cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/tdxt7djz4w.1
title: Cooperative and competitive concurrency in scientific computing. A full open-source upgrade of the program for dynamical calculations of RHEED intensity oscillations

description: Abstract A computational model is a computer program, which attempts to simulate an abstract model of a particular system. Computational models use enormous calculations and often require supercomputer speed. As personal computers are becoming more and more powerful, more laboratory experiments can be converted into computer models that can be interactively examined by scientists and students without the risk and cost of the actual experiments. The future of programming is concurrent programming. The ... Title of program: GrowthCP Catalogue Id: ADVL_v4_0 Nature of problem Reflection high-energy electron diffraction (RHEED) is an important in-situ analysis technique, which is capable of giving quantitative information about the growth process of thin layers and its control. It can be used to calibrate growth rate, analyse surface morphology, calibrate surface temperature, monitor the arrangement of the surface atoms, and provide information about growth kinetics. Such control allows the development of structures where the electrons can be confined in space, giving ... Versions of this program held in the CPC repository in Mendeley Data ADVL_v1_0; GROWTH; 10.1016/j.cpc.2005.04.005 ADVL_v2_0; GROWTHgr, GROWTH06; 10.1016/j.cpc.2006.06.013 ADVL_v2_1; GROWTH06_v2; 10.1016/j.cpc.2009.01.024 ADVL_v3_0; Growth09; 10.1016/j.cpc.2009.11.011 ADVL_v4_0; GrowthCP; 10.1016/j.cpc.2011.02.014 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/tsrv3ryxs8.1
title: An object-oriented implementation of a solver of the time-dependent Schrödinger equation using the CUDA technology

description: Abstract We present a set of C++ classes which allow one to use the graphics card processors cores for quantum ab initio simulations, i.e. a direct solving of the time-dependent Schrödinger equation, gaining the benefits from the parallel architecture of the graphical processor units. We use the Chebyshev polynomial and FFT algorithm. The solution is based on NVIDIA CUDA technology. The speed-up factor in the test runs of our classes performed using the graphics card processor can even be of order of ... Title of program: QnDynCUDA Catalogue Id: AELE_v1_0 Nature of problem Solving the time-dependent Schrödinger equation Versions of this program held in the CPC repository in Mendeley Data AELE_v1_0; QnDynCUDA; 10.1016/j.cpc.2011.11.026 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/269vc7b2z5.1
title: Program packages for point groups and space groups with subgroup chain symmetry adaptation

description: Abstract A new program for point groups is released and the program package for space groups by Ping et al. (Comput. Phys. Commun. 52 (1989) 355) is upgraded. The characters, irreducible matrices and Clebsch-Gordan coefficients of any crystallographic point group G or space group G adapted to any canonical group chain G ⊂ H ⊂ K can be calculated ab initio for both single-valued and double-valued representations and tabulated with exact values in the form of √p/q exp (iπ√m/n) or √p/q exp (i cos^(-1)... Title of program: PGSG Catalogue Id: ABHE_v2_0 [ADKG] Nature of problem The program computes the characters, subgroup chain symmetry adapted irreducible representations (irreps) and Clebsch-Gordan (CG) coefficients of 32 point groups and the little-cogroups, as well as the grounded representations, the wave-vector selection rules in 230 space groups, for both single-valued and double-valued representations. The components of irreps of point groups are labeled by the Koster irrep labels [2] of the subgroups contained in the subgroup chain, and the subgroup chain can ... Versions of this program held in the CPC repository in Mendeley Data ABHE_v1_0; IR, CGC; 10.1016/0010-4655(89)90111-2 ABHE_v2_0; PGSG; 10.1016/S0010-4655(99)00201-5 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/38vdyyfmy2.1
title: GRASP: A general-purpose relativistic atomic structure program

description: Abstract The Oxford MCP/MCDF and MCBP/BENA packages have been rewritten in FORTRAN 77 and combined in the new code, GRASP. This is more versatile than its predecessors, contains more stable and accurate numerical procedures and a simplified but more flexible interface. Array dimensions and installation-dependent parameters may be set by the user. All known errors in previous versions have been eliminated. A comprehensive user's manual is now provided as supplementary documentation. ... Title of program: GRASP Catalogue Id: ABJN_v1_0 Nature of problem Calculation of atomic energy levels, orbitals, and radiative transition data within the relativistic formalism. Versions of this program held in the CPC repository in Mendeley Data ABJN_v1_0; GRASP; 10.1016/0010-4655(89)90136-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/3bvn3rnrgw.1
title: CHICOM: A code of tests for comparing unweighted and weighted histograms and two weighted histograms

description: Abstract A Fortran-77 program for calculating test statistics to compare weighted histogram with an unweighted histogram and two histograms with weighted entries is presented. The code calculates test statistics for cases of histograms with normalized weights of events and unnormalized weights of events. Title of program: CHICOM Catalogue Id: AEKE_v1_0 Nature of problem The program calculates test statistics for comparing two weighted histograms and an unweighted histogram with a weighted one. Versions of this program held in the CPC repository in Mendeley Data AEKE_v1_0; CHICOM; 10.1016/j.cpc.2011.08.014 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/8y8f4cz6h9.1
title: The truncated polynomial expansion Monte Carlo method for fermion systems coupled to classical fields: a model independent implementation

description: Abstract A software library is presented for the polynomial expansion method (PEM) of the density of states (DOS) introduced in [Y. Motome, N. Furukawa, J. Phys. Soc. Japan 68 (1999) 3853; N. Furukawa, Y. Motome, H. Nakata, Comput. Phys. Comm. 142 (2001) 410]. The library provides all necessary functions for the use of the PEM and its truncated version (TPEM) in a model independent way. The PEM/TPEM replaces the exact diagonalization of the one electron sector in models for fermions coupled to classic... Title of program: TPEM Catalogue Id: ADVK_v1_0 Nature of problem The study of correlated electrons coupled to classical fields appears in the treatment of many materials of much current interest in condensed matter theory, e.g. manganites, diluted magnetic semi-conductors and high temperature superconductors among others. Versions of this program held in the CPC repository in Mendeley Data ADVK_v1_0; TPEM; 10.1016/j.cpc.2005.02.001 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/9jkgwf4tmn.1
title: Differential cross sections for electric quadrupole coulomb excitation I

description: Title of program: DXS1 Catalogue Id: ABQE_v1_0 Nature of problem The program calculates the differential cross section for inelastic scattering of a structureless charged particle through E2 excitation of a point nucleus. It is assumed that all nuclear effects can be ignored. Versions of this program held in the CPC repository in Mendeley Data ABQE_v1_0; DXS1; 10.1016/0010-4655(72)90059-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/9tp9y6nvmx.1
title: Plasmonics simulations with the MNPBEM toolbox: Consideration of substrates and layer structures

description: Abstract Within the MNPBEM toolbox, developed for the simulation of plasmonic nanoparticles using a boundary element method approach, we show how to include substrate and layer structure effects. We develop the methodology for solving Maxwell’s equations using scalar and vector potentials within the inhomogeneous dielectric environment of a layer structure. We show that the implementation of our approach allows for fast and efficient simulations of plasmonic nanoparticles situated on top of substrates... Title of program: MNPBEM toolbox Catalogue Id: AEKJ_v3_0 Nature of problem Simulation of plasmonic nanoparticles placed on substrates or within layer structures. Versions of this program held in the CPC repository in Mendeley Data AEKJ_v1_0; MNPBEM; 10.1016/j.cpc.2011.09.009 AEKJ_v2_0; MNPBEM toolbox; 10.1016/j.cpc.2013.12.010 AEKJ_v3_0; MNPBEM toolbox; 10.1016/j.cpc.2015.03.023 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/c4xdc4ghck.1
title: A program for accurate solutions of two-electron atoms

description: Abstract We present a comprehensible computer program capable of treating non-relativistic ground and excited states for a two-electron atom having infinite nuclear mass. An iterative approach based on the implicitly restarted Arnoldi method (IRAM) is employed. The Hamiltonian matrix is never explicitly computed. Instead the action of the Hamiltonian operator on discrete pair functions is implemented. The finite difference method is applied and subsequent extrapolations gives the continuous grid resul... Title of program: corr2el Catalogue Id: ADUX_v1_0 Nature of problem The Schrödinger equation for two-electron atoms is solved using finite differences. Versions of this program held in the CPC repository in Mendeley Data ADUX_v1_0; corr2el; 10.1016/j.cpc.2004.01.007 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/kcz3c58mmv.1
title: Quasi-bound state wavefunctions

description: Title of program: QUASI-BOUND STATE WAVEFUNCTIONS Catalogue Id: ABMQ_v1_0 Nature of problem A program has been written which calculates the solution to the time independent Schrodinger equation for particles trapped by a Coulomb barrier but whose energy is greater than zero. Versions of this program held in the CPC repository in Mendeley Data ABMQ_v1_0; QUASI-BOUND STATE WAVEFUNCTIONS; 10.1016/0010-4655(76)90056-4 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/x34xb3kpmy.1
title: Jahn—A program for representing atomic and nuclear states within an isospin basis

description: Abstract A computer program is presented to deal with atomic and nuclear state functions within an isospin-coupled basis. Apart from the classification of the isospin bases states, the program Jahn supports the computation of the corresponding coefficients of fractional parentage as well as of the transformation matrices going from a LS-coupled to an isospin-coupled basis. In the future, these features may facilitate the treatment of atomic systems in order to obtain a deeper insight into the coupling... Title of program: JAHN Catalogue Id: ADXA_v1_0 Nature of problem The accurate computation of atomic (nuclear) properties and level structures requires a good understanding and implementation of the atomic (nuclear) shell model and, hence, a fast and reliable access to its classification, the coefficients of fractional parentage and the coefficients of fractional grandparentage. For open-shell atoms and ions, moreover, a reliable classification of the level structure often requires the knowledge of some transformation matrices in order to find the main compone ... Versions of this program held in the CPC repository in Mendeley Data ADXA_v1_0; JAHN; 10.1016/j.cpc.2006.02.008 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/y459fn3v2s.1
title: Simulation of n-qubit quantum systems. V. Quantum measurements

description: Abstract The Feynman program has been developed during the last years to support case studies on the dynamics and entanglement of n-qubit quantum registers. Apart from basic transformations and (gate) operations, it currently supports a good number of separability criteria and entanglement measures, quantum channels as well as the parametrizations of various frequently applied objects in quantum information theory, such as (pure and mixed) quantum states, hermitian and unitary matrices or classical pr... Title of program: FEYNMAN Catalogue Id: ADWE_v5_0 Nature of problem During the last decade, the field of quantum information science has largely contributed to our understanding of quantum mechanics, and has provided also new and efficient protocols that are used on quantum entanglement. To further analyze the amount and transfer of entanglement in n-qubit quantum protocols, symbolic and numerical simulations need to be handled efficiently. Versions of this program held in the CPC repository in Mendeley Data ADWE_v1_0; FEYNMAN; 10.1016/j.cpc.2005.07.006 ADWE_v2_0; FEYNMAN; 10.1016/j.cpc.2006.03.006 ADWE_v3_0; FEYNMAN; 10.1016/j.cpc.2007.02.106 ADWE_v4_0; FEYNMAN; 10.1016/j.cpc.2008.06.007 ADWE_v5_0; FEYNMAN; 10.1016/j.cpc.2009.10.015 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/3vbfw28zw2.1
title: The reduced rotation matrix

description: Title of program: DS Catalogue Id: ABOR_v1_0 Nature of problem Subprogram DS is a Fortran IV double precision function which calculates the reduced matrix elements of finite rotations in the angular momentum representation, using a standard phase convention. The four arguments of the FUNCTION are J2, twice the total angular momentum; MI2 and MF2, twice the z-projection of the total angular momentum in the inital and final coordinate systems, respectively and BETA, the Euler angle-of-rotation around y.. Versions of this program held in the CPC repository in Mendeley Data ABOR_v1_0; DS; 10.1016/0010-4655(72)90080-X This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/46bs9rxtbt.1
title: Ariadne-88: An ab initio monoconfigurational closed and open shell direct electronic energy calculation using elementary Jacobi rotations

description: Abstract The implementation of the elementary Jacobi rotations algorithm for monoconfigurational electronic energy optimization has been performed in a GTO “ab initio” environment. The present version has been written in FORTRAN-77 for use in IBM PC XT/AT Compatible machines with match co-processor. The code has been designed to be compatible and transferable to any machine with an adequate compiler facility. Program dimensions can be changed with minimal editing. The ASCII source code as such may be ... Title of program: ARIADNE-88 Catalogue Id: ABHG_v1_0 Nature of problem Determination of the ground or excited state monoconfigurational electronic energy, molecular wavefunction and properties of atoms and molecules using direct energy optimization by means of elementary Jacobi orthogonal rotations. Versions of this program held in the CPC repository in Mendeley Data ABHG_v1_0; ARIADNE-88; 10.1016/0010-4655(89)90110-0 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/4vzsg8tbr6.1
title: Coordinate-space solution of the Skyrme–Hartree–Fock– Bogolyubov equations within spherical symmetry. The program HFBRAD (v1.00)

description: Abstract We describe the first version (v1.00) of the code hfbrad which solves the Skyrme–Hartree–Fock or Skyrme–Hartree–Fock–Bogolyubov equations in the coordinate representation with spherical symmetry. A realistic representation of the quasiparticle wave functions on the space lattice allows calculations to be performed up to the particle drip lines. Zero-range density-dependent interactions are used in the pairing channel. The pairing energy is calculated by either using a cut-off energy in the qu... Title of program: HFBRAD (v1.00) Catalogue Id: ADVM_v1_0 Nature of problem For a self-consistent description of nuclear pair correlations, both the particle-hole (field) and particle-particle (pairing) channels of the nuclear mean field must be treated within the common approach, which is the Hartree-Fock-Bogolyubov theory. By expressing these fields in spatial coordinates one can obtain the best possible solutions of the problem; however, without assuming specific symmetries the numerical task is often too difficult. This is not the case when the spherical symmetry is ... Versions of this program held in the CPC repository in Mendeley Data ADVM_v1_0; HFBRAD (v1.00); 10.1016/j.cpc.2005.02.002 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/56zgyy4k4c.1
title: Computational aspects of simulating dynamically triangulated random surfaces

description: Abstract We briefly outline string theory, explain how it is formulated discretely on a computer in terms of dynamically triangulated random surfaces, and describe a computer program that simulates such surfaces with extrinsic curvature embedded in arbitrary dimension. Title of program: STRING Catalogue Id: ABLV_v1_0 Nature of problem Computer simulation of sub-critical strings in high energy physics. Versions of this program held in the CPC repository in Mendeley Data ABLV_v1_0; STRING; 10.1016/0010-4655(90)90139-R This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/7b9nb9vs8x.1
title: A general spectral method for the numerical simulation of one-dimensional interacting fermions

description: Abstract This work introduces a general framework for the direct numerical simulation of systems of interacting fermions in one spatial dimension. The approach is based on a specially adapted nodal spectral Galerkin method, where the basis functions are constructed to obey the antisymmetry relations of fermionic wave functions. An efficient Matlab program for the assembly of the stiffness and potential matrices is presented, which exploits the combinatorial structure of the sparsity pattern arising fr... Title of program: assembleFermiMatrix Catalogue Id: AEKO_v1_0 Nature of problem The direct numerical solution of the multi-particle one-dimensional Schrödinger equation in a quantum well is challenging due to the exponential growth in the number of degrees of freedom with increasing particles. Versions of this program held in the CPC repository in Mendeley Data AEKO_v1_0; assembleFermiMatrix; 10.1016/j.cpc.2011.10.005 AEKO_v1_1; assembleFermiMatrix; 10.1016/j.cpc.2012.03.015 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/8b2wjbb2ym.1
title: A preprocessor for FORTRAN source code produced by reduce

description: Abstract For Estimating total cross sections and various spectra for complicated processes in high energy physics, the most time consuming part is numerical integration over the phase volume. When a FORTRAN source code for the integrand is produced by REDUCE, often it is not only too long but is not enough reduced to be optimized by a FORTRAN compiler. A program package called SPROC has been developed to convert FORTRAN source code to a more optimized form and to divide the code into subroutines whose... Title of program: SPROC Catalogue Id: ABLB_v1_0 Nature of problem In high energy physics the numerical integration package is used to obtain the cross section for the physical process of interest. FORTRAN source code for the integrand is sometimes generated by a symbolic manipulation system REDUCE. Such a source code often becomes too long for FORTRAN compilers to obtain high level optimization. Even when source code is optimized enough, CPU-time of calculating integration may be too large to execute. CPU-time of the numerical integration can be shortened by u ... Versions of this program held in the CPC repository in Mendeley Data ABLB_v1_0; SPROC; 10.1016/0010-4655(89)90073-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/d9c2tc44vf.1
title: Model-Driven Development for scientific computing. Computations of RHEED intensities for a disordered surface. Part I

description: Abstract Scientific computing is the field of study concerned with constructing mathematical models, numerical solution techniques and with using computers to analyse and solve scientific and engineering problems. Model-Driven Development (MDD) has been proposed as a means to support the software development process through the use of a model-centric approach. This paper surveys the core MDD technology that was used to develop an application that allows computation of the RHEED intensities dynamically... Title of program: RHEED1DProcess Catalogue Id: ADUY_v4_0 Nature of problem An application that implements numerical simulations should be constructed according to the CSFAR rules: clear and well-documented, simple, fast, accurate, and robust. A clearly written, externally and internally documented program is much easier to understand and modify. A simple program is much less prone to error and is more easily modified than one that is complicated. Simplicity and clarity also help make the program flexible. Making the program fast has economic benefits. It also allows fl ... Versions of this program held in the CPC repository in Mendeley Data ADUY_v1_0; RHEED; 10.1016/j.cpc.2004.12.001 ADUY_v1_1; RHEED_v2; 10.1016/j.cpc.2006.08.003 ADUY_v2_0; RHEEDGr; 10.1016/j.cpc.2005.09.004 ADUY_v3_0; RHEEDGR-09; 10.1016/j.cpc.2009.07.003 ADUY_v4_0; RHEED1DProcess; 10.1016/j.cpc.2009.11.009 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/fz6kybwm4p.1
title: The parallel implementation of the one-dimensional Fourier transformed Vlasov–Poisson system

description: Abstract A parallel implementation of an algorithm for solving the one-dimensional, Fourier transformed Vlasov–Poisson system of equations is documented, together with the code structure, file formats and settings to run the code. The properties of the Fourier transformed Vlasov–Poisson system is discussed in connection with the numerical solution of the system. The Fourier method in velocity space is used to treat numerical problems arising due the filamentation of the solution in velocity space. Out... Title of program: vlasov Catalogue Id: ADVQ_v1_0 Nature of problem Kinetic simulations of collisionless electron-ion plasmas. Versions of this program held in the CPC repository in Mendeley Data ADVQ_v1_0; vlasov; 10.1016/j.cpc.2005.03.107 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/jsy42hbxgx.1
title: The radiation tail accompanying elastic electron scattering from the atomic nucleus

description: Abstract The radiation tail accompanying elastic electron scattering from a finite nucleus with charge Z is calculated using distorted wave methods. The point radial integrals and the external radial integrals are evaluated in terms of generalized gamma functions, while the internal radial integrals are evaluated by numerical integration and depend on the nuclear ground state charge distribution. The maximum incident electron energy is about 150 MeV, and the energy loss can be up to 80% of the inciden... Title of program: RADTAIL Catalogue Id: ABJV_v1_0 Nature of problem The radiation tail accompanying elastic electron scattering from an extended nucleus with atomic number A and charge Z is calculated by distorted-wave methods. Versions of this program held in the CPC repository in Mendeley Data ABJV_v1_0; RADTAIL; 10.1016/0010-4655(89)90133-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)