91) density functional methods using 6-31G(d) basis set. A complete assignment of the observed spectra has been proposed. Coupling of vibrations has been determined by calculating potential energy distributions (PEDs) at BP86/6-31G(d) level of theory. In the computed equilibrium geometries by all the levels, the bond lengths and bond angles show changes in the neighborhood of Bromine. Similarly, the vibrational spectra exhibit some marked spectral features unlike in hydroquinone and phenol. On the other hand, the infrared spectrum shows a clear evidence of O-H...O bonding near 3200 cm(-1) as in hydroquinone. Evaluation of the theoretical methods demonstrates that all the levels but the RHF have reproduced frequencies fairly accurately in the 2000-500 cm(-1); below 500 cm(-1) the RHF has performed reasonably well.

  11. Density functional theory calculations of stability and diffusion mechanisms of impurity atoms in Ge crystals

    Energy Technology Data Exchange (ETDEWEB)

    Maeta, Takahiro [Graduate School of System Engineering, Okayama Prefectural University, 111 Kuboki, Soja, Okayama 719-1197 (Japan); GlobalWafers Japan Co., Ltd., Higashikou, Seirou-machi, Kitakanbara-gun, Niigata 957-0197 (Japan); Sueoka, Koji [Department of Communication Engineering, Okayama Prefectural University, 111 Kuboki, Soja, Okayama 719-1197 (Japan)

    2014-08-21

    Ge-based substrates are being developed for applications in advanced nano-electronic devices because of their higher intrinsic carrier mobility than Si. The stability and diffusion mechanism of impurity atoms in Ge are not well known in contrast to those of Si. Systematic studies of the stable sites of 2nd to 6th row element impurity atoms in Ge crystal were undertaken with density functional theory (DFT) and compared with those in Si crystal. It was found that most of the impurity atoms in Ge were stable at substitutional sites, while transition metals in Si were stable at interstitial sites and the other impurity atoms in Si were stable at substitutional sites. Furthermore, DFT calculations were carried out to clarify the mechanism responsible for the diffusion of impurity atoms in Ge crystals. The diffusion mechanism for 3d transition metals in Ge was found to be an interstitial-substitutional diffusion mechanism, while in Si this was an interstitial diffusion mechanism. The diffusion barriers in the proposed diffusion mechanisms in Ge and Si were quantitatively verified by comparing them to the experimental values in the literature.

  12. Stochastic piecewise linear function fitting with application to ultrasound shear wave imaging.

    Science.gov (United States)

    Ingle, Atul; Varghese, Tomy; Sethares, William; Bucklew, James

    2014-01-01

    Piecewise linear function fitting is ubiquitous in many signal processing applications. Inspired by an application to shear wave velocity imaging in ultrasound elastography, this paper presents a discrete state-space Markov model for noisy piecewise linear data and also proposes a tractable algorithm for maximum a posteriori estimation of the slope of each segment in the piecewise linear function. The number and locations of breaks is handled indirectly by the stochastics of the Markov model. In the ultrasound shear wave imaging application, these slope values have concrete physical interpretation as being the reciprocal of the shear wave velocities in the imaged medium. Data acquired on an ellipsoidal inclusion phantom shows that this algorithm can provide good contrast of around 6 dB and contrast to noise ratio of 25 dB between the stiff inclusion and surrounding soft background. The phantom validation study also shows that this algorithm can be used to preserve sharp boundary details, which would otherwise be blurred out if a sliding window least squares filter is applied.

  13. Cut-off frequencies of circumferential horizontal shear waves in various functionally graded cylinder shells.

    Science.gov (United States)

    Shen, Xiaoqin; Ren, Dawei; Cao, Xiaoshan; Wang, Ji

    2017-11-06

    In this study, cut-off frequencies of the circumferential SH waves in functionally graded piezoelectric-piezomagnetic material (FGPPM) cylinder shells with traction free, electrical and magnetic open boundary conditions are investigated analytically. The Wentzel-Kramers-Brillouin (WKB) method is employed for solving differential equations with variable coefficients for general cases. For comparison, Bessel functions and Kummer functions are used for solving cut-off frequency problems in homogenous and ideal FGPPM cylinder shells. It is shown that the WKB solution for the cut-off frequencies has good precise. The set of cut-off frequencies is a series of approximate arithmetic progressions, for which the difference is a function of the density and the effective elastic parameter. The relationship between the difference and the gradient coefficient is described. These results provide theoretical guidance for the non-destructive evaluation of curved shells based on the cut-off frequencies. Copyright © 2017 Elsevier B.V. All rights reserved.

  14. Surface Acoustic Wave (SAW-Enhanced Chemical Functionalization of Gold Films

    Directory of Open Access Journals (Sweden)

    Gina Greco

    2017-10-01

    Full Text Available Surface chemical and biochemical functionalization is a fundamental process that is widely applied in many fields to add new functions, features, or capabilities to a material’s surface. Here, we demonstrate that surface acoustic waves (SAWs can enhance the chemical functionalization of gold films. This is shown by using an integrated biochip composed by a microfluidic channel coupled to a surface plasmon resonance (SPR readout system and by monitoring the adhesion of biotin-thiol on the gold SPR areas in different conditions. In the case of SAW-induced streaming, the functionalization efficiency is improved ≈ 5 times with respect to the case without SAWs. The technology here proposed can be easily applied to a wide variety of biological systems (e.g., proteins, nucleic acids and devices (e.g., sensors, devices for cell cultures.

  15. Crustal Structure Beneath the Tibetan Plateau Using Receiver Functions and Surface Wave Dispersion Observations

    Science.gov (United States)

    Diehl, T.; Ammon, C. J.; Mejia, J.

    2002-12-01

    Despite substantial effort, some uncertainty in the bulk crustal geology beneath the Tibetan Plateau remains. Recent experiments have provided a wealth of seismic data for investigating structures within the Tibetan lithosphere. We investigate the subsurface Tibetan geology using receiver functions from the 1991-1992 Passive Source and the 1997-1999 INDEPTH III experiments. We have completed joint inversions of surface-wave dispersion and select receiver functions for the older data and plan to explore and invert receiver functions from select stations from the INDEPTH III experiment. The combination of receiver functions with surface-wave dispersion does much to improve P- and S-velocity structure resolution, but modeling is most appropriate for relatively simple structures. We begin our analyses with the depth-velocity stacking estimation of Zhu and Kanamori [2000] where we attempt to extract thickness, P-velocity, and Vp/Vs ratios compatible with the move-out of the Ps conversion and multiples from velocity contrasts within the lithosphere. Again, the main limitation of the technique is the assumption of a simple structure to insure consistency with a set of straightforward travel-time equations used to compute arrival-time move-out (as a function of incident-wave ray parameter). Poisson's ratio values from the 1991-1992 deployment were difficult to extract because of complex structure. The station with simplest response, WNDO, suggests a ratio of 0.28 beneath the north-central Plateau, which is slightly above average for continental crust. These results are lower than some earlier values which suggested that the lower crust beneath central and northern Tibet may contain substantial partial melt. The joint inversion of the simplest available receiver functions, and global long-period and local short-period surface-wave dispersion observations suggests that the crustal thickness for the northern Plateau ranges from 60-70 km (stations ERDO, BUDO, TUNL). Thickness

  16. Thermodynamics of lithium intercalation into graphite studied using density functional theory calculations incorporating van der Waals correlation and uncertainty estimation

    CERN Document Server

    Pande, Vikram

    2016-01-01

    Graphite is the most widely used and among the most widely-studied anode materials for lithium-ion batteries. Lithium intercalation into graphite has been extensively studied theoretically using density functional theory (DFT) calculations, complemented by experimental studies through X-ray diffraction, spectroscopy, optical imaging and other techniques. However, previous theoretical studies have not directly included van der Waals (vdW) interactions in their density functional theory calculations and vdW interactions play a crucial role in determining the stable phases. In this work, we present a first principles based model using DFT calculations, employing Bayesian Error Estimation Functional with van der Waals (BEEF-vdW) as the exchange correlation functional, and statistical thermodynamics to determine the phase transformations and subsequently, the thermodynamic intercalation potential diagram. We explore the entire configurational phase space by determining the important interactions and applying clust...

  17. The association between pulse wave velocity and cognitive function: the Sydney Memory and Ageing Study.

    Directory of Open Access Journals (Sweden)

    Joel Singer

    Full Text Available OBJECTIVES: Pulse wave velocity (PWV is a measure of arterial stiffness and its increase with ageing has been associated with damage to cerebral microvessels and cognitive impairment. This study examined the relationship between carotid-femoral PWV and specific domains of cognitive function in a non-demented elderly sample. METHOD: Data were drawn from the Sydney Memory and Ageing Study, a cohort study of non-demented community-dwelling individuals aged 70-90 years, assessed in successive waves two years apart. In Wave 2, PWV and cognitive function were measured in 319 participants. Linear regression was used to analyse the cross-sectional relationship between arterial stiffness and cognitive function in the whole sample, and separately for men and women. Analysis of covariance was used to assess potential differences in cognition between subjects with PWV measurements in the top and bottom tertiles of the cohort. Covariates were age, education, body mass index, pulse rate, systolic blood pressure, cholesterol, depression, alcohol, smoking, hormone replacement therapy, apolipoprotein E ε4 genotype, use of anti-hypertensive medications, history of stroke, transient ischemic attack, myocardial infarction, angina, diabetes, and also sex for the whole sample analyses. RESULTS: There was no association between PWV and cognition after Bonferroni correction for multiple testing. When examining this association for males and females separately, an association was found in males, with higher PWV being associated with lower global cognition and memory, however, a significant difference between PWV and cognition between males and females was not found. CONCLUSION: A higher level of PWV was not associated with lower cognitive function in the whole sample.

  18. Wave-packet propagation based calculation of above-threshold ionization in the x-ray regime

    CERN Document Server

    Tilley, Matthew; Santra, Robin

    2015-01-01

    We investigate the multi-photon process of above-threshold ionization for the light elements hydrogen, carbon, nitrogen and oxygen in the hard x-ray regime. Numerical challenges are discussed and by comparing Hartree-Fock-Slater calculations to configuration-interaction-singles results we justify the mean-field potential approach in this regime. We present a theoretical prediction of two-photon above-threshold-ionization cross sections for the mentioned elements. Moreover, we study how the importance of above-threshold ionization varies with intensity. We find that for carbon, at x-ray intensities around $10^{23}{\\rm Wcm}^{-2}$, two-photon above-threshold ionization of the K-shell electrons is as probable as one-photon ionization of the L-shell electrons.

  19. Electronic structures of platinum group elements silicides calculated by a first-principle pseudopotential method using plane-wave basis

    Energy Technology Data Exchange (ETDEWEB)

    Imai, Y. [National Institute of Advanced Industrial Science and Technology, AIST Tsukuba Central 5, Higashi 1-1 Tsukuba, Ibaraki 305-8565 (Japan); Watanabe, A. [National Institute of Advanced Industrial Science and Technology, AIST Tsukuba Central 5, Higashi 1-1 Tsukuba, Ibaraki 305-8565 (Japan)

    2006-06-29

    The electronic structures of platinum group elements (Ru, Os, Rh, Ir, Pd, and Pt) silicides have been calculated. Ir{sub 3}Si{sub 5} is a semiconductor with the direct gap of 1.14 eV. Among monosilicides, RuSi and OsSi with the FeSi-type structure are semiconductors with the gap values of 0.21 and 0.41 eV but RhSi, IrSi, PdSi, and PtSi with the MnP-type structure are metals. No semiconducting compounds can be found in other platinum group elements silicides other than known Ru{sub 2}Si{sub 3}, Os{sub 2}Si{sub 3}, and OsSi{sub 2}.

  20. Expressions for Neutrino Wave Functions and Transition Probabilities at Three-Neutrino Oscillations in Vacuum and Some of Their Applications

    CERN Document Server

    Beshtoev, K M

    2006-01-01

    I have considered three-neutrino vacuum transitions and oscillations in the general case and obtained expressions for neutrino wave functions in three cases: with $CP$ violation, without $CP$ violation and in the case when direct $\

  1. Calculation of the Doppler broadening function using Fourier analysis;Calculo da funcao de alargamento Doppler utilizando analise de Fourier

    Energy Technology Data Exchange (ETDEWEB)

    Goncalves, Alessandro da Cruz

    2010-07-01

    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 {psi}(x,{zeta}) 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 {psi}(x,{zeta}), enables to obtain a simple analytic solution for the Doppler broadening function. (author)

  2. Lamb Waves in a Functionally Graded Composite Plate with Nonintegral Power Function Volume Fractions

    National Research Council Canada - National Science Library

    Cao, Xiaoshan; Qu, Zhen; Shi, Junping; Ru, Yan

    2015-01-01

    ...) plate, which is a composite of two kinds of materials. The mechanical parameters depend on the volume fractions, which are nonintegral power functions, and the gradient coefficient is the power value...

  3. The adsorption of CO on charged and neutral Au and Au2: a comparison between wave-function based and density functional theory.

    Science.gov (United States)

    Schwerdtfeger, Peter; Lein, Matthias; Krawczyk, Robert P; Jacob, Christoph R

    2008-03-28

    Quantum theoretical calculations are presented for CO attached to charged and neutral Au and Au(2) with the aim to test the performance of currently applied density functional theory (DFT) by comparison with accurate wave-function based results. For this, we developed a compact sized correlation-consistent valence basis set which accompanies a small-core energy-consistent scalar relativistic pseudopotential for gold. The properties analyzed are geometries, dissociation energies, vibrational frequencies, ionization potentials, and electron affinities. The important role of the basis-set superposition error is addressed which can be substantial for the negatively charged systems. The dissociation energies decrease along the series Au(+)-CO, Au-CO, and Au(-)-CO and as well as along the series Au(2)(+)-CO, Au(2)-CO, and Au(2)(-)-CO. As one expects, a negative charge on gold weakens the carbon oxygen bond considerably, with a consequent redshift in the CO stretching frequency when moving from the positively charged to the neutral and the negatively charged gold atom or dimer. We find that the different density functional approximations applied are not able to correctly describe the rather weak interaction between CO and gold, thus questioning the application of DFT to CO adsorption on larger gold clusters or surfaces.

  4. Multi-directional random wave interaction with an array of cylinders

    DEFF Research Database (Denmark)

    Ji, Xinran; Liu, Shuxue; Bingham, Harry B.

    2015-01-01

    Based on the linear theory of wave interaction with an array of circular bottom-mounted vertical cylinders, systematic calculations are made to investigate the effects of the wave directionality on wave loads in short-crested seas. The multi-directional waves are specified using a discrete form...... of the Mitsuyasu-type spreading function. The time series of multi-directional wave loads, including both the wave run-up and wave force, can be simulated. The effect of wave directionality on the wave run-up and wave loading on the cylinders is investigated. For multi-directional waves, as the distribution...... of wave spreading becomes wider, the wave run-up at some points around the cylinders is found to increase. This suggests that multi-directional wave run-up tends to be larger than unidirectional wave run-up. In addition, the wave directionality has a significant influence on the transverse force...

  5. Measurements of Wave Power in Wave Energy Converter Effectiveness Evaluation

    Science.gov (United States)

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

    2017-08-01

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

  6. Measurements of Wave Power in Wave Energy Converter Effectiveness Evaluation

    Directory of Open Access Journals (Sweden)

    Berins J.

    2017-08-01

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

  7. Sensory function: insights from Wave 2 of the National Social Life, Health, and Aging Project.

    Science.gov (United States)

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

    2014-11-01

    Sensory function, a critical component of quality of life, generally declines with age and influences health, physical activity, and social function. Sensory measures collected in Wave 2 of the National Social Life, Health, and Aging Project (NSHAP) survey focused on the personal impact of sensory function in the home environment and included: subjective assessment of vision, hearing, and touch, information on relevant home conditions and social sequelae as well as an improved objective assessment of odor detection. Summary data were generated for each sensory category, stratified by age (62-90 years of age) and gender, with a focus on function in the home setting and the social consequences of sensory decrements in each modality. Among both men and women, older age was associated with self-reported impairment of vision, hearing, and pleasantness of light touch. Compared with women, men reported significantly worse hearing and found light touch less appealing. There were no gender differences for vision. Overall, hearing loss seemed to have a greater impact on social function than did visual impairment. Sensory function declines across age groups, with notable gender differences for hearing and light touch. Further analysis of sensory measures from NSHAP Wave 2 may provide important information on how sensory declines are related to health, social function, quality of life, morbidity, and mortality in this nationally representative sample of older adults. © The Author 2014. Published by Oxford University Press on behalf of The Gerontological Society of America. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

  8. Spectral transfer functions of body waves propagating through a stratified medium. Part II: Theoretical spectral curves behavious of long perior P-waves

    Energy Technology Data Exchange (ETDEWEB)

    Macia, R.; Correig, A.M.

    1987-01-01

    The medium through which seismic waves propagate acts as a filter. This filter is characterized by the medium spectral transfer functions, that deppend only on the model parameters that represents the medium. The behaviour of the ratio of amplitudes between spectral transfer functions, corresponding to vertical and horizontal desplacements of long period P-waves propagating though a stratified media, is analysed. Correlations between the properties of a theoretical model with respect to the curve defined by the ratio of the spectral transfer functions are studied as a function of frequency, as well as the influence of the parameters that define de model of the curves. Finally, the obtained correlations are analysed from the point of view of the utilisations to the study of the Earth's Crust. (Author)

  9. An accurate density functional theory calculation for electronic excitation energies: the least-squares support vector machine.

    Science.gov (United States)

    Gao, Ting; Sun, Shi-Ling; Shi, Li-Li; Li, Hui; Li, Hong-Zhi; Su, Zhong-Min; Lu, Ying-Hua

    2009-05-14

    Support vector machines (SVMs), as a novel type of learning machine, has been very successful in pattern recognition and function estimation problems. In this paper we introduce least-squares (LS) SVMs to improve the calculation accuracy of density functional theory. As a demonstration, this combined quantum mechanical calculation with LS-SVM correction approach has been applied to evaluate the electronic excitation energies of 160 organic molecules. The newly introduced LS-SVM approach reduces the root-mean-square deviation of the calculated electronic excitation energies of 160 organic molecules from 0.32 to 0.11 eV for the B3LYP/6-31G(d) calculation. Thus, the LS-SVM correction on top of B3LYP/6-31G(d) is a better method to correct electronic excitation energies and can be used as the approximation of experimental results which are impossible to obtain experimentally.

  10. P-wave receiver function study of crustal structure in Scandinavia

    Science.gov (United States)

    Makushkina, Anna; Thybo, Hans; Vinnik, Lev; Youssof, Mohammad

    2016-04-01

    In this study we present preliminary results on the structure of the continental crust in northern Scandinavia. The research area consists of three geologically different domains: the Archaean Domain in the north-east, the Palaeoproterozoic Svecofennian Domain in the east and the Caledonian Deformed Domain in the west (Gorbatschev and Bogdanova,1993). We present results based on data collected by 60 seismic stations during 2-4 years of deployment in the ScanArray experiment, which is an international collaboration between Scandinavian, German and British universities. We use the receiver function (RF) technique in the LQT ray-oriented coordinate system (Vinnik, 1977). Receiver function analysis has rather high vertical resolution of the depth to seismic discontinuities which cause transformation between P- and S-waves. The whole dataset is uniformly filtered and deconvolved records are stacked using appropriate moveout corrections. We have used events with a magnitude ≥ 5.5 Mw, with epicentral distances range from 30° to 95°. The technique allows us to constrain crustal structure and determine the Moho depth around stations by analyzing the PS converted phases generated at discontinuities in particular the Moho. We present preliminary interpretation of P-wave RF analysis in terms of the complex tectonic and geodynamic evolution of the Baltic Shield. Further studies will include joint P and S receiver function analysis of this area as well as investigations of the upper mantle. References: Vinnik L.P. (1977) Detection of waves converted from P to SV in the mantle. Phys. Earth planet. Inter. 15, 39-45 Gorbatschev R., Bogdanova, S. (1993) Frontiers in the Baltic Shield. Precambrian Res. 64, 3-21

  11. A correction function method for the wave equation with interface jump conditions

    Science.gov (United States)

    Abraham, David S.; Marques, Alexandre Noll; Nave, Jean-Christophe

    2018-01-01

    In this paper a novel method to solve the constant coefficient wave equation, subject to interface jump conditions, is presented. In general, such problems pose issues for standard finite difference solvers, as the inherent discontinuity in the solution results in erroneous derivative information wherever the stencils straddle the given interface. Here, however, the recently proposed Correction Function Method (CFM) is used, in which correction terms are computed from the interface conditions, and added to affected nodes to compensate for the discontinuity. In contrast to existing methods, these corrections are not simply defined at affected nodes, but rather generalized to a continuous function within a small region surrounding the interface. As a result, the correction function may be defined in terms of its own governing partial differential equation (PDE) which may be solved, in principle, to arbitrary order of accuracy. The resulting scheme is not only arbitrarily high order, but also robust, having already seen application to Poisson problems and the heat equation. By extending the CFM to this new class of PDEs, the treatment of wave interface discontinuities in homogeneous media becomes possible. This allows, for example, for the straightforward treatment of infinitesimal source terms and sharp boundaries, free of staircasing errors. Additionally, new modifications to the CFM are derived, allowing compatibility with explicit multi-step methods, such as Runge-Kutta (RK4), without a reduction in accuracy. These results are then verified through numerous numerical experiments in one and two spatial dimensions.

  12. Energy decomposition analysis of intermolecular interactions using a block-localized wave function approach

    Science.gov (United States)

    Mo, Yirong; Gao, Jiali; Peyerimhoff, Sigrid D.

    2000-04-01

    An energy decomposition scheme based on the block-localized wave function (BLW) method is proposed. The key of this scheme is the definition and the full optimization of the diabatic state wave function, where the charge transfer among interacting molecules is deactivated. The present energy decomposition (ED), BLW-ED, method is similar to the Morokuma decomposition scheme in definition of the energy terms, but differs in implementation and the computational algorithm. In addition, in the BLW-ED approach, the basis set superposition error is fully taken into account. The application of this scheme to the water dimer and the lithium cation-water clusters reveals that there is minimal charge transfer effect in hydrogen-bonded complexes. At the HF/aug-cc-PVTZ level, the electrostatic, polarization, and charge-transfer effects contribute 65%, 24%, and 11%, respectively, to the total bonding energy (-3.84 kcal/mol) in the water dimer. On the other hand, charge transfer effects are shown to be significant in Lewis acid-base complexes such as H3NSO3 and H3NBH3. In this work, the effect of basis sets used on the energy decomposition analysis is addressed and the results manifest that the present energy decomposition scheme is stable with a modest size of basis functions.

  13. Calculations of near-field emissions in frequency-domain into time-dependent data with arbitrary wave form transient perturbations

    Directory of Open Access Journals (Sweden)

    Y. Liu

    2012-09-01

    Full Text Available This paper is devoted on the application of the computational method for calculating the transient electromagnetic (EM near-field (NF radiated by electronic structures from the frequency-dependent data for the arbitrary wave form perturbations i(t. The method proposed is based on the fast Fourier transform (FFT. The different steps illustrating the principle of the method is described. It is composed of three successive steps: the synchronization of the input excitation spectrum I(f and the given frequency data H0(f, the convolution of the two inputs data and then, the determination of the time-domain emissions H(t. The feasibility of the method is verified with standard EM 3D simulations. In addition to this method, an extraction technique of the time-dependent z-transversal EM NF component Xz(t from the frequency-dependent x- and y- longitudinal components Hx(f and Hy(f is also presented. This technique is based on the conjugation of the plane wave spectrum (PWS transform and FFT. The feasibility of the method is verified with a set of dipole radiations. The method introduced in this paper is particularly useful for the investigation of time-domain emissions for EMC applications by considering transient EM interferences (EMIs.

  14. Equivalent Longitudinal Area Distributions of the B-58 and XB-70-1 Airplanes for Use in Wave Drag and Sonic Boom Calculations

    Science.gov (United States)

    Tinetti, Ana F.; Maglieri, Domenic J.; Driver, Cornelius; Bobbitt, Percy J.

    2011-01-01

    A detailed geometric description, in wave drag format, has been developed for the Convair B-58 and North American XB-70-1 delta wing airplanes. These descriptions have been placed on electronic files, the contents of which are described in this paper They are intended for use in wave drag and sonic boom calculations. Included in the electronic file and in the present paper are photographs and 3-view drawings of the two airplanes, tabulated geometric descriptions of each vehicle and its components, and comparisons of the electronic file outputs with existing data. The comparisons include a pictorial of the two airplanes based on the present geometric descriptions, and cross-sectional area distributions for both the normal Mach cuts and oblique Mach cuts above and below the vehicles. Good correlation exists between the area distributions generated in the late 1950s and 1960s and the present files. The availability of these electronic files facilitates further validation of sonic boom prediction codes through the use of two existing data bases on these airplanes, which were acquired in the 1960s and have not been fully exploited.

  15. Resonance state wave functions of 15Be using supersymmetric quantum mechanics

    Science.gov (United States)

    Dutta, S. K.; Gupta, D.; Saha, Swapan K.

    2018-01-01

    The theoretical procedure of supersymmetric quantum mechanics is adopted to generate the resonance state wave functions of the unbound nucleus 15Be. In this framework, we used a density dependent M3Y microscopic potential and arrived at the energy and width of the 1.8 MeV (5/2+) resonance state. We did not find any other nearby resonances for 15Be. It becomes apparent that the present framework is a powerful tool to theoretically complement the increasingly important accelerator based experiments with unbound nuclei.

  16. Analytical solutions of electromagnetic waves in focusing and magnifying cylindrical hyperlenses: Green's function approach.

    Science.gov (United States)

    Tapsanit, Piyawath; Yamashita, Masatsugu; Otani, Chiko

    2014-01-13

    The analytical solutions of the electromagnetic waves in the inhomogeneous cylindrical hyperlens (CH) comprising concentric cylindrical layers (CCLs) with multiple point sources located either outside the structure in the focusing process or inside the core in the magnifying process are obtained by means of Green's function analysis. The solutions are consistent with FDTD simulation in both processes. The sub-wavelength focal spot λ/16.26 from two point sources with wavelength 465 nm is demonstrated in the CH made by alternating silver and silica CCLs. Our solutions are expected to be the efficient tools for designing the sub-wavelength focusing and imaging cylindrical hyperlens.

  17. Unravelling the noise: the discrimination of wave function collapse models under time-continuous measurements

    Science.gov (United States)

    Genoni, Marco G.; Duarte, O. S.; Serafini, Alessio

    2016-10-01

    Inspired by the notion that environmental noise is in principle observable, while fundamental noise due to spontaneous localization would not be, we study the estimation of the diffusion parameter induced by wave function collapse models under continuous monitoring of the environment. We take into account finite measurement efficiencies and, in order to quantify the advantage granted by monitoring, we analyse the quantum Fisher information associated with such a diffusion parameter, identify optimal measurements in limiting cases, and assess the performance of such measurements in more realistic conditions.

  18. Imaging dynamical chiral-symmetry breaking: pion wave function on the light front.

    Science.gov (United States)

    Chang, Lei; Cloët, I C; Cobos-Martinez, J J; Roberts, C D; Schmidt, S M; Tandy, P C

    2013-03-29

    We project onto the light front the pion's Poincaré-covariant Bethe-Salpeter wave function obtained using two different approximations to the kernels of quantum chromodynamics' Dyson-Schwinger equations. At an hadronic scale, both computed results are concave and significantly broader than the asymptotic distribution amplitude, φ(π)(asy)(x)=6x(1-x); e.g., the integral of φ(π)(x)/φ(π)(asy)(x) is 1.8 using the simplest kernel and 1.5 with the more sophisticated kernel. Independent of the kernels, the emergent phenomenon of dynamical chiral-symmetry breaking is responsible for hardening the amplitude.

  19. Calculation of ex-core physical quantities using the 3D importance functions

    Science.gov (United States)

    Trakas, Christos; De Laubiere, Xavier

    2014-06-01

    Diverse physical quantities are calculated in engineering studies with penalizing hypotheses to assure the required operation margins for each reactor. Today, these physical quantities are obtained by direct calculations from deterministic or Monte Carlo codes. The related states are critical or sub-critical. The current physical quantities are for example: the SRD counting rates (source range detector) in the sub-critical state, the IRD (intermediary range detector) and PRD (power range detector) counting rates (neutron particles only), the deposited energy in the reflector (neutron + photon particles), the fluence or the DPA (displacement per atom) in the reactor vessel (neutron particles only). The reliability of the proposed methodology is tested in the EPR reactor. The main advantage of the new methodology is the simplicity to obtain the physical quantities by an easy matrix calculation importance linked to nuclear power sources for all the cycles of the reactor. This method also allows to by-pass the direct calculations of the physical quantity of irradiated cores by Monte Carlo Codes, these calculations being impossible today (too many isotopic concentrations / MCNP5 limit). This paper presents the first feasibility study for the physical quantities calculation outside of the core by the importance method instead of the direct calculations used currently by AREVA.

  20. Right parietal cortex and calculation processing: intraoperative functional mapping of multiplication and addition in patients affected by a brain tumor.

    Science.gov (United States)

    Della Puppa, Alessandro; De Pellegrin, Serena; d'Avella, Elena; Gioffrè, Giorgio; Munari, Marina; Saladini, Marina; Salillas, Elena; Scienza, Renato; Semenza, Carlo

    2013-11-01

    The role of parietal areas in number processing is well known. The significance of intraoperative functional mapping of these areas has been only partially explored, however, and only a few discordant data are available in the surgical literature with regard to the right parietal lobe. The purpose of this study was to evaluate the clinical impact of simple calculation in cortical electrostimulation of right-handed patients affected by a right parietal brain tumor. Calculation mapping in awake surgery was performed in 3 right-handed patients affected by high-grade gliomas located in the right parietal lobe. Preoperatively, none of the patients presented with calculation deficits. In all 3 cases, after sensorimotor and language mapping, cortical and intraparietal sulcus areas involved in single-digit multiplication and addition calculations were mapped using bipolar electrostimulation. In all patients, different sites of the right parietal cortex, mainly in the inferior lobule, were detected as being specifically related to calculation (multiplication or addition). In 2 patients the intraparietal sulcus was functionally specific for multiplication. No functional sites for language were detected. All sites functional for calculation were spared during tumor resection, which was complete in all cases without postoperative neurological deficits. These findings provide intraoperative data in support of an anatomofunctional organization for multiplication and addition within the right parietal area. Furthermore, the study shows the potential clinical relevance of intraoperative mapping of calculation in patients undergoing surgery in the right parietal area. Further and larger studies are needed to confirm these data and assess whether mapped areas are effectively essential for function.

  1. ULF wave analysis and radial diffusion calculation using a global MHD model for the 17 March 2013 and 2015 storms

    Science.gov (United States)

    Li, Zhao; Hudson, Mary; Patel, Maulik; Wiltberger, Michael; Boyd, Alex; Turner, Drew

    2017-07-01

    The 17 March 2015 St. Patrick's Day Storm is the largest geomagnetic storm to date of Solar Cycle 24, with a Dst of -223 nT. The magnetopause moved inside geosynchronous orbit under high solar wind dynamic pressure and strong southward interplanetary magnetic field Bz causing loss; however, a subsequent drop in pressure allowed for rapid rebuilding of the radiation belts. The 17 March 2013 storm also shows similar effects on outer zone electrons: first, a rapid dropout due to inward motion of the magnetopause followed by rapid increase in flux above the prestorm level early in the recovery phase and a slow increase over the next 12 days. These phases can be seen in temporal evolution of the electron phase space density measured by the Energetic Particle, Composition, and Thermal Plasma Suite (ECT) instruments on Van Allen Probes. Using the Lyon-Fedder-Mobarry global MHD model driven by upstream solar wind measurements, we simulated both St. Patrick's Day 2013 and 2015 events, analyzing Lyon-Fedder-Mobarry electric and magnetic fields to calculate radial diffusion coefficients. These coefficients have been implemented in a radial diffusion code, using the measured electron phase space density following the local heating as the initial radial profile and outer boundary condition for subsequent temporal evolution over the next 12 days, beginning 18 March. Agreement with electron phase space density at 1000 MeV/G measured by the MagEIS component of the ECT instrument suite on Van Allen Probes was much improved using radial diffusion coefficients from the MHD simulations relative to coefficients parameterized by a global geomagnetic activity index.

  2. Excitonic states and their wave functions in anisotropic materials: A computation using the finite-element method and its application to AlN

    Energy Technology Data Exchange (ETDEWEB)

    Gil, Bernard; Felbacq, Didier; Guizal, Brahim [Laboratoire Charles Coulomb, UMR CNRS 5221, Universite Montpellier 2, case courrier 074-34095 Montpellier (France); Bouchitte, Guy [Institut de Mathematiques de Toulon, Universite de Toulon et du Var, 83957 La Garde Cedex (France)

    2012-03-15

    We have computed the excitonic states in the case of cylindrical symmetry as a function of the anisotropy using the finite-element method. The wave functions are also obtained and are presented for m=0, the states coupled with the electromagnetic fields. We illustrate for instance that the state dominantly built from the 3d{sub 0} hydrogenic level has a non-vanishing oscillator strength when the anisotropy increases. As an illustration we conclude our message by the application of that calculation to the interpretation of the 1s-2s splitting in the specific case of aluminum nitride using the predictions of very recent band-structure calculations. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  3. Spatial averaging of fields from half-wave dipole antennas and corresponding SAR calculations in the NORMAN human voxel model between 65 MHz and 2 GHz.

    Science.gov (United States)

    Findlay, R P; Dimbylow, P J

    2009-04-21

    If an antenna is located close to a person, the electric and magnetic fields produced by the antenna will vary in the region occupied by the human body. To obtain a mean value of the field for comparison with reference levels, the Institute of Electrical and Electronic Engineers (IEEE) and International Commission on Non-Ionizing Radiation Protection (ICNIRP) recommend spatially averaging the squares of the field strength over the height the body. This study attempts to assess the validity and accuracy of spatial averaging when used for half-wave dipoles at frequencies between 65 MHz and 2 GHz and distances of lambda/2, lambda/4 and lambda/8 from the body. The differences between mean electric field values calculated using ten field measurements and that of the true averaged value were approximately 15% in the 600 MHz to 2 GHz range. The results presented suggest that the use of modern survey equipment, which takes hundreds rather than tens of measurements, is advisable to arrive at a sufficiently accurate mean field value. Whole-body averaged and peak localized SAR values, normalized to calculated spatially averaged fields, were calculated for the NORMAN voxel phantom. It was found that the reference levels were conservative for all whole-body SAR values, but not for localized SAR, particularly in the 1-2 GHz region when the dipole was positioned very close to the body. However, if the maximum field is used for normalization of calculated SAR as opposed to the lower spatially averaged value, the reference levels provide a conservative estimate of the localized SAR basic restriction for all frequencies studied.

  4. Caustics of atmospheric waves

    Science.gov (United States)

    Godin, Oleg A.

    2015-04-01

    Much like light and sound, acoustic-gravity waves in inhomogeneous atmosphere often have a caustic or caustics, where the ray theory predicts unphysical, divergent values of the wave amplitude and needs to be modified. Increase of the wave magnitude in the vicinity of a caustic makes such vicinities of primary interest in a number of problems, where a signal needs to be separated from a background noise. The value of wave focusing near caustics should be carefully quantified in order to evaluate possible nonlinearities promoted by the focusing. Physical understanding of the wave field in the vicinity of a caustic is also important for understanding of the wave reflection from and transmission (tunneling) through the caustic. To our knowledge, in contrast to caustics of acoustic, electromagnetic, and seismic waves as well as gravity waves in incompressible fluids, asymptotics of acoustic-gravity waves in the vicinity of a caustic have never been studied systematically. In this paper, we fill this gap. Atmospheric waves are considered as linear acoustic-gravity waves in a neutral, horizontally stratified, moving ideal gas of variable composition. Air temperature and wind velocity are assumed to be gradually varying functions of height, and slowness of these variations determines the large parameter of the problem. The scale height of the atmosphere can be large or small compared to the vertical wavelength. It is found that the uniform asymptotics of the wave field in the presence of a simple caustic can be expressed in terms of the Airy function and its derivative. As for the acoustic waves, the argument of the Airy function is expressed in terms of the eikonal calculated in the ray, or WKB, approximation. The geometrical, or Berry, phase, which arises in the consistent WKB approximation for acoustic-gravity waves, plays an important role in the caustic asymptotics. In the uniform asymptotics, the terms with the Airy function and its derivative are weighted by cosine

  5. Numerical Green's functions in optical potential calculations for positron scattering from argon and neon

    Science.gov (United States)

    Bartschat, K.; Mceachran, R. P.; Stauffer, A. D.

    1990-01-01

    An optical potential method was applied to the calculation of positron scattering from the noble gases in order to determine the effect of open excitation channels on the shape of differential scattering cross sections.

  6. Calculation of the Spontaneous Polarization and the Dielectric Constant as a Function of Temperature for

    Directory of Open Access Journals (Sweden)

    Hamit Yurtseven

    2012-01-01

    Full Text Available The temperature dependence of the spontaneous polarization P is calculated in the ferroelectric phase of KH2PO4 (KDP at atmospheric pressure (TC = 122 K. Also, the dielectric constant ε is calculated at various temperatures in the paraelectric phase of KDP at atmospheric pressure. For this calculation of P and ε, by fitting the observed Raman frequencies of the soft mode, the microscopic parameters of the pure tunnelling model are obtained. In this model, the proton-lattice interaction is not considered and the collective proton mode is identified with the soft-mode response of the system. Our calculations show that the spontaneous polarization decreases continuously in the ferroelectric phase as approaching the transition temperature TC. Also, the dielectric constant decreases with increasing temperature and it diverges in the vicinity of the transition temperature (TC = 122 K for KDP according to the Curie-Weiss law.

  7. "Cloud" functions and templates of engineering calculations for nuclear power plants

    Science.gov (United States)

    Ochkov, V. F.; Orlov, K. A.; Ko, Chzho Ko

    2014-10-01

    The article deals with an important problem of setting up computer-aided design calculations of various circuit configurations and power equipment carried out using the templates and standard computer programs available in the Internet. Information about the developed Internet-based technology for carrying out such calculations using the templates accessible in the Mathcad Prime software package is given. The technology is considered taking as an example the solution of two problems relating to the field of nuclear power engineering.

  8. Intercellular calcium waves in the fire-diffuse-fire framework: Green's function for gap-junctional coupling.

    Science.gov (United States)

    Harris, Jamie; Timofeeva, Yulia

    2010-11-01

    Calcium is a crucial component in a plethora of cellular processes involved in cell birth, life, and death. Intercellular calcium waves that can spread through multiple cells provide one form of cellular communication mechanism between various parts of cell tissues. Here we introduce a simple, yet biophysically realistic model for the propagation of intercellular calcium waves based on the fire-diffuse-fire type model for calcium dynamics. Calcium release sites are considered to be discretely distributed along individual linear cells that are connected by gap junctions and a solution of this model can be found in terms of the Green's function for this system. We develop the "sum-over-trips" formalism that takes into account the boundary conditions at gap junctions providing a generalization of the original sum-over-trips approach for constructing the response function for branched neural dendrites. We obtain the exact solution of the Green's function in the Laplace (frequency) domain for an infinite array of cells and show that this Green's function can be well approximated by its truncated version. This allows us to obtain an analytical traveling wave solution for an intercellular calcium wave and analyze the speed of solitary wave propagation as a function of physiologically important system parameters. Periodic and irregular traveling waves can be also sustained by the proposed model.

  9. Applications of density functional theory calculations to selected problems in hydrocarbon processing

    Science.gov (United States)

    Nabar, Rahul

    Recent advances in theoretical techniques and computational hardware have made it possible to apply Density Functional Theory (DFT) methods to realistic problems in heterogeneous catalysis. Hydrocarbon processing is economically, and strategically, a very important industrial sector in today's world. In this thesis, we employ DFT methods to examine several important problems in hydrocarbon processing. Fischer Tropsch Synthesis (FTS) is a mature technology to convert synthesis gas derived from coal, natural-gas or biomass into liquid fuels, specifically diesel. Iron is an active FTS catalyst, but the absence of detailed reaction mechanisms make it difficult to maximize activity and optimize product distribution. We evaluate thermochemistry, kinetics and Rate Determining Steps (RDS) for Fischer Tropsch Synthesis on several models of Fe catalysts: Fe(110), Fe(211) and Pt promoted Fe(110). Our studies indicated that CO-dissociation is likely to be the RDS under most reaction conditions, but the DFT-calculated activation energy ( Ea) for direct CO dissociation was too large to explain the observed catalyst activity. Consequently we demonstrate that H-assisted CO-dissociation pathways are competitive with direct CO dissociation on both Co and Fe catalysts and could be responsible for a major fraction of the reaction flux (especially at high CO coverages). We then extend this alternative mechanistic model to closed-packed facets of nine transition metal catalysts (Fe, Co, Ni, Ru, Rh, Pd, Os, Ir and Pt). H-assisted CO dissociation offers a kinetically easier route on each of the metals studied. DFT methods are also applied to another problem from the petroleum industry: discovery of poison-resistant, bimetallic, alloy catalysts (poisons: C, S, CI, P). Our systematic screening studies identify several Near Surface Alloys (NSAs) that are expected to be highly poison-resistant yet stable and avoiding adsorbate induced reconstruction. Adsorption trends are also correlated with

  10. The effects of extracorporeal shock wave therapy on the pain and function of patients with degenerative knee arthritis

    Science.gov (United States)

    Lee, Ji-Hyun; Lee, Sangyong; Choi, SeokJoo; Choi, Yoon-Hee; Lee, Kwansub

    2017-01-01

    [Purpose] The purpose of this study was to identify the effects of extracorporeal shock wave therapy on the pain and function of patients with degenerative knee arthritis. [Subjects and Methods] Twenty patients with degenerative knee arthritis were divided into a conservative physical therapy group (n=10) and an extracorporeal shock wave therapy group (n=10). Both groups received general conservative physical therapy, and the extracorporeal shock wave therapy was additionally treated with extracorporeal shock wave therapy after receiving conservative physical therapy. Both groups were treated three times a week over a four-week period. The visual analogue scale was used to evaluate pain in the knee joints of the subjects, and the Korean Western Ontario and McMaster Universities Osteoarthritis Index was used to evaluate the function of the subjects. [Results] The comparison of the visual analogue scale and Korean Western Ontario and McMaster Universities Osteoarthritis Index scores within each group before and after the treatment showed statistically significant declines in scores in both the conservative physical therapy group and extracorporeal shock wave therapy group. A group comparison after the treatment showed statistically significant differences in these scores in the extracorporeal shock wave therapy group and the conservative physical therapy group. [Conclusion] extracorporeal shock wave therapy may be a useful nonsurgical intervention for reducing the pain of patients with degenerative knee arthritis and improving these patients’ function. PMID:28356649

  11. Calculation of the magnetotransport for a spin-density-wave quantum critical theory in the presence of weak disorder

    Science.gov (United States)

    Freire, Hermann

    2017-06-01

    We compute the Hall angle and the magnetoresistance of the spin-fermion model, which is a successful phenomenological theory to describe the physics of the cuprates and iron-based superconductors within a wide range of doping regimes. We investigate both the role of the spin-fermion interaction that couples the large-momentum antiferromagnetic fluctuations to the so-called “hot-spots” at the Fermi surface and also of an effective higher-order composite operator in the theory. The latter operator provides a scattering mechanism such that the momentum transfer for the fermions close to the Fermi surface can be small. We also include weak disorder that couples to both the bosonic order-parameter field and the fermionic degrees of freedom. Since the quasiparticle excitations were shown in recent works to be destroyed at the “hot-spots” in the low-energy limit of the model, we employ the Mori-Zwanzig memory matrix approach that permits the evaluation of all transport coefficients without assuming well-defined Landau quasiparticles in the system. We then apply this transport theory to discuss universal metallic-state properties as a function of temperature and magnetic field of the cuprates from the perspective of their fermiology, which turn out to be in qualitative agreement with key experiments in those materials.

  12. Positrons vs electrons channeling in silicon crystal: energy levels, wave functions and quantum chaos manifestations

    Science.gov (United States)

    Shul'ga, N. F.; Syshchenko, V. V.; Tarnovsky, A. I.; Solovyev, I. I.; Isupov, A. Yu.

    2018-01-01

    The motion of fast electrons through the crystal during axial channeling could be regular and chaotic. The dynamical chaos in quantum systems manifests itself in both statistical properties of energy spectra and morphology of wave functions of the individual stationary states. In this report, we investigate the axial channeling of high and low energy electrons and positrons near [100] direction of a silicon crystal. This case is particularly interesting because of the fact that the chaotic motion domain occupies only a small part of the phase space for the channeling electrons whereas the motion of the channeling positrons is substantially chaotic for the almost all initial conditions. The energy levels of transverse motion, as well as the wave functions of the stationary states, have been computed numerically. The group theory methods had been used for classification of the computed eigenfunctions and identification of the non-degenerate and doubly degenerate energy levels. The channeling radiation spectrum for the low energy electrons has been also computed.

  13. Niels Bohr on the wave function and the classical/quantum divide

    Science.gov (United States)

    Zinkernagel, Henrik

    2016-02-01

    It is well known that Niels Bohr insisted on the necessity of classical concepts in the account of quantum phenomena. But there is little consensus concerning his reasons, and what he exactly meant by this. In this paper, I re-examine Bohr's interpretation of quantum mechanics, and argue that the necessity of the classical can be seen as part of his response to the measurement problem. More generally, I attempt to clarify Bohr's view on the classical/quantum divide, arguing that the relation between the two theories is that of mutual dependence. An important element in this clarification consists in distinguishing Bohr's idea of the wave function as symbolic from both a purely epistemic and an ontological interpretation. Together with new evidence concerning Bohr's conception of the wave function collapse, this sets his interpretation apart from both standard versions of the Copenhagen interpretation, and from some of the reconstructions of his view found in the literature. I conclude with a few remarks on how Bohr's ideas make much sense also when modern developments in quantum gravity and early universe cosmology are taken into account.

  14. Comparative analysis of absorbance calculations for integrated optical waveguide configurations by use of the ray optics model and the electromagnetic wave theory.

    Science.gov (United States)

    Mendes, S B; Saavedra, S S

    2000-02-01

    Focusing on the use of planar waveguides as platforms for highly sensitive attenuated total reflection spectroscopy of organic thin films, we extend the ray optics model to provide absorbance expressions for the case of dichroic layers immobilized on the waveguide surface. Straightforward expressions are derived for the limiting case of weakly absorbing, anisotropically oriented molecules in the waveguide-cladding region. The second major focus is on the accuracy of the ray optics model. This model assumes that the introduction of absorbing species, either in the bulk cladding or as an adlayer on the waveguide surface, only causes a small perturbation to the original waveguide-mode profile. We investigate the accuracy of this assumption and the conditions under which it is valid. A comparison to an exact calculation by use of the electromagnetic wave theory is implemented, and the discrepancy of the ray optics model is determined for various waveguide configurations. We find that in typical situations in which waveguide-absorbance measurements are used to study organic thin films (k(l)/n(l) calculations is only a few percent (2-3%).

  15. Gutzwiller wave function for finite systems: superconductivity in the Hubbard model.

    Science.gov (United States)

    Tomski, Andrzej; Kaczmarczyk, Jan

    2016-05-05

    We study the superconducting phase of the Hubbard model using the Gutzwiller variational wave function (GWF) and the recently proposed diagrammatic expansion technique (DE-GWF). The DE-GWF method works on the level of the full GWF and in the thermodynamic limit. Here, we consider a finite-size system to study the accuracy of the results as a function of the system size (which is practically unrestricted). We show that the finite-size scaling used, e.g. in the variational Monte Carlo method can lead to significant, uncontrolled errors. The presented research is the first step towards applying the DE-GWF method in studies of inhomogeneous situations, including systems with impurities, defects, inhomogeneous phases, or disorder.

  16. Retrieval of Green's functions of elastic waves from thermal fluctuations of fluid-solid systems.

    Science.gov (United States)

    Godin, Oleg A

    2009-04-01

    Fluctuation-dissipation and flow reversal theorems are used to study long-range correlation of thermal phonons in a stationary heterogeneous mechanical system comprised of arbitrary inhomogeneous fluid flow and anisotropic solid. At thermal equilibrium, with an appropriate choice of physical observables to characterize thermal fluctuations within the fluid and within the solid, the general integral expression for the two-point correlation function of the fluctuations reduces to a linear combination of deterministic Green's functions, which describe wave propagation in opposite directions between the two points. It is demonstrated that the cross-correlation of thermal noise contains as much information about the environment as can be obtained in active reciprocal transmission experiments with transceivers placed at the two points. These findings suggest a possible application of ambient noise cross-correlation to passive acoustic characterization of inhomogeneous flows in fluid-solid systems in laboratory and geophysical settings.

  17. Exploring Ce3+/Ce4+ cation ordering in reduced ceria nanoparticles using interionic-potential and density-functional calculations.

    Science.gov (United States)

    Migani, Annapaola; Neyman, Konstantin M; Illas, Francesc; Bromley, Stefan T

    2009-08-14

    The performance of atomistic calculations using interionic potentials has been examined in detail with respect to the structures and energetic stabilities of ten configurational isomers (i.e., distinct Ce3+/Ce4+ cationic orderings) of a low energy octahedral ceria nanoparticle Ce19O32. The outcome of these calculations is compared with the results of corresponding density-functional (DF) calculations employing local and gradient corrected functionals with an additional corrective onsite Coulombic interaction applied to the f-electrons (i.e., LDA+U and GGA+U, respectively). Strikingly similar relative energy ordering of the isomers and atomic scale structural trends (e.g., cation-cation distances) are obtained in both the DF and interionic-potential calculations. The surprisingly good agreement between the DF electronic structure calculations and the relatively simple classical potentials is not found to be due to a single dominant interaction type but is due to a sensitive balance between long range electrostatics and local bonding contributions to the energy. Considering the relatively high computational cost and technical difficulty involved in obtaining charge-localized electronic solutions for reduced ceria using DF calculations, the use of interionic potentials for rapid and reliable preselection of the most stable Ce3+/Ce4+ cationic orderings is of considerable benefit.

  18. Development of SCINFUL-CG code to calculate response functions of scintillators in various shapes used for neutron measurement

    Energy Technology Data Exchange (ETDEWEB)

    Endo, Akira; Kim, Eunjoo; Yamaguchi, Yasuhiro [Japan Atomic Energy Research Inst., Tokai, Ibaraki (Japan). Tokai Research Establishment

    2001-10-01

    A Monte Carlo code SCINFUL has been utilized for calculating response functions of organic scintillators for high-energy neutron spectroscopy. However, the applicability of SCINFUL is limited to the calculations for cylindrical NE213 and NE110 scintillators. In the present study, SCINFUL-CG was developed by introducing a geometry specifying function and high-energy neutron cross section data into SCINFUL. The geometry package MARS-CG, the extended version of the CG (Combinatorial Geometry), was programmed into SCINFUL-CG to express various geometries of detectors. Neutron spectra in the regions specified by the CG can be evaluated by the track length estimator. The cross section data of silicon, oxygen and aluminum for neutron transport calculation were incorporated up to 100 MeV using the data of LA150 library. Validity of SCINFUL-CG was examined by comparing calculated results with those by SCINFUL and MCNP and experimental data measured using high-energy neutron fields. SCINFUL-CG can be used for the calculations of the response functions and neutron spectra in the organic scintillators in various shapes. The computer code will be applicable to the designs of high-energy neutron spectrometers and neutron monitors using the organic scintillators. The present report describes the new features of SCINFUL-CG and explains how to use the code. (author)

  19. A third-generation density-functional-theory-based method for calculating canonical molecular orbitals of large molecules.

    Science.gov (United States)

    Hirano, Toshiyuki; Sato, Fumitoshi

    2014-07-28

    We used grid-free modified Cholesky decomposition (CD) to develop a density-functional-theory (DFT)-based method for calculating the canonical molecular orbitals (CMOs) of large molecules. Our method can be used to calculate standard CMOs, analytically compute exchange-correlation terms, and maximise the capacity of next-generation supercomputers. Cholesky vectors were first analytically downscaled using low-rank pivoted CD and CD with adaptive metric (CDAM). The obtained Cholesky vectors were distributed and stored on each computer node in a parallel computer, and the Coulomb, Fock exchange, and pure exchange-correlation terms were calculated by multiplying the Cholesky vectors without evaluating molecular integrals in self-consistent field iterations. Our method enables DFT and massively distributed memory parallel computers to be used in order to very efficiently calculate the CMOs of large molecules.

  20. Computation of Green's Function of 3-D Radiative Transport Equations for Non-isotropic Scattering of P and Unpolarized S Waves

    Science.gov (United States)

    Margerin, Ludovic

    2017-11-01

    In this work, I propose to model the propagation of high-frequency seismic waves in the heterogeneous Earth by means of a coupled system of radiative transfer equations for P and S waves. The model describes the propagation of both coherent and diffuse waves in a statistically isotropic heterogeneous medium and takes into account key phenomena such as scattering conversions between propagation modes, scattering anisotropy and absorption. The main limitation of the approach lies in the neglect of the shear wave polarization information. The canonical case of a medium with uniform scattering and absorption properties is studied in details. Using an adjoint formalism, Green's functions (isotropic point source solutions) of the transport equation are shown to obey a reciprocity relation relating the P energy density radiated by an S source to the S energy density radiated by a P source. A spectral method of calculation of the Green's function is presented. Application of Fourier, Hankel and Legendre transforms to time, space and angular variables, respectively, turns the equation of transport into a numerically tractable penta-diagonal linear system of equations. The implementation of the spectral method is discussed in details and validated through one-to-one comparisons with Monte Carlo simulations. Numerical experiments in different propagation regimes illustrate that the ratio between the correlation length of heterogeneities and the incident wavelength plays a key role in the rate of stabilization of the P-to- S energy ratio in the coda. The results suggest that the rapid stabilization of energy ratios observed in the seismic coda is a signature of the broadband nature of crustal heterogeneities. The impact of the texture of the medium on both pulse broadening and generation of converted S wave arrivals by explosion sources is illustrated. The numerical study indicates that smooth media enhance the visibility of ballistic-like S arrivals from P sources.

  1. Computation of Green's Function of 3-D Radiative Transport Equations for Non-isotropic Scattering of P and Unpolarized S Waves

    Science.gov (United States)

    Margerin, Ludovic

    2017-07-01

    In this work, I propose to model the propagation of high-frequency seismic waves in the heterogeneous Earth by means of a coupled system of radiative transfer equations for P and S waves. The model describes the propagation of both coherent and diffuse waves in a statistically isotropic heterogeneous medium and takes into account key phenomena such as scattering conversions between propagation modes, scattering anisotropy and absorption. The main limitation of the approach lies in the neglect of the shear wave polarization information. The canonical case of a medium with uniform scattering and absorption properties is studied in details. Using an adjoint formalism, Green's functions (isotropic point source solutions) of the transport equation are shown to obey a reciprocity relation relating the P energy density radiated by an S source to the S energy density radiated by a P source. A spectral method of calculation of the Green's function is presented. Application of Fourier, Hankel and Legendre transforms to time, space and angular variables, respectively, turns the equation of transport into a numerically tractable penta-diagonal linear system of equations. The implementation of the spectral method is discussed in details and validated through one-to-one comparisons with Monte Carlo simulations. Numerical experiments in different propagation regimes illustrate that the ratio between the correlation length of heterogeneities and the incident wavelength plays a key role in the rate of stabilization of the P-to-S energy ratio in the coda. The results suggest that the rapid stabilization of energy ratios observed in the seismic coda is a signature of the broadband nature of crustal heterogeneities. The impact of the texture of the medium on both pulse broadening and generation of converted S wave arrivals by explosion sources is illustrated. The numerical study indicates that smooth media enhance the visibility of ballistic-like S arrivals from P sources.

  2. Nature and strength of bonding in a crystal of semiconducting nanotubes: van der Waals density functional calculations and analytical results

    DEFF Research Database (Denmark)

    Kleis, Jesper; Schröder, Elsebeth; Hyldgaard, Per

    2008-01-01

    The dispersive interaction between nanotubes is investigated through ab initio theory calculations and in an analytical approximation. A van der Waals density functional (vdW-DF) [M. Dion et al., Phys. Rev. Lett. 92, 246401 (2004)] is used to determine and compare the binding of a pair of nanotubes...

  3. The Influence of Graphic Calculators on Secondary School Pupils' Ways of Thinking about the Topic "Positivity and Negativity of Functions"

    Science.gov (United States)

    Abu-Naja, Muhammad

    2008-01-01

    Our research project examined the effects of graphic calculators amongst ninth grade pupils from Arab society in the Negev area in Israel. The goal of this research was to discover and characterise the ways of thinking in this population about the concept of positivity and negativity of functions. To perform this investigation we compared two…

  4. The Effects of the Use of Microsoft Math Tool (Graphical Calculator) Instruction on Students' Performance in Linear Functions

    Science.gov (United States)

    Kissi, Philip Siaw; Opoku, Gyabaah; Boateng, Sampson Kwadwo

    2016-01-01

    The aim of the study was to investigate the effect of Microsoft Math Tool (graphical calculator) on students' achievement in the linear function. The study employed Quasi-experimental research design (Pre-test Post-test two group designs). A total of ninety-eight (98) students were selected for the study from two different Senior High Schools…

  5. Does Early Algebraic Reasoning Differ as a Function of Students' Difficulty with Calculations versus Word Problems?

    Science.gov (United States)

    Powell, Sarah R.; Fuchs, Lynn S.

    2014-01-01

    According to national mathematics standards, algebra instruction should begin at kindergarten and continue through elementary school. Most often, teachers address algebra in the elementary grades with problems related to solving equations or understanding functions. With 789 second-grade students, we administered: (1) measures of calculations and…

  6. Shock wave equation of state of powder material

    NARCIS (Netherlands)

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

    1994-01-01

    A model is proposed to predict the following quantities for powder materials compacted by shock waves: the pressure, the specific volume, the internal energy behind the shock wave, and the shock-wave velocity U-s. They are calculated as a function of flyerplate velocity u(p) and initial powder

  7. Electronic transport properties of fullerene functionalized carbon nanotubes: Ab initio and tight-binding calculations

    DEFF Research Database (Denmark)

    Fürst, Joachim Alexander; Hashemi, J.; Markussen, Troels

    2009-01-01

    techniques and tight-binding calculations to illustrate these materials' transmission properties and give physical arguments to interpret the numerical results. Specifically, above the Fermi energy we find a strong reduction in electron transmission due to localized states in certain regions of the structure...

  8. Scaling tests of a new algorithm for DFT hybrid-functional calculations on Trinity Haswell

    Energy Technology Data Exchange (ETDEWEB)

    Wright, Alan F. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Modine, Normand A. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2017-09-01

    We show scaling results for materials of interest in Sandia Radiation-Effects and High-Energy-Density-Physics Mission Areas. Each timing is from a self-consistent calculation for bulk material. Two timings are given: (1) walltime for the construction of the CR exchange operator (Exchange-Operator) and (2) walltime for everything else (non-Exchange-Operator).

  9. Finite Element approach for Density Functional Theory calculations on locally refined meshes

    Energy Technology Data Exchange (ETDEWEB)

    Fattebert, J; Hornung, R D; Wissink, A M

    2007-02-23

    We present a quadratic Finite Element approach to discretize the Kohn-Sham equations on structured non-uniform meshes. A multigrid FAC preconditioner is proposed to iteratively solve the equations by an accelerated steepest descent scheme. The method was implemented using SAMRAI, a parallel software infrastructure for general AMR applications. Examples of applications to small nanoclusters calculations are presented.

  10. Finite Elements approach for Density Functional Theory calculations on locally refined meshes

    Energy Technology Data Exchange (ETDEWEB)

    Fattebert, J; Hornung, R D; Wissink, A M

    2006-03-27

    We present a quadratic Finite Elements approach to discretize the Kohn-Sham equations on structured non-uniform meshes. A multigrid FAC preconditioner is proposed to iteratively solve the equations by an accelerated steepest descent scheme. The method was implemented using SAMRAI, a parallel software infrastructure for general AMR applications. Examples of applications to small nanoclusters calculations are presented.

  11. Electron transport in a Pt-CO-Pt nanocontact: Density functional theory calculations

    DEFF Research Database (Denmark)

    Strange, Mikkel; Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel

    2006-01-01

    We have performed first-principles calculations for the mechanic and electric properties of pure Pt nanocontacts and a Pt contact with a single CO molecule adsorbed. For the pure Pt contacts we see a clear difference between point contacts and short chains in good agreement with experiments. We...

  12. Spectroscopic investigations of 2,5-Difluoronitrobenzene using Hartree-Fock (HF) and density functional theory (DFT) calculations

    Science.gov (United States)

    Saravanan, S. P.; Sankar, A.; Parimala, K.

    2017-01-01

    The complete structural and vibrational analysis of the 2,5-Difluoronitrobenzene (DNB) was carried out by Hartree-Fock (HF) and density functional theory (DFT) method (B3LYP) with 6-311++G (d,p) basis set. The fundamental vibrations are assigned on the basis of the potential energy distribution (PED) of the vibrational modes calculated with scaled quantum mechanics (SQM) method. Using the time-dependent density functional theory (TD-DFT) method, electronic absorption spectra of the title compound have been predicted and a good agreement with the experimental ones is determined. 13C and 1H NMR spectra were recorded and chemical shifts of the molecule were calculated using the gauge independent atomic orbital (GIAO) method. The hyperconjugative interaction energy (E(2)) and electron densities of donor (i) and acceptor (j) bonds were calculated using natural bond orbital (NBO) analysis. In addition, molecular electrostatic potential (MEP) and atomic charges were calculated using B3LYP/6-311++G (d,p) level of theory. Moreover, thermodynamic properties (heat capacities, entropy, enthalpy and Gibb's free energy) of the title compound at different temperatures were calculated.

  13. Ab Initio Geometry and Bright Excitation of Carotenoids: Quantum Monte Carlo and Many Body Green's Function Theory Calculations on Peridinin.

    Science.gov (United States)

    Coccia, Emanuele; Varsano, Daniele; Guidoni, Leonardo

    2014-02-11

    In this letter, we report the singlet ground state structure of the full carotenoid peridinin by means of variational Monte Carlo (VMC) calculations. The VMC relaxed geometry has an average bond length alternation of 0.1165(10) Å, larger than the values obtained by DFT (PBE, B3LYP, and CAM-B3LYP) and shorter than that calculated at the Hartree-Fock (HF) level. TDDFT and EOM-CCSD calculations on a reduced peridinin model confirm the HOMO-LUMO major contribution of the Bu(+)-like (S2) bright excited state. Many Body Green's Function Theory (MBGFT) calculations of the vertical excitation energy of the Bu(+)-like state for the VMC structure (VMC/MBGFT) provide an excitation energy of 2.62 eV, in agreement with experimental results in n-hexane (2.72 eV). The dependence of the excitation energy on the bond length alternation in the MBGFT and TDDFT calculations with different functionals is discussed.

  14. Investigation of the H reflexes, F waves and sympathetic skin response with electromyography (EMG) in patients with stroke and the determination of the relationship with functional capacity.

    Science.gov (United States)

    Çakır, Tuncay; Evcik, Fatma Deniz; Subaşı, Volkan; Demirdal, Ümit Seçil; Kavuncu, Vural

    2015-09-01

    The purpose of the study was to evaluate the relationship between sympathetic skin responses (SSR), electrodiagnostic reflex activities (F wave, H reflex), and functional capacity in post-stroke patients. The study comprised 40 hemiplegia patients (mean age 57.8 ± 10.9 years) and 40 healthy volunteers (mean age 557 ± 85 years). In electrophysiological studies, SSR, F wave and H reflex were evaluated and for the functional capacities of patients, FIM scores and Brunnstrom stages were calculated. There was no statistical significant difference between SSR latency and amplitude in the hemiplegic and non-hemiplegic extremities of patients (p > 0.05). SSR latency values of patients were higher than those of controls (p < 0.05). Amplitude values of paretic arms were significantly lower than the control group extremities (p < 0.05). There was a significant correlation between SSR amplitude values and FIM scores. A significant increase in H max/M max amplitude rate was detected in the affected side (p < 0.05) and F-wave mean latency values of the affected side were found to be significantly lower in the control group (p < 0.05).

  15. Orbital-free density functional theory implementation with the projector augmented-wave method

    Energy Technology Data Exchange (ETDEWEB)

    Lehtomäki, Jouko; Makkonen, Ilja; Harju, Ari; Lopez-Acevedo, Olga, E-mail: olga.lopez.acevedo@aalto.fi [COMP Centre of Excellence, Department of Applied Physics, Aalto University, P.O. Box 11100, 00076 Aalto (Finland); Caro, Miguel A. [COMP Centre of Excellence, Department of Applied Physics, Aalto University, P.O. Box 11100, 00076 Aalto (Finland); Department of Electrical Engineering and Automation, Aalto University, Espoo (Finland)

    2014-12-21

    We present a computational scheme for orbital-free density functional theory (OFDFT) that simultaneously provides access to all-electron values and preserves the OFDFT linear scaling as a function of the system size. Using the projector augmented-wave method (PAW) in combination with real-space methods, we overcome some obstacles faced by other available implementation schemes. Specifically, the advantages of using the PAW method are twofold. First, PAW reproduces all-electron values offering freedom in adjusting the convergence parameters and the atomic setups allow tuning the numerical accuracy per element. Second, PAW can provide a solution to some of the convergence problems exhibited in other OFDFT implementations based on Kohn-Sham (KS) codes. Using PAW and real-space methods, our orbital-free results agree with the reference all-electron values with a mean absolute error of 10 meV and the number of iterations required by the self-consistent cycle is comparable to the KS method. The comparison of all-electron and pseudopotential bulk modulus and lattice constant reveal an enormous difference, demonstrating that in order to assess the performance of OFDFT functionals it is necessary to use implementations that obtain all-electron values. The proposed combination of methods is the most promising route currently available. We finally show that a parametrized kinetic energy functional can give lattice constants and bulk moduli comparable in accuracy to those obtained by the KS PBE method, exemplified with the case of diamond.

  16. Grand canonical ensemble, multi-particle wave functions and scattering data

    CERN Document Server

    Bruckmann, Falk; Kloiber, Thomas; Sulejmanpasic, Tin

    2015-01-01

    We show that information about scattering data of a quantum field theory can be obtained from studying the system at finite density and low temperatures. In particular we consider models formulated on the lattice which can be exactly dualized to theories of conserved charge fluxes on lattice links. Apart from eliminating the complex action problem at nonzero chemical potential mu, these dualizations allow for a particle world line interpretation of the dual fluxes from which one can extract data about the 2-particle wave function. As an example we perform dual Monte Carlo simulations of the 2-dimensional O(3) model at nonzero mu and finite volume, whose non-perturbative spectrum consists of a massive triplet of particles. At nonzero mu particles are induced in the system, which at sufficiently low temperature give rise to sectors of fixed particle number. We show that the scattering phase shifts can be obtained either from the critical chemical potential values separating the sectors or directly from the wave...

  17. Simplified calculation of dipole energy transport in a multilayer stack using dyadic Green's functions.

    Science.gov (United States)

    Celebi, K; Heidel, T D; Baldo, M A

    2007-02-19

    We extend the model of Chance, Prock and Silbey [1] and analytically determine the Poynting vector in the direction perpendicular to the plane of a multilayer organic device. The result is used to predict the spatial profile of Förster energy transfer, the radiative output of an organic light emitting device, and to calculate the efficiency of surface plasmon polariton-mediated energy transfer across a thin silver film.

  18. Hybrid functional calculations of potential hydrogen storage material: Complex dimagnesium iron hydride

    KAUST Repository

    Ul Haq, Bakhtiar

    2014-06-01

    By employing the state of art first principles approaches, comprehensive investigations of a very promising hydrogen storage material, Mg 2FeH6 hydride, is presented. To expose its hydrogen storage capabilities, detailed structural, elastic, electronic, optical and dielectric aspects have been deeply analysed. The electronic band structure calculations demonstrate that Mg2FeH6 is semiconducting material. The obtained results of the optical bandgap (4.19 eV) also indicate that it is a transparent material for ultraviolet light, thus demonstrating its potential for optoelectronics application. The calculated elastic properties reveal that Mg2FeH6 is highly stiff and stable hydride. Finally, the calculated hydrogen (H2) storage capacity (5.47 wt.%) within a reasonable formation energy of -78 kJ mol-1, at room temperature, can be easily achievable, thus making Mg2FeH6 as potential material for practical H2 storage applications. Copyright © 2014, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.

  19. Atomic scale images of acceptors in III-V semiconductors. Band bending, tunneling paths and wave functions

    Energy Technology Data Exchange (ETDEWEB)

    Loth, S.

    2007-10-26

    This thesis reports measurements of single dopant atoms in III-V semiconductors with low temperature Scanning Tunneling Microscopy (STM) and Scanning Tunneling Spectroscopy (STS). It investigates the anisotropic spatial distribution of acceptor induced tunneling processes at the {l_brace}110{r_brace} cleavage planes. Two different tunneling processes are identified: conventional imaging of the squared acceptor wave function and resonant tunneling at the charged acceptor. A thorough analysis of the tip induced space charge layers identifies characteristic bias windows for each tunnel process. The symmetry of the host crystal's band structure determines the spatial distribution of the tunneling paths for both processes. Symmetry reducing effects at the surface are responsible for a pronounced asymmetry of the acceptor contrasts along the principal [001] axis. Uniaxial strain fields due to surface relaxation and spin orbit interaction of the tip induced electric field are discussed on the basis of band structure calculations. High-resolution STS studies of acceptor atoms in an operating p-i-n diode confirm that an electric field indeed changes the acceptor contrasts. In conclusion, the anisotropic contrasts of acceptors are created by the host crystal's band structure and concomitant symmetry reduction effects at the surface. (orig.)

  20. CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES Electronic Transport Calculations Using Maximally-Localized Wannier Functions

    Science.gov (United States)

    Wang, Neng-Ping

    2011-01-01

    I present a method to calculate the ballistic transport properties of atomic-scale structures under bias. The electronic structure of the system is calculated using the Kohn-Sham scheme of density functional theory (DFT). The DFT eigenvectors are then transformed into a set of maximally localized Wannier functions (MLWFs) [N. Marzari and D. Vanderbilt, Phys. Rev. B 56 (1997) 12847]. The MLWFs are used as a minimal basis set to obtain the Hamitonian matrices of the scattering region and the adjacent leads, which are needed for transport calculation using the nonequilibrium Green's function formalism. The coupling of the scattering region to the semi-infinite leads is described by the self-energies of the leads. Using the nonequilibrium Green's function method, one calculates self-consistently the charge distribution of the system under bias and evaluates the transmission and current through the system. To solve the Poisson equation within the scheme of MLWFs I introduce a computationally efficient method. The method is applied to a molecular hydrogen contact in two transition metal monatomic wires (Cu and Pt). It is found that for Pt the I-V characteristics is approximately linear dependence, however, for Cu the I-V characteristics manifests a linear dependence at low bias voltages and exhibits apparent nonlinearity at higher bias voltages. I have also calculated the transmission in the zero bias voltage limit for a single CO molecule adsorbed on Cu and Pt monatomic wires. While a chemical scissor effect occurs for the Cu monatomic wire with an adsorbed CO molecule, it is absent for the Pt monatomic wire due to the contribution of d-orbitals at the Fermi energy.