cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/vjncvf7t3f.1
title: FERM3D: A finite element R-matrix electron molecule scattering code

description: Abstract FERM3D is a three-dimensional finite element program, for the elastic scattering of a low energy electron from a general polyatomic molecule, which is converted to a potential scattering problem. The code is based on tricubic polynomials in spherical coordinates. The electron-molecule interaction is treated as a sum of three terms: electrostatic, exchange, and polarization. The electrostatic term can be extracted directly from ab initio codes (GAUSSIAN 98 in the work described here), while th... Title of program: FERM3D Catalogue Id: ADYL_v1_0 Nature of problem Scattering of an electron from a complex polyatomic molecular target. Versions of this program held in the CPC repository in Mendeley Data ADYL_v1_0; FERM3D; 10.1016/j.cpc.2006.08.006 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/z2bswsn9xn.1
title: SUSY FLAVOR v2.5: A computational tool for FCNC and CP-violating processes in the MSSM

description: Abstract We present SUSY_FLAVOR version 2.5—a program that calculates over 30 low-energy flavor observables in the general R-parity conserving MSSM. Compared to previous versions, in SUSY_FLAVOR v2.5 parameter initialization in SLHA2 formats has been significantly generalized, so that the program accepts most of the output files produced by other libraries analyzing the MSSM phenomenology. A number of bugs and inconsistencies have been fixed, based on users feedback. Calculations of several processes ... Title of program: SUSY FLAVOR v2.5 Catalogue Id: AEGV_v2_5 Nature of problem Predicting CP-violating observables, meson mixing parameters and branching ratios for a set of rare processes in the general R-parity conserving MSSM. Versions of this program held in the CPC repository in Mendeley Data AEGV_v1_0; SUSY_FLAVOR; 10.1016/j.cpc.2010.07.047 AEGV_v2_0; SUSY FLAVOR v2; 10.1016/j.cpc.2012.11.007 AEGV_v2_5; SUSY FLAVOR v2.5; 10.1016/j.cpc.2014.10.003 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/6fxg5dc5s8.1
title: TIERRAS: A package to simulate high energy cosmic ray showers underground, underwater and under-ice

description: Abstract In this paper we present TIERRAS, a Monte Carlo simulation program based on the well-known AIRES air shower simulations system that enables the propagation of particle cascades underground, providing a tool to study particles arriving underground from a primary cosmic ray on the atmosphere or to initiate cascades directly underground and propagate them, exiting into the atmosphere if necessary. We show several cross-checks of its results against CORSIKA, FLUKA, GEANT and ZHS simulations and w... Title of program: TIERRAS for AIRES Catalogue Id: AEFO_v1_0 Nature of problem Simulation of high and ultra high energy underground particle showers. Versions of this program held in the CPC repository in Mendeley Data AEFO_v1_0; TIERRAS for AIRES; 10.1016/j.cpc.2009.09.022 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/7sc4sw2d34.1
title: A Maple package for finding exact solitary wave solutions of coupled nonlinear evolution equations

description: Abstract The tanh function expansion method for finding traveling solitary wave solutions to coupled nonlinear evolution equations is described. A complete implementation RATHS written in Maple is presented, in which the operator mains can output exact solitary wave solutions entirely automatically. Furthermore, RATHS can handle any number of dependent variables u i as well as any number of independent variables x j contained in the input system. This package can also be applied to ODEs. The effec... Title of program: RATHS Catalogue Id: ADSD_v1_0 Nature of problem The program gives out exact solitary wave solutions, which can describe various phenomena in nature, and thus can give more insight into the physical aspects of problems and may be easily used in further applications. Versions of this program held in the CPC repository in Mendeley Data ADSD_v1_0; RATHS; 10.1016/S0010-4655(03)00347-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/9bw3xb3my8.1
title: Neural 2.00 — A program for neural net and statistical pattern recognition

description: Abstract A neural net program for pattern classification is presented, which includes: i) an improved version of Kohonen's learning vector quantization (LVQ with training count); ii) feed-forward neural networks with back-propagation training; iii) Gaussian (or Mahalanobis distance) classification; iv) Fisher linear discrimination. Back-prop trainings with emulations of Intel's ETANN and Siemens' MA16 neural chips are available as options. The program has been developed for high energy physics applica... Title of program: NEURAL Catalogue Id: ACJM_v2_0 [ADDA] Nature of problem Pattern classification. Versions of this program held in the CPC repository in Mendeley Data ACJM_v1_0; LVQNET; 10.1016/0010-4655(92)90152-O ACJM_v2_0; NEURAL; 10.1016/0010-4655(96)00010-0 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/drzrbt4jxt.1
title: QUCON: A fast Krylov–Newton code for dipole quantum control problems

description: Abstract A computer package (QUCON) is presented aimed at the solution of dipole quantum optimal control problems. This MATLAB package is based on a recently developed computational strategy based on a globalized reduced Hessian Krylov–Newton scheme and a discretize-before-optimize approach. To discretize the governing Schrödinger model a norm-preserving modified Crank–Nicolson scheme is used. The discretize-before-optimize criteria allows the formulation of accurate gradients and a symmetric Hessian... Title of program: QUCON Catalogue Id: AEGZ_v1_0 Nature of problem Dipole quantum control Versions of this program held in the CPC repository in Mendeley Data AEGZ_v1_0; QUCON; 10.1016/j.cpc.2010.08.023 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/f2v7vbc82p.1
title: A new version of CFPSIB: fractional parentage of an identical boson system

description: Abstract A new version of the program CFPSIB is introduced. Using the same recurrent formula as that used in the program CFPSIB, but a different calculation procedure, the fractional parentage coefficients (CFPs) of an identical boson system with well-defined seniority can be evaluated by this new program. It is shown that this new version (named RCFPSIB) is more efficient than the program CFPSIB, especially for a system including a relatively large number of bosons, each with higher angular momentum ... Title of program: RCFPSIB Catalogue Id: ACGW_v2_0 [ADAA] Nature of problem The program calculates all the coefficients of fractional parentage (CFP)[1] of identical boson system, by using the recurrent relations[2] with well-defined seniority. CFP's are the expansion coefficients of symmetrized n-body wave functions in terms of the symmetrized (n-1)- body wave functions and the wave function of the nth boson. It is of fundamental importance in constructing a many-boson wave function with well-defined permutational symmetry and total angular momentum, and in calculating ... Versions of this program held in the CPC repository in Mendeley Data ACGW_v1_0; CFPSIB; 10.1016/0010-4655(92)90098-J ACGW_v2_0; RCFPSIB; 10.1016/0010-4655(94)00122-I This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/fbk3krws84.1
title: Multiconfiguration electron density function for the ATSP2K-package

description: Abstract A new atsp2K module is presented for evaluating the electron density function of any multiconfiguration Hartree–Fock or configuration interaction wave function in the non-relativistic or relativistic Breit–Pauli approximation. It is first stressed that the density function is not a priori spherically symmetric in the general open shell case. Ways of building it as a spherical symmetric function are discussed, from which the radial electron density function emerges. This function is written in... Title of program: DENSITY Catalogue Id: AEFR_v1_0 Nature of problem This program determines the atomic electronic density in the MCHF (LS ) or Breit-Pauli (LS J) approximation. It also evaluates the natural orbitals by diagonalizing the density matrix. Versions of this program held in the CPC repository in Mendeley Data AEFR_v1_0; DENSITY; 10.1016/j.cpc.2009.10.014 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/gv5x7tp86w.1
title: An accurate Fortran code for computing hydrogenic continuum wave functions at a wide range of parameters

description: Abstract The accurate computations of hydrogenic continuum wave functions are very important in many branches of physics such as electron-atom collisions, cold atom physics, and atomic ionization in strong laser fields, etc. Although there already exist various algorithms and codes, most of them are only reliable in a certain ranges of parameters. In some practical applications, accurate continuum wave functions need to be calculated at extremely low energies, large radial distances and/or large angul... Title of program: HContinuumGautchi Catalogue Id: AEHD_v1_0 Nature of problem The accurate computation of atomic continuum wave functions is very important in many research fields such as strong field physics and cold atom physics. Although there have already existed various algorithms and codes, most of them can only be applicable and reliable in a certain range of parameters. We present here an accurate FORTRAN program for calculating the hydrogenic continuum wave functions in a very wide range of parameters, which suffices the needs of most practical applications. The ... Versions of this program held in the CPC repository in Mendeley Data AEHD_v1_0; HContinuumGautchi; 10.1016/j.cpc.2010.08.034 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/hd7pvjcjph.1
title: The μ(x, β, α) function and its role in the analysis of the QCD-SVZ sum rules

description: Abstract The μ(x, β, α) function and related quantities required by QCD-SVZ sum rules are constructed as FORTRAN functions. A careful study of the behaviour of its asymptotic expansions is performed. It is stated that it does not go at the same pace of the physical expansion for renormalization group dependent quantities, such as α_s , in QCD. Title of program: MUNU Catalogue Id: ACHH_v1_0 Nature of problem The careful treatment of the QCD-SVZ sum rules requires an asymptotic analysis of those mu-functions. In study of any n-point function in QCD one expands alpha s(x) in the (1/log(x)) expansion due to their renormalization group equations to the corresponding level of perturbation theory. The improvement of that n-point function via Borel sum rules result to be linear combinations of the mu(x,beta,alpha) function (and the related nu(x,alpha)) for different values of the alpha and beta parameters. ... Versions of this program held in the CPC repository in Mendeley Data ACHH_v1_0; MUNU; 10.1016/0010-4655(92)90202-A This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/p3tfdp83bf.1
title: Software for X-ray fluorescence and scattering tomographic reconstruction

description: Abstract Computer tomography is commonly based on transmitted radiation, i.e. the part of the radiation that does not interact with the sample. In recent years the scientific community has demonstrated a growing interest in alternative tomographic techniques, based on fluorescence or on scattered radiation. These kinds of tomography provide complementary information about the sample, e.g., information concerning the spatial distribution of particular elements. Furthermore, they can be applied on exper... Title of program: ScatterTomo version 1.1 Catalogue Id: ADPH_v1_0 Nature of problem Tomographic reconstruction based on fluorescent or scattered radiation. Versions of this program held in the CPC repository in Mendeley Data ADPH_v1_0; ScatterTomo version 1.1; 10.1016/S0010-4655(01)00419-2 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/pbwxfgswxj.1
title: Generating Feynman diagrams and amplitudes with FeynArts 3

description: Abstract This paper describes the Mathematica package FeynArts used for the generation and visualization of Feynman diagrams and amplitudes. The main features of version 3 are: generation of diagrams in three levels, user-definable model files, support for supersymmetric models, and publication-quality Feynman diagrams in PostScript or LaTeX. Title of program: FeynArts Catalogue Id: ADOW_v1_0 Nature of problem Feynman-diagrammatic computations in field theory. Versions of this program held in the CPC repository in Mendeley Data ADOW_v1_0; FeynArts; 10.1016/S0010-4655(01)00290-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/px4kggsfh4.1
title: A Projector Augmented Wave (PAW) code for electronic structure calculations, Part II: pwpaw for periodic solids in a plane wave basis

description: Abstract The pwpaw code is a plane wave implementation of the Projector Augmented Wave (PAW) method developed by Blöchl for electronic structure calculations within the framework of density functional theory. In addition to the self-consistent calculation of the electronic structure of a periodic solid, the program has a number of other capabilities, including structural geometry optimization and molecular dynamics simulations within the Born–Oppenheimer approximation. Title of program: pwpaw Catalogue Id: ADNP_v1_0 Nature of problem The projector augmented wave (PAW) method, developed by Blochl, is a very powerful tool for performing electronic structure calculations in the framework of density functional theory, combining some of the best features of pseudopotential and all-electron approaches. The pwpaw program finds the one-electron eigenfunctions and eigenvalues for a periodic system, and optionally optimizes or performs molecular dynamics on the atomic positions within the unit cell. Versions of this program held in the CPC repository in Mendeley Data ADNP_v1_0; pwpaw; 10.1016/S0010-4655(00)00241-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/snzr2vjffj.1
title: Monte Carlo event generator for black hole production and decay in proton–proton collisions – QBH version 1.02

description: Abstract We describe the Monte Carlo event generator for black hole production and decay in proton–proton collisions – QBH version 1.02. The generator implements a model for quantum black hole production and decay based on the conservation of local gauge symmetries and democratic decays. The code in written entirely in C++ and interfaces to the PYTHIA 8 Monte Carlo code for fragmentation and decays. Title of program: QBH Catalogue Id: AEGU_v1_0 Nature of problem Simulate black hole production and decay in proton-proton collision Versions of this program held in the CPC repository in Mendeley Data AEGU_v1_0; QBH; 10.1016/j.cpc.2010.07.027 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/vyvgm724sm.1
title: Data for: Iron deposits in banded iron-formations, Yilgarn Craton, Western Australia: sequential enrichment by magmatic, marine and meteoric fluids

description: Fluid chemistry data associated with hypogene magnetite and hematite ores hosted by Banded iron-formations. Examples from the Yilgarn Craton, Hamersley Province and Carajás Mineral Province.
DOI: 10.17632/2cngxcw2tk.1
title: ARANEA, a program for generating unstructured triangular meshes with a JAVA Graphics User Interface ☆

description: Abstract ARANEA is a program that automatically generates unstructured triangular meshes on two-dimensional planar domains. The program implements a Graphics User Interface (GUI) that enables the user to read, edit and save a number of components required in the construction of a mesh. The program is written in JAVA, version 1.1. It is useful for constructing meshes of the type required to solve partial differential equations with finite elements over complex two-dimensional domains. Title of program: Aranea Catalogue Id: ADOG_v1_0 Nature of problem Several physical problems can be described in terms of coupled partial equations in two dimensions. This is the case, for example, with plasma particle and energy transport in axisymmetric tokamaks, or with the evolution of vorticity in non neutral electron cylinders. At the basis of solution of such equations is a discretisation of the governing equations on a given mesh. Aranea is a code that automatically generates unstructured triangular meshes in two dimensional plane geometry, with arbitra ... Versions of this program held in the CPC repository in Mendeley Data ADOG_v1_0; Aranea; 10.1016/S0010-4655(01)00187-4 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/2spxnp7k93.1
title: MINUIT subroutine for spectra deconvolution

description: Abstract In the first part of this paper we present a FCN subroutine of the program MINUIT (developed in CERN Geneva by F. James and M. Roos) able to perform deconvolutions of experimental curves in up to 13 peaks. The number of peaks, their analytical dependence and their symmetry can be defined interactively by the user. In the second part different examples are given which demonstrate the high degree of versatility of this software. Title of program: ASYMGRAD Catalogue Id: ACJL_v1_0 Nature of problem The deconvolution of experimental spectra can be reduced to a problem of least squares and solved by MINUIT [1] minimization routines [2,3,4]. Versions of this program held in the CPC repository in Mendeley Data ACJL_v1_0; ASYMGRAD; 10.1016/0010-4655(93)90110-X This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/3fmph5pybs.1
title: Computer simulation of correlated self-diffusion via randomly migrating vacancies in cubic crystals

description: Abstract Title of program: RANDOM VACANCY MIGRATION Catalog number: ACKO Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland (see application form in this issue) Computer: CDC 6600; Installation: University of Stuttgart Operating system: Scope 3.4 Programming language used: FORTRAN IV High speed storage required: 58 000 words No. of bits in a word: 60 Overlay structure: none No. of magnetic tapes required: none Other peripherals used: card reader, line printer No of... Title of program: RANDOM VACANCY MIGRATION Catalogue Id: ACKO_v1_0 Nature of problem Computer simulation of the relative jumps of atoms induced by a randomly migrating single or double vacancy in a face-centered cubic, body-centered cubic, or simple cubic crystal lattice. ADAPTATION SUMMARY: Vol:Year:Page 13:1977:183 "0001 CORRELATION FACTOR AND NMR" "Determination of correlation factor and NMR diffusion parameters from the computer-simulated random motion of vacancies in cubic crystals." D. Wolf; K. Differt; H. Mehrer Note: adaptation instructions are contained in source code Versions of this program held in the CPC repository in Mendeley Data ACKO_v1_0; RANDOM VACANCY MIGRATION; 10.1016/0010-4655(77)90011-X This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/3nstxpzzsb.1
title: Molecular associations

description: Title of program: AMYR Catalogue Id: ACEO_v1_0 Nature of problem Determination of the stable conformations of the association of two molecules. ADAPTATION SUMMARY: Vol:Year:Page 41:1986:169 "0001 AGAB" "Association of proteins: adaptation and coupling of two available programs." L. Seijo; B. Coghlan; S. Fraga Note: adaptation instructions are contained in source code Versions of this program held in the CPC repository in Mendeley Data ACEO_v1_0; AMYR; 10.1016/0010-4655(83)90014-0 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/8dn86gkgdm.1
title: HiggsBounds: Confronting arbitrary Higgs sectors with exclusion bounds from LEP and the Tevatron

description: Abstract HiggsBounds is a computer code that tests theoretical predictions of models with arbitrary Higgs sectors against the exclusion bounds obtained from the Higgs searches at LEP and the Tevatron. The included experimental information comprises exclusion bounds at 95% C.L. on topological cross sections. In order to determine which search topology has the highest exclusion power, the program also includes, for each topology, information from the experiments on the expected exclusion bound, which wo... Title of program: HiggsBounds Catalogue Id: AEFF_v1_0 Nature of problem Determine whether a parameter point of a given model is excluded or allowed by LEP and Tevatron Higgs-boson search results. Versions of this program held in the CPC repository in Mendeley Data AEFF_v1_0; HiggsBounds; 10.1016/j.cpc.2009.09.003 AEFF_v2_0; HiggsBounds; 10.1016/j.cpc.2011.07.015 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/c5hzrxhy4z.1
title: Irreducible decomposition of products of 10D chiral sigma matrices ☆

description: Abstract We review the enveloping algebra of the 10-dimensional chiral sigma matrices. To facilitate the computation of the product of several chiral sigma matrices we have developed a symbolic program. Using this program one can reduce the multiplication of the sigma matrices down to linear combinations of irreducible elements. We are able to quickly derive several identities that are not restricted to traces. A copy of the program written in the Mathematica language is provided for the community. ... Title of program: SigmaVector10D.m Catalogue Id: ADNT_v1_0 Nature of problem Products of 10D chiral sigma matrices are calculated and irreducible sums are produced. The program takes advantage of the identity matrices and all possible contractions of the ten-dimensional epsilon tensor with itself to produce results. Several user-implementable rules are included to reduce output and to take the dual of p-forms. The code knows the difference between commuting and non-Abelian elements. Versions of this program held in the CPC repository in Mendeley Data ADNT_v1_0; SigmaVector10D.m; 10.1016/S0010-4655(00)00251-4 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/c9v6fd5426.1
title: LIBERI: Library for numerical evaluation of electron-repulsion integrals

description: Abstract We provide a C library, called LIBERI, for numerical evaluation of four-center electron repulsion integrals, based on successive reduction of integral dimension by using Fourier transforms. LIBERI enables us to compute the integrals for numerically defined basis functions within 10^(- 5)Hartree accuracy as well as their derivatives with respect to the atomic nuclear positions. Damping of the Coulomb interaction can also be imposed to take account of screening effect. Title of program: LIBERI Catalogue Id: AEGG_v1_0 Nature of problem Numerical evaluation of four-center electron-rupulsion integrals Versions of this program held in the CPC repository in Mendeley Data AEGG_v1_0; LIBERI; 10.1016/j.cpc.2010.03.019 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)