cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/n3g8mwj5tm.1
title: JJGEN: A flexible program for generating lists of jj-coupled configuration state functions

description: Abstract The success of large scale relativistic multiconfiguration Dirac–Hartree–Fock calculations for atomic systems rely on judiciously chosen configuration expansions. Dependent on the atomic system as well as on the studied properties, various correlation effects need to be considered. Based on the active set approach, this program allows the user to generate general lists of jj-coupled configuration state functions to be used as input to the grasp2K multiconfiguration Dirac–Hartree–Fock package ... Title of program: JJGEN Catalogue Id: ADZG_v1_0 Nature of problem Generation of lists of jj-coupled configuration state functions to describe different electron correlation effects in many-electron atoms. Versions of this program held in the CPC repository in Mendeley Data ADZG_v1_0; JJGEN; 10.1016/j.cpc.2007.05.013 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/ntfpn5t4ys.1
title: Program in C for studying characteristic properties of two-body interactions in the framework of spectral distribution theory

description: Abstract We present a program in C that employs spectral distribution theory for studies of characteristic properties of a many-particle quantum-mechanical system and the underlying few-body interaction. In particular, the program focuses on two-body nuclear interactions given in a J T -coupled harmonic oscillator basis and calculates correlation coefficients, a measure of similarity of any two interactions, as well as Hilbert–Schmidt norms specifying interaction strengths. An important feature of ... Title of program: sdt Catalogue Id: AEQG_v1_0 Nature of problem The program calculates second-order energy moments, such as variances and correlation coefficients, widely used as measures of the overall strength of an interaction and its similarity to other interactions. It allows for studies of the physical properties of various interactions and their effect on many-particle systems. Versions of this program held in the CPC repository in Mendeley Data AEQG_v1_0; sdt; 10.1016/j.cpc.2013.08.007 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/srcxvhnrdm.1
title: An accelerated algorithm for full band electron–phonon scattering rate computation

description: Abstract Computing scattering rates of electrons and phonons stands at the core of studies of electron transport properties. In the high field regime, the interactions between all electron bands with all phonon bands need to be considered. This full band interaction implies a huge computational burden in calculating scattering rates. In this study, a new accelerated algorithm is presented for this task, which speeds up the computation by two orders of magnitude (100 times) and dramatically simplifies ... Title of program: Scattering_band_by_band Catalogue Id: AEUH_v1_0 Nature of problem Electron-phonon scattering is a fundamental problem in studying electron transport in condensed matters. There are situations where the scattering rates need to be updated frequently during a simulation, e.g. when hot phonon effects are considered. The speed of scattering calculation is very important in such cases. Versions of this program held in the CPC repository in Mendeley Data AEUH_v1_0; Scattering_band_by_band; 10.1016/j.cpc.2014.08.009 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/vgtznrm8r2.1
title: HRMC_2.0: Hybrid Reverse Monte Carlo method with silicon, carbon and germanium potentials

description: Abstract The Hybrid Reverse Monte Carlo (HRMC) code models the atomic structure of materials via the use of a combination of constraints including experimental diffraction data and an empirical energy potential. In this version update, germanium potential parameters are introduced and constraints based on the coordination, average coordination and the total bond angle distribution are implemented. Other additional changes include a constraint on three member ring formation, a constraint on porosity an... Title of program: HRMC version 2.0 Catalogue Id: AEAO_v2_0 Nature of problem Atomic modelling using a combination of empirical potentials, fits to experimental data and other chemically or physically motivated constraints. Versions of this program held in the CPC repository in Mendeley Data AEAO_v1_0; HRMC version 1.0; 10.1016/j.cpc.2007.12.007 AEAO_v1_1; HRMC version 1.1; 10.1016/j.cpc.2010.10.023 AEAO_v2_0; HRMC version 2.0; 10.1016/j.cpc.2013.03.004 AEAO_v2_1; HRMC version 2.1; 10.1016/j.cpc.2014.02.025 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/w7xg86dwff.1
title: A new program for calculating matrix elements in atomic structure

description: Abstract The solution of many problems concerning the electronic structure of atoms requires the evaluation of the matrix elements of the Hamiltonian operator, including the electrostatic interaction. These matrix elements may be expressed as weighted sums of radial integrals. The program we describe in this paper evaluates the coefficients of the Slater integrals and, if these are given, computes all the matrix elements for a given set of configurations. This program has nearly the same purposes as H... Title of program: COEFANG1 Catalogue Id: ACBF_v1_0 Nature of problem To solve some problems concerning the electronic structure of atoms, one needs to evaluate the matrix elements of the Hamiltonian, including the electrostatic interaction, with respect to a basis set of configuration wave functions. These matrix elements may be expressed as weighted sums of radial Slater integrals. For a given set of configurations, the program defines which wave functions must be included in the basis set, computes all the arising coefficients of the radial integrals and, if th ... Versions of this program held in the CPC repository in Mendeley Data ACBF_v1_0; COEFANG1; 10.1016/0010-4655(91)90011-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/w96dhbt3fy.1
title: GPELab, a Matlab toolbox to solve Gross–Pitaevskii equations I: Computation of stationary solutions

description: Abstract This paper presents GPELab (Gross–Pitaevskii Equation Laboratory), an advanced easy-to-use and flexible Matlab toolbox for numerically simulating many complex physics situations related to Bose–Einstein condensation. The model equation that GPELab solves is the Gross–Pitaevskii equation. The aim of this first part is to present the physical problems and the robust and accurate numerical schemes that are implemented for computing stationary solutions, to show a few computational examples and t... Title of program: GPELab Catalogue Id: AETU_v1_0 Nature of problem Computing stationary solutions for a class of systems (multi-components) of Gross-Pitaevskii equations in 1d, 2d and 3d. This program is particularly well designed for the computation of ground states of Bose-Einstein condensates as well as dynamics. Versions of this program held in the CPC repository in Mendeley Data AETU_v1_0; GPELab; 10.1016/j.cpc.2014.06.026 AETU_v2_0; GPELab; 10.1016/j.cpc.2015.03.012 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/37vgvzgr2w.1
title: POLRAD 2.0. FORTRAN code for the radiative corrections calculation to deep inelastic scattering of polarized particles

description: Abstract The FORTRAN code POLRAD 2.0 for radiative correction calculation in inclusive and semi-inclusive deep inelastic scattering of polarized leptons by polarized nucleons and nuclei is described. Its theoretical basis, structure and algorithms are discussed in detail. Title of program: POLRAD v. 2.0 Catalogue Id: ADGH_v1_0 Nature of problem First and higher order QED and electroweak radiative corrections to the inclusive and semi-inclusive polarized deep inelastic scattering; experimental data processing. Versions of this program held in the CPC repository in Mendeley Data ADGH_v1_0; POLRAD v. 2.0; 10.1016/S0010-4655(97)00062-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/3zr6wgjs6m.1
title: GRADSPMHD: A parallel MHD code based on the SPH formalism

description: Abstract We present GRADSPMHD, a completely Lagrangian parallel magnetohydrodynamics code based on the SPH formalism. The implementation of the equations of SPMHD in the “GRAD-h” formalism assembles known results, including the derivation of the discretized MHD equations from a variational principle, the inclusion of time-dependent artificial viscosity, resistivity and conductivity terms, as well as the inclusion of a mixed hyperbolic/parabolic correction scheme for satisfying the ∇ ⋅ B → constra... Title of program: GRADSPMHD 1.0 Catalogue Id: AERP_v1_0 Nature of problem Evolution of a plasma in the ideal MHD approximation. Versions of this program held in the CPC repository in Mendeley Data AERP_v1_0; GRADSPMHD 1.0; 10.1016/j.cpc.2013.11.006 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/6mcfbyyhpw.1
title: A C-code for combining a Langevin fission dynamics of hot nuclei with a statistical model including evaporation of light particles and giant dipole γ-quanta

description: Abstract We present a C-code calculating the decay of highly excited and rotating atomic nuclei by fission and light particle (neutrons, protons, α-particles, giant dipole γ-quanta) evaporation. The program calculates the distributions of the relevant observables, their averages, variances and correlations. The most important output parameters are: fission (respectively survival) probabilities, pre-scission neutron and charged-particle multiplicities and spectra, pre-scission gamma-multiplicities and ... Title of program: DESCEND Catalogue Id: ADGX_v1_0 Nature of problem The code calculates distributions of observables characterizing the deexcitation of highly excited and rotating atomic nuclei by fission and light particle and giant dipole gamma evaporation. Averages, variances and correlations of some observables are also calculated. The most important of the output parameters are: fission (respectively survival) probabilities, pre-scission neutron and charged-particle multiplicities and spectra, pre-scission gamma multiplicities and spectra, average energies ... Versions of this program held in the CPC repository in Mendeley Data ADGX_v1_0; DESCEND; 10.1016/S0010-4655(97)00108-2 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/89d5zb5jjy.1
title: HoloTrap: Interactive hologram design for multiple dynamic optical trapping

description: Abstract This work presents an application that generates real-time holograms to be displayed on a holographic optical tweezers setup; a technique that allows the manipulation of particles in the range from micrometres to nanometres. The software is written in Java, and uses random binary masks to generate the holograms. It allows customization of several parameters that are dependent on the experimental setup, such as the specific characteristics of the device displaying the hologram, or the presence... Title of program: HoloTrap Catalogue Id: ADZB_v1_0 Nature of problem To calculate and display holograms for generating multiple and dynamic optical tweezers to be reconfigured interactively. Versions of this program held in the CPC repository in Mendeley Data ADZB_v1_0; HoloTrap; 10.1016/j.cpc.2007.03.003 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/cb4w422ygy.1
title: ppohDEM: Computational performance for open source code of the discrete element method

description: Abstract We investigate performance improvements for the discrete element method (DEM) used in ppohDEM. First, we use OpenMP and MPI to parallelize DEM for efficient operation on many types of memory, including shared memory, and at any scale, from small PC clusters to supercomputers. We also describe a new algorithm for the descending storage method (DSM) based on a sort technique that makes creation of contact candidate pair lists more efficient. Finally, we measure the performance of ppohDEM using ... Title of program: ppohDEM Catalogue Id: AESI_v1_0 Nature of problem Collision dynamics of viscoelastic particles with friction in powder engineering and soil mechanics. Versions of this program held in the CPC repository in Mendeley Data AESI_v1_0; ppohDEM; 10.1016/j.cpc.2014.02.014 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/cpppgck858.1
title: QCWAVE – A Mathematica quantum computer simulation update

description: Abstract This Mathematica 7.0/8.0 package upgrades and extends the quantum computer simulation code called QDENSITY. Use of the density matrix was emphasized in QDENSITY, although that code was also applicable to a quantum state description. In the present version, the quantum state version is stressed and made amenable to future extensions to parallel computer simulations. The add-on QCWAVE extends QDENSITY in several ways. The first way is to describe the action of one, two and three-qubit quantum g... Title of program: QCWAVE Catalogue Id: ADXH_v3_0 Nature of problem Simulation of quantum circuits, quantum algorithms, noise and quantum error correction. Versions of this program held in the CPC repository in Mendeley Data ADXH_v1_0; QDENSITY; 10.1016/j.cpc.2005.12.021 ADXH_v2_0; QDENSITY 2.0; 10.1016/j.cpc.2008.10.006 ADXH_v3_0; QCWAVE; 10.1016/j.cpc.2011.04.010 ADXH_v4_0; QDensity, QCWave, BTSystem, Circuits; 10.1016/j.cpc.2015.12.015 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/j8sgzx34bs.1
title: HDECAY: a program for Higgs boson decays in the Standard Model and its supersymmetric extension

description: Abstract We describe the Fortran code HDECAY, which calculates the decay widths and the branching ratios of the Standard Model Higgs boson, and of the neutral and charged Higgs particles of the minimal supersymmetric extension of the Standard Model. The program is self-contained (with all subroutines included), easy to run, fast, and it calculates the decay widths and branching ratios according to the current theoretical knowledge. Title of program: HDECAY Catalogue Id: ADHB_v1_0 Nature of problem Decay widths and branching ratios for Higgs boson decays in the Standard Model and the Minimal Supersymmetric Standard Model are calculated numerically, including loop corrections according to the current theoretical knowledge. Versions of this program held in the CPC repository in Mendeley Data ADHB_v1_0; HDECAY; 10.1016/S0010-4655(97)00123-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/kh8vbwyzdj.1
title: Computation of photoelectron and Auger-electron diffraction I. Preparation of input data for the cluster calculation PAD1

description: Abstract We describe the theory and implementation of multiple scattering cluster calculations of angle-resolved core-level photoelectron and Auger-electron diffraction intensities based on a concentric-shell algorithm (CSA). In this paper, we describe the first of a series of three computer programs which implement the calculations. In the present program, sorting algorithms are used to arrange atoms by their symmetry groups and into a series of concentric shells, as required by the CSA. For maximum ... Title of program: PAD1 Catalogue Id: ADHZ_v1_0 Nature of problem PAD1 generates a concentric shell cluster and switch parameters which will be used as include and control files for the second and third programs, PAD2 and PAD3 respectively, of this suite. The latter programs perform multiple scattering cluster calculations of angle-resolved core-level photoelectron and Auger electron diffraction intensities via a concentric-shell algorithm (CSA). Versions of this program held in the CPC repository in Mendeley Data ADHZ_v1_0; PAD1; 10.1016/S0010-4655(98)00030-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/pv8p3r69cb.1
title: The TDHF code Sky3D

description: Abstract The nuclear mean-field model based on Skyrme forces or related density functionals has found widespread application to the description of nuclear ground states, collective vibrational excitations, and heavy-ion collisions. The code Sky3D solves the static or dynamic equations on a three-dimensional Cartesian mesh with isolated or periodic boundary conditions and no further symmetry assumptions. Pairing can be included in the BCS approximation for the static case. The code is implemented with ... Title of program: Sky3D Catalogue Id: AESW_v1_0 Nature of problem The time-dependent Hartree-Fock equations can be used to simulate nuclear vibrations and collisions between nuclei for low energies. This code implements the equations based on a Skyrme energy functional and also allows the determination of the ground-state structure of nuclei through the static version of the equations. For the case of vibrations the principal aim is to calculate the excitation spectra by Fourier-analyzing the time dependence of suitable observables. In collisions, the formatio ... Versions of this program held in the CPC repository in Mendeley Data AESW_v1_0; Sky3D; 10.1016/j.cpc.2014.04.008 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/s4s7gffj8s.1
title: A Mathematica program for the approximate analytical solution to a nonlinear undamped Duffing equation by a new approximate approach

description: Abstract According to Mickens [R.E. Mickens, Comments on a Generalized Galerkin's method for non-linear oscillators, J. Sound Vib. 118 (1987) 563], the general HB (harmonic balance) method is an approximation to the convergent Fourier series representation of the periodic solution of a nonlinear oscillator and not an approximation to an expansion in terms of a small parameter. Consequently, for a nonlinear undamped Duffing equation with a driving force B cos ( ω x ) , to find a periodic solutio... Title of program: AnalyDuffing.nb Catalogue Id: ADWR_v1_0 Nature of problem To find an approximate solution with analytical expressions for the undamped nonlinear Duffing equation with periodic driving force when the fundamental frequency is identical to the driving force. Versions of this program held in the CPC repository in Mendeley Data ADWR_v1_0; AnalyDuffing.nb; 10.1016/j.cpc.2005.09.006 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/t973hzzyd5.1
title: A tool for pattern information extraction and defect quantification from crystal structures

description: Abstract In this paper, we present a revised version of BilKristal 2.0 tool. We added defect quantification functionality to assess crystalline defects. We improved visualization capabilities by adding transparency support and runtime visibility sorting. Discovered bugs are fixed and small performance optimizations are made. Title of program: BilKristal 3.0 Catalogue Id: ADYU_v3_0 Nature of problem Determining the crystal structure parameters of a material is a very important issue in crystallography. Knowing the crystal structure parameters helps the understanding of the physical behavior of material. For complex structures, particularly for materials which also contain local symmetry as well as global symmetry, obtaining crystal parameters can be very hard. Versions of this program held in the CPC repository in Mendeley Data ADYU_v1_0; BilKristal; 10.1016/j.cpc.2007.01.002 ADYU_v2_0; BilKristal 2.0.; 10.1016/j.cpc.2013.09.020 ADYU_v3_0; BilKristal 3.0; 10.1016/j.cpc.2014.09.017 ADYU_v4_0; BilKristal 4.0; 10.1016/j.cpc.2015.04.013 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/z8drhbzyyv.1
title: A program for performing angular integrations for transition operators

description: Abstract The MCHF_MLTPOL program performs the angular integrations necessary for expressing the matrix elements of transition operators, E1, E2, …, or M1, M2, …, as linear combinations of radial integrals. All matrix elements for transitions between two lists of configuration states will be evaluated. A limited amount of non-orthogonality is allowed between orbitals of the initial and final state. Title of program: MCHF_MLTPOL Catalogue Id: ACBA_v1_0 Nature of problem This program is part of the MCHF atomic structure package [1] for bound state systems and performs the angular integrations for electric E1, E2, ..., Elambda and/or magnetic M1, M2,..., Mlambda transition operators. Versions of this program held in the CPC repository in Mendeley Data ACBA_v1_0; MCHF_MLTPOL; 10.1016/0010-4655(91)90140-G This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/5238x3f2m9.1
title: USFKAD: An expert system for partial differential equations

description: Abstract The computation of the solution, by the separation of variables process, of the Poisson, diffusion, and wave equations in rectangular, cylindrical, or spherical coordinate systems, with Dirichlet, Neumann, or Robin boundary conditions, can be carried out in the time, Laplace, or frequency domains by a decision-tree process, using a library of eigenfunctions. We describe an expert system, USFKAD, that has been constructed for this purpose. Title of program: USFKAD Catalogue Id: ADYN_v1_0 Nature of problem Analytic solution of Poisson, diffusion, and wave equations Versions of this program held in the CPC repository in Mendeley Data ADYN_v1_0; USFKAD; 10.1016/j.cpc.2006.09.002 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/527r8g8rpp.1
title: ClassSTRONG: Classical simulations of strong field processes

description: Abstract A set of Mathematica functions is presented to model classically two of the most important processes in strong field physics, namely high-order harmonic generation (HHG) and above-threshold ionization (ATI). Our approach is based on the numerical solution of the Newton–Lorentz equation of an electron moving on an electric field and takes advantage of the symbolic languages features and graphical power of Mathematica. Like in the Strong Field Approximation (SFA), the effects of atomic potentia... Title of program: ClassSTRONG Catalogue Id: AEQV_v1_0 Nature of problem The Mathematica functions model high-order harmonic generation (HHG) and above-threshold ionization (ATI) using the classical equations of motion of an electron moving in an oscillating electric field. In Strong Field Physics HHG and ATI represent two of the most prominent examples of the nonperturbative interaction between strong laser sources and matter. In HHG an atomic or molecular bound electron is put into the continuum by the external laser electric field. Due to the oscillatory nature of ... Versions of this program held in the CPC repository in Mendeley Data AEQV_v1_0; ClassSTRONG; 10.1016/j.cpc.2013.09.009 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)