**Computer Physics Communications**

### 3454 datasets for Computer Physics Communications

Contributors: D. Schick, A. Bojahr, M. Herzog, R. Shayduk, C. von Korff Schmising, M. Bargheer

Date: 2019-12-09

... This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract The udkm1Dsim toolbox is a collection of matlab (MathWorks Inc.) classes and routines to simulate the structural dynamics and the according X-ray diffraction response in one-dimensional crystalline sample structures upon an arbitrary time-dependent external stimulus, e.g. an ultrashort laser pulse. The toolbox provides the capabilities to define arbitrary layered structures on the atomic level including a rich database of corresponding element-specific physical properties. The excitation of ultrafast dynamics is represented by an -temperature model which is commonly applied for ultrafast optical excitations. Structural dynamics due to thermal stress are calculated by a linear-chain model of masses and springs. The resulting X-ray diffraction response is computed by dynamical X-ray theory. The udkm1Dsim toolbox is highly modular and allows for introducing user-defined results at any step in the simulation procedure. Title of program: dkm1Dsim Catalogue Id: AERH_v1_0 Nature of problem Simulate the lattice dynamics of 1D crystalline sample structures due to an ultrafast excitation including thermal transport and compute the corresponding transient X-ray diffraction pattern. Versions of this program held in the CPC repository in Mendeley Data AERH_v1_0; dkm1Dsim; 10.1016/j.cpc.2013.10.009

Files:

Contributors: V. Riccardo, G.G.M. Coppa, G. Lapenta

Date: 2019-12-05

... Abstract Spices1 (Smart Particle In Cell ElectroStatic 1D) simulates 1D plasmas governed by the Vlasov equation. A linear Fokker—Planck operator can be used to represent collisions between plasma species and a given background. The electrostatic approximation is used and no magnetic field is present. Spices1 uses computational particles with internal degrees of freedom (smart particles) to represent better the evolution of the many physical particles allocated to one single computational particle, emp... Title of program: SPICES1 Catalogue Id: ADIQ_v1_0 Nature of problem The computer code simulates electrostatic processes in plasmas using a kinetic model based on the Vlasov equation and on the Fokker-Planck approximation. One-dimensional problems are considered with either open or periodic boundary conditions. Versions of this program held in the CPC repository in Mendeley Data ADIQ_v1_0; SPICES1; 10.1016/S0010-4655(98)00075-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

Files:

Contributors: C.T.K. Kuo, T.W. Cadman, R.J. Arsenault

Date: 2019-12-05

... Title of program: SRNG Catalogue Id: ACIE_v1_0 Nature of problem An algorithm to generate a subset of random integers from a larger set of integers has been developed to minimize both the computing time and the memory space. The algorithm deals with the whole array at the same time, generates a subset of random integers for a given percentage of the range, and the generated subset of random integers is obtained as sequentially increasing numbers. Such random integers are used to specify thepositions of randomly dispersed impurity atoms or solute atoms in many ... Versions of this program held in the CPC repository in Mendeley Data ACIE_v1_0; SRNG; 10.1016/0010-4655(76)90065-5 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

Files:

Contributors: K.A. Berrington, P.G. Burke, M. Le Dourneuf, W.D. Robb, K.T. Taylor, Vo Ky Lan

Date: 2019-12-05

... Title of program: A NEW VERSION OF RMATRX STG2 Catalogue Id: AAHG_v1_0 Nature of problem This program reads the radial integrals stored on a magnetic tape or disc file by A NEW VERSION of RMATRX STG1. It then calculates the hamiltonian matrix elements, the asymptotic potential coefficients, and the dipole length and velocity matrix elements from a given initial state to the final state specified by L,S and the channel quantum numbers. These quantities are stored on a magnetic tape or disc file for use by A NEW VERSION of RMATRX STG3. Versions of this program held in the CPC repository in Mendeley Data AAHG_v1_0; A NEW VERSION OF RMATRX STG2; 10.1016/0010-4655(78)90004-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

Files:

Contributors: Axel Arnold, Christian Holm

Date: 2019-12-05

... Abstract We present a new method to accurately calculate the electrostatic energy and forces on charges being distributed in a two-dimensional periodic array of finite thickness. It is not based on an Ewald summation method and as such does not require any fine-tuning of an Ewald parameter for convergence. We transform the Coulomb sum via a convergence factor into a series of fast decaying functions which can be easily evaluated. Rigorous error bounds for the energies and the forces are derived and nu... Title of program: MMM2D Catalogue Id: ADQM_v1_0 Nature of problem Fast computation of the Coulomb sum in slab geometries. Useful for Molecular Dynamics or Monte Carlo simulations of surfaces or membranes involving charges. Versions of this program held in the CPC repository in Mendeley Data ADQM_v1_0; MMM2D; 10.1016/S0010-4655(02)00586-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

Files:

Contributors: Jaromir Tosiek

Date: 2019-12-05

... Abstract The computer program ‘Fecom.nb’ implementing the Fedosov ∗-product in Darboux coordinates is presented. It has been written in Mathematica 6.0 but it can be easily modified to be run in some earlier version of Mathematica. To optimize computations elements of the Weyl algebra are treated as polynomials. Several procedures which order the terms are included. Title of program: Fecom.nb Catalogue Id: AEBU_v1_0 Nature of problem Computing the *-product of the Weyl type in the Fedosov formalism in a Darboux chart. Versions of this program held in the CPC repository in Mendeley Data AEBU_v1_0; Fecom.nb; 10.1016/j.cpc.2008.07.009 AEBU_v2_0; Fecom.nb; 10.1016/j.cpc.2009.10.022 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

Files:

Contributors: Ph. Lambin, J.-P. Vigneron, A.A. Lucas

Date: 2019-12-05

... Abstract In recent years, high-resolution electron-energy-loss spectroscopy (EELS) has been successfully applied to the study of vibrational properties of surfaces and interfaces of materials having a layered structure. At the same time the theory of long-wavelength electromagnetic properties of surfaces and interfaces and their role in the inelastic scattering processes of electrons at the surface has also developed to a point where detailed quantitative comparisons between experimental and theoretic... Title of program: HREELS of multilayers Catalogue Id: ABTI_v1_0 Nature of problem The computer program allows to calculate the electron-energy-loss spectrum of an arbitrary plane-stratified medium for low-energy electrons specularly reflected at the surface of the target. A dielectric approximation is used to characterize the response of the target material to the long-ranged coulomb field of the impinging electrons. Periodic superlattices can be considered as well as any arbitrary stacking of layers onto a thick substrate. In the later case, the substrate is allowed to be a ... Versions of this program held in the CPC repository in Mendeley Data ABTI_v1_0; HREELS of multilayers; 10.1016/0010-4655(90)90034-X This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

Files:

Contributors: D.S.F. Crothers, M. McCartney

Date: 2019-12-05

... Abstract A program is presented which calculates total and differential cross-sections for the ionisation of hydrogen-like targets by the impact of fully stripped ions. Any one of four theoretical descriptions can be used, namely, (i) the first Born approximation, (ii) the distorted wave born approximation, (iii) the continuum distorted wave approximation, or (iv) the continuum distorted wave eikonal initial state approximation. Title of program: ION Catalogue Id: ACJT_v1_0 Nature of problem ION calculates total and differential cross sections for the ionization of hydrogen-like atoms by the impact of multi-charged fully-stripped ions. Versions of this program held in the CPC repository in Mendeley Data ACJT_v1_0; ION; 10.1016/0010-4655(92)90155-R ACJT_v2_0; LMD; 10.1016/S0010-4655(98)00019-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

Files:

Contributors: Evgeny Z. Liverts, Nir Barnea

Date: 2019-12-05

... Abstract A simple Mathematica (versions 7–9) code for computing S -state energies and wave functions of three-particles systems is presented. The relevant systems include two-electron atoms, molecular electronic ions and mesomolecular exotic species. In addition to the bound S -states the code enables one to compute the positions and widths of the lowest resonance, quasi-bound, states. The elegant technique derived from the classical papers of Pekeris is applied. The basis functions are composed o... Title of program: ThreeBSCbSSR Catalogue Id: AEPU_v1_0 Nature of problem The Schrödinger equation for three-body system has not been solved analytically. Approximate methods must be applied in order to obtain the wave functions or other physical attributes from quantum mechanical calculations. Versions of this program held in the CPC repository in Mendeley Data AEPU_v1_0; ThreeBSCbSSR; 10.1016/j.cpc.2013.06.013 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)

Files:

Contributors: Henryk Czyż, Sergiy Ivashyn

Date: 2019-12-05

... Abstract We present the EKHARA Monte Carlo event generator of reactions e ^+ e^- →e^+ e^- π^0and e^+ e^- →e^+ e^- π^+ π ^- . The newly added channel (e^+ e^- →e ^+ e^- π^0 ) is important for γ ^* γ^*physics and can be used for the pion transition form factor studies at meson factories. Title of program: EKHARA Catalogue Id: AEIO_v1_0 Nature of problem The first version of EKHARA [1,2] was developed to simulate a background for the pion form factor measurement at meson factories coming from the process e + e - → e + e - π + π - . The newly added channel, e + e - → e + e - π 0 , will help in the pion transition from factor studies at meson factories [3]. Versions of this program held in the CPC repository in Mendeley Data AEIO_v1_0; EKHARA; 10.1016/j.cpc.2011.01.029 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

Files: