cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/dzgvhxdvby.1
title: A program of generation and selection of configurations for the configuration interaction method in atomic calculations SELECTCONF

description: Abstract This program written in FORTRAN is aimed at generation and selection of the admixed configurations which are used in the theoretical calculations of atomic states by the configuration interaction (CI) method. The admixed configurations are generated and selected using the file of radial orbitals written down in the form adopted in the code [C. Froese Fischer, Comput. Phys. Comm. 43 (1987) 355] and other analogous codes. Selection of configurations is performed on the ground of evaluations in ... Title of program: SELECTCONF Catalogue Id: ADWD_v1_0 Nature of problem Due to the restricted possibilities of the computers and codes, which are employed, the practice of CI requires one to select and superimpose those configurations the usage of which happens to be the most effective. This program is designed for the selection of such admixed configurations. Versions of this program held in the CPC repository in Mendeley Data ADWD_v1_0; SELECTCONF; 10.1016/j.cpc.2005.06.006 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/hfrfkbmbvm.1
title: A LaTeX graphics routine for drawing Feynman diagrams

description: Abstract FEYNMAN is a LaTeX macropackage which allows the user to construct a versatile range of Feynman diagrams within the text of a document. Diagrams of publication quality may be drawn with relative ease and rapidity. Title of program: FEYNMAN Catalogue Id: ABLR_v1_0 Nature of problem To easily draw a versatile range of Feynman diagrams within the body of the text of a LATEX document. Versions of this program held in the CPC repository in Mendeley Data ABLR_v1_0; FEYNMAN; 10.1016/0010-4655(90)90144-P This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/hwpkm22njb.1
title: A fast vectorized Fortran 77 program for the Monte Carlo simulation of the three-dimensional Ising system

description: Abstract Multispin coding techniques have been combined with self-consistent boundary conditions to simulate three-dimensional Ising systems at a speed of 305 million spin updates per second, including magnetization and energy calculation, on a single processor of the CRAY YMP 832. Title of program: ISINGSIMULATOR Catalogue Id: ABRG_v1_0 Nature of problem Multispin coding techniques have been combined with self-consistent boundary conditions to simulate three dimensional Ising systems at a speed of 305 million spin updates including magnetization and energy calculation on a single processor of the CRAY YMP 832. Versions of this program held in the CPC repository in Mendeley Data ABRG_v1_0; ISINGSIMULATOR; 10.1016/0010-4655(90)90186-5 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/kk5jy4csjz.1
title: A recursive method to calculate UV-divergent parts at one-loop level in dimensional regularization

description: Abstract A method is introduced to calculate the UV-divergent parts at one-loop level in dimensional regularization. The method is based on the recursion, and the basic integrals are just the scaleless integrals after the recursive reduction, which involve no other momentum scales except the loop momentum itself. The method can be easily implemented in any symbolic computer language, and a implementation in Mathematica is ready to use. Title of program: UVPart Catalogue Id: AELY_v1_0 Nature of problem To get the UV-divergent part of any one-loop expression. Versions of this program held in the CPC repository in Mendeley Data AELY_v1_0; UVPart; 10.1016/j.cpc.2012.02.014 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/m9xnjfgnyk.1
title: Simulation of ultra-high energy photon propagation with PRESHOWER 2.0

description: Abstract In this paper we describe a new release of the PRESHOWER program, a tool for Monte Carlo simulation of propagation of ultra-high energy photons in the magnetic field of the Earth. The PRESHOWER program is designed to calculate magnetic pair production and bremsstrahlung and should be used together with other programs to simulate extensive air showers induced by photons. The main new features of the PRESHOWER code include a much faster algorithm applied in the procedures of simulating the proc... Title of program: PRESHOWER 2.0 Catalogue Id: ADWG_v2_0 Nature of problem Simulation of a cascade of particles initiated by UHE photon in magnetic field. Versions of this program held in the CPC repository in Mendeley Data ADWG_v1_0; PRESHOWER 1.0; 10.1016/j.cpc.2005.07.001 ADWG_v2_0; PRESHOWER 2.0; 10.1016/j.cpc.2013.01.015 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/rkk85wz39s.1
title: Quantum mechanical coupled channels code for Coulomb excitation

description: Title of program: AROSA-FOR-COULOMB-EXCITATION-II Catalogue Id: ABOZ_v1_0 Nature of problem AROSA calculates amplitudes and cross sections for Coulomb excitation of even even nuclei (g.s.spin and parity 0+). Up to five excited states may be included in the calculation. All reduced E2 and E4 matrix elements between these states may be taken into account. Versions of this program held in the CPC repository in Mendeley Data aboz_v1_0; AROSA-FOR-COULOMB-EXCITATION-II; 10.1016/0010-4655(74)90083-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/vjmx2bst95.1
title: Photos — a universal Monte Carlo for QED radiative corrections in decays

description: Abstract In this paper we present an algorithm for the Monte Carlo simulation of QED single-photon radiative corrections in decays. The algorithm is implemented in an independent package written in FORTRAN 77. The program is universal, i.e. it allows for easy interfacing with “any” program generating decays of “any” particle. The program can be used to estimate the size of the QED bremsstrahlung in the leading-logarithmic (collinear) approximation. The proper soft-photon behavior is also reproduced. T... Title of program: PHOTOS version 1.3 Catalogue Id: ABZI_v1_0 Nature of problem Most of the decay modes of particles or resonances are accompanied by the QED real photon corrections. The presence of a hard photon may affect shape of the measured distributions, detection efficiencies and/ or experimental selection criteria. Versions of this program held in the CPC repository in Mendeley Data ABZI_v1_0; PHOTOS version 1.3; 10.1016/0010-4655(91)90012-A ABZI_v2_0; PHOTOS, version: 2.0; 10.1016/0010-4655(94)90074-4 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/vmcbt4yffm.1
title: Kinematical calculations of RHEED intensity oscillations during the growth of thin epitaxial films

description: Abstract A practical computing algorithm working in real time has been developed for calculating the reflection high-energy electron diffraction (RHEED) from the molecular beam epitaxy (MBE) growing surface. The calculations are based on the use of kinematical diffraction theory. Simple mathematical models are used for the growth simulation in order to investigate the fundamental behaviors of reflectivity change during the growth of thin epitaxial films prepared using MBE. Title of program: GROWTH Catalogue Id: ADVL_v1_0 Nature of problem Reflection high-energy electron diffraction (RHEED) is a very useful technique for studying growth and surface analysis of thin epitaxial structures prepared using the molecular beam epitaxy (MBE). The simplest approach to calculating the RHEED intensity during the growth of thin epitaxial films is the kinematical diffraction theory (often called kinematical approximation), in which only a single scattering event is taken into account. The biggest advantage of this approach is that we can calcul ... 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: 10.7910/dvn/qe2tkh/9tgeqf
title: sensitivity_analysis.m

description: :unav
DOI: 10.17632/2ygysdsfgx.1
title: Class library ranlip for multivariate nonuniform random variate generation

description: Abstract This paper describes generation of nonuniform random variates from Lipschitz-continuous densities using acceptance/rejection, and the class library ranlip which implements this method. It is assumed that the required distribution has Lipschitz-continuous density, which is either given analytically or as a black box. The algorithm builds a piecewise constant upper approximation to the density (the hat function), using a large number of its values and subdivision of the domain into hyperrectang... Title of program: Ranlip Catalogue Id: ADVP_v1_0 Nature of problem This program allows one to generate nonuniform random vectors from a variety of distributions (especially multimodal), using acceptance/rejection approach. Suitable for non-standard distributions for up to five variables. Versions of this program held in the CPC repository in Mendeley Data ADVP_v1_0; Ranlip; 10.1016/j.cpc.2005.03.105 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/2yrtxfznvf.1
title: Improved algorithm for calculating the Chandrasekhar function

description: Abstract Theoretical models of electron transport in condensed matter require an effective source of the Chandrasekhar H ( x , o m e g a ) function. A code providing the H ( x , o m e g a ) 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 s... Title of program: CHANDRAS_v2 Catalogue Id: AEMC_v2_0 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. Versions of this program held in the CPC repository in Mendeley Data AEMC_v1_0; CHANDRAS; 10.1016/j.cpc.2012.02.022 AEMC_v2_0; CHANDRAS_v2; 10.1016/j.cpc.2012.08.020 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/45wfn5ns32.1
title: Computation of the surface electron-energy-loss spectrum in specular geometry for an arbitrary plane-stratified medium

description: 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)
DOI: 10.17632/4bg8y9thpf.1
title: lsjk—a C++ library for arbitrary-precision numeric evaluation of the generalized log-sine functions

description: Abstract Generalized log-sine functions Ls j ( k ) ( θ ) appear in higher order ɛ-expansion of different Feynman diagrams. We present an algorithm for the numerical evaluation of these functions for real arguments. This algorithm is implemented as a C++ library with arbitrary-precision arithmetics for integer 0 ⩽ k ⩽ 9 and j ⩾ 2 . Some new relations and representations of the generalized log-sine functions are given. Title of program: lsjk Catalogue Id: ADVS_v1_0 Nature of problem Numerical evaluation of the generalized log-sine functions for real argument in the region 0 &lt; θ &lt; π. These functions appear in Feynman integrals. Versions of this program held in the CPC repository in Mendeley Data ADVS_v1_0; lsjk; 10.1016/j.cpc.2005.04.013 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/4pgc3zcs7w.1
title: Fortran code for SU(3) lattice gauge theory with and without MPI checkerboard parallelization

description: Abstract We document plain Fortran and Fortran MPI checkerboard code for Markov chain Monte Carlo simulations of pure SU(3) lattice gauge theory with the Wilson action in D dimensions. The Fortran code uses periodic boundary conditions and is suitable for pedagogical purposes and small scale simulations. For the Fortran MPI code two geometries are covered: the usual torus with periodic boundary conditions and the double-layered torus as defined in the paper. Parallel computing is performed on checkerb... Title of program: STMC2LSU3MPI Catalogue Id: AEMJ_v1_0 Nature of problem Physics of pure SU(3) Quantum Field Theory (QFT). This is relevant for our understanding of Quantum Chromodynamics (QCD). It includes the glueball spectrum, topological properties and the deconfining phase transition of pure SU(3) QFT. For instance, Relativistic Heavy Ion Collision (RHIC) experiments at the Brookhaven National Laboratory provide evidence that quarks confined in hadrons undergo at high enough temperature and pressure a transition into a Quark-Gluon Plasma (QGP). Investigations of ... Versions of this program held in the CPC repository in Mendeley Data AEMJ_v1_0; STMC2LSU3MPI; 10.1016/j.cpc.2012.03.021 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/4r49pr5pkh.1
title: Distorted wave Born approximation for nuclear reactions

description: Title of program: DWBA-VENUS Catalogue Id: ABOH_v1_0 Nature of problem The program DWBA-VENUS assembles the quantities needed to compute the transition amplitude for a given direct nuclear reaction in the distorted-wave Born approximation. ... CORRECTION SUMMARY: Vol:Year:Page 3:1972:275 "000A CORRECTION 01/03/72" "Distorted wave Born approximation for nuclear reactions. (C.P.C. 2(1971)94)." T. Tamura; W.R. Coker; F. Rybicki Note: correction instructions are contained in source code Versions of this program held in the CPC repository in Mendeley Data ABOH_v1_0; DWBA-VENUS; 10.1016/0010-4655(71)90019-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/4xn7xw3pvz.1
title: MSTor version 2013: A new version of the computer code for the multi-structural torsional anharmonicity, now with a coupled torsional potential

description: Abstract We present an improved version of the MSTor program package, which calculates partition functions and thermodynamic functions of complex molecules involving multiple torsions; the method is based on either a coupled torsional potential or an uncoupled torsional potential. The program can also carry out calculations in the multiple-structure local harmonic approximation. The program package also includes seven utility codes that can be used as stand-alone programs to calculate reduced moment o... Title of program: MSTor Catalogue Id: AEMF_v2_0 Nature of problem Calculation of the partition functions and thermodynamic functions (standard-state energy, enthalpy, entropy, and free energy as functions of temperatures) of complex molecules involving multiple torsional motions. Versions of this program held in the CPC repository in Mendeley Data AEMF_v1_0; MSTor; 10.1016/j.cpc.2012.03.007 AEMF_v2_0; MSTor; 10.1016/j.cpc.2013.03.011 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/65dvpkdrvs.1
title: AFMM: A molecular mechanics force field vibrational parametrization program

description: Abstract AFMM (Automated Frequency Matching Method) is a program package for molecular mechanics force field parametrization. The method used fits the molecular mechanics potential function to both vibrational frequencies and eigenvector projections derived from quantum chemical calculations. The program optimizes an initial parameter set (either pre-existing or using chemically-reasonable estimation) by iteratively changing them until the optimal fit with the reference set is obtained. By implementin... Title of program: AFMM Catalogue Id: ADUZ_v1_0 Nature of problem Molecular mechanics force field parametrization. Versions of this program held in the CPC repository in Mendeley Data ADUZ_v1_0; AFMM; 10.1016/j.cpc.2004.12.005 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/6srvb8f3f2.1
title: MCMC2 (version 1.1.1): A Monte Carlo code for multiply charged clusters

description: Abstract This new version of the MCMC^2program for modeling the thermodynamic and structural properties of multiply-charged clusters fixes some minor bugs present in earlier versions. A figure representing the required RAM per replica as a function of the cluster size (N&20000) is also provided as benchmark. Title of program: MCMC<sup>2</sup> Catalogue Id: AENZ_v1_2 Nature of problem We provide a general parallel code to investigate structural and thermodynamic properties of multiply charged clusters. Versions of this program held in the CPC repository in Mendeley Data AENZ_v1_0; MCMC<sup>2</sup>; 10.1016/j.cpc.2012.10.023 AENZ_v1_1; MCMC<sup>2</sup>; 10.1016/j.cpc.2013.09.026 AENZ_v1_2; MCMC<sup>2</sup>; 10.1016/j.cpc.2015.06.017 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/j9dbwmv8s7.1
title: Bound → continuum intensities — A computer program for calculating absorption coefficients, emission intensities or (golden rule) predissociation rates

description: Abstract This paper describes a program for calculating the bound → continuum transition intensities associated with photodissociation, spontaneous emission or predissociation, of a diatomic molecule. If desired, it may also perform least-squares fits to experimental data to determine parameters characterizing the transition moment (coupling function) and/or final-state potential energy function(s). Title of program: BCONT Catalogue Id: ABHC_v1_0 Nature of problem This program calculates the bound -&gt; continuum transition intensities associated with photodissociation, spontaneous emission or predissociation from vibration-rotation levels of a single (bound) initial-state potential into continuum levels of one or two distinct final electronic states, and if desired, fits to experimental data to determine parameters characterizing the final-state potential and/or transition coupling functions. Versions of this program held in the CPC repository in Mendeley Data ABHC_v1_0; BCONT; 10.1016/0010-4655(89)90113-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/pv6j72xvvg.1
title: Molecular t-matrices for Low-Energy Electron Diffraction (TMOL v1.1)

description: Abstract We describe a FORTRAN-90 program that computes scattering t-matrices for a molecule. These can be used in a Low-Energy Electron Diffraction program to solve the molecular structural problem very efficiently. The intramolecular multiple scattering is computed within a Dyson-like approach, using free space Green propagators in a basis of spherical waves. The advantage of this approach is related to exploiting the chemical identity of the molecule, and to the simplicity to translate and rotate t... Title of program: TMOL Catalogue Id: ADUF_v1_0 Nature of problem We describe the FORTRAN-90 program TMOL (v1.1) for the computation of non-diagonal scattering t-matrices for molecules or any other poly-atomic sub-unit of surface structures. These matrices can be used in an standard Low-Energy Electron Diffraction program, such as LEED90 or CLEED. Versions of this program held in the CPC repository in Mendeley Data ADUF_v1_0; TMOL; 10.1016/j.cpc.2004.05.003 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/svzg47bnnp.1
title: Numerical calculation of helicity amplitudes for processes involving massive fermions

description: Abstract A method for numerical calculation of Feynman amplitudes is developed. The method is applicable to processes involving massive fermions. Moreover, complete tree level amplitudes for the process e^- e^+ →μ^- μ^+ λ are presented in the framework of the proposed method. Title of program: CHANEL Catalogue Id: ABLT_v1_0 Nature of problem In high energy physics, it is important to evaluate higher order contributions. However, calculations of higher order corrections are quite complicated in the framework of the standard method based on squaring the amplitudes and summing over spin states. More efficient ways to calculate cross sections for complicated sets of Feynman diagrams are desired. Versions of this program held in the CPC repository in Mendeley Data ABLT_v1_0; CHANEL; 10.1016/0010-4655(90)90142-N ABLT_v2_0; CHANEL VERSION 2; 10.1016/0010-4655(91)90058-S This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/yfm65w4m46.1
title: The code LINDA: A Monte Carlo reaction simulation for correlated fragments and evaporation residues formed in nuclear reactions

description: Title of program: LINDA Catalogue Id: ABPO_v1_0 Nature of problem The code LINDA is a Monte Carlo reaction simulation for fission-like products and evaporation residues from complex nuclear processes such as complete fusion, incomplete fusion, fission and deeply inelastic reactions. In these reactions it is important to consider the combined kinematic effects of the distributions in mass, energy and angle for the heavy fragments. In addition, the final properties of the heavy fragments depend on the summation of recoil kicks from the emission of light particle ... Versions of this program held in the CPC repository in Mendeley Data ABPO_v1_0; LINDA; 10.1016/0010-4655(85)90068-2 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)