cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/hshf2vrvfc.1
title: Program to calculate generalized Talmi-Moshinsky coefficients of 3-body and 4-body systems

description: Title of program: GAN Catalogue Id: ACDO_v1_0 Nature of problem Transformation coefficients relate the h.o. product states having arguments associated with different sets of Jacobi coordinates of 3- body and 4-body systems with arbitrary masses. Versions of this program held in the CPC repository in Mendeley Data ACDO_v1_0; GAN; 10.1016/0010-4655(85)90067-0 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/j83twwd6dw.1
title: A highly optimized code for calculating atomic data at neutron star magnetic field strengths using a doubly self-consistent Hartree–Fock–Roothaan method

description: Abstract Our previously published code for calculating energies and bound–bound transitions of medium-Z elements at neutron star magnetic field strengths [D. Engel, M. Klews, G. Wunner, Comput. Phys. Comm. 180 (2009) 302–311] was based on the adiabatic approximation. It assumes a complete decoupling of the (fast) gyration of the electrons under the action of the magnetic field and the (slow) bound motion along the field under the action of the Coulomb forces. For the single-particle orbitals this impl... Title of program: HFFERII Catalogue Id: AECC_v2_0 Nature of problem Quantitative modellings of features observed in the X-ray spectra of isolated magnetic neutron stars are hampered by the lack of sufficiently large and accurate databases for atoms and ions up to the last fusion product, iron, at strong magnetic field strengths. Our code is intended to provide a powerful tool for calculating energies and oscillator strengths of medium-Z atoms and ions at neutron star magnetic field strengths with sufficient accuracy in a routine way to create such databases. Versions of this program held in the CPC repository in Mendeley Data AECC_v1_0; HFFEM; 10.1016/j.cpc.2008.09.008 AECC_v2_0; HFFERII; 10.1016/j.cpc.2012.02.011 AECC_v2_1; HFFERII; 10.1016/j.cpc.2014.02.007 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/mgyk958ttn.1
title: Scilab software package for the study of dynamical systems

description: Abstract This work presents a new software package for the study of chaotic flows and maps. The codes were written using Scilab, a software package for numerical computations providing a powerful open computing environment for engineering and scientific applications. It was found that Scilab provides various functions for ordinary differential equation solving, Fast Fourier Transform, autocorrelation, and excellent 2D and 3D graphical capabilities. The chaotic behaviors of the nonlinear dynamics syste... Title of program: Chaos Catalogue Id: AEAP_v1_0 Nature of problem Any physical model containing linear or nonlinear ordinary differential equations(ODE). Versions of this program held in the CPC repository in Mendeley Data AEAP_v1_0; Chaos; 10.1016/j.cpc.2008.01.002 AEAP_v2_0; Chaos v2.0; 10.1016/j.cpc.2009.07.005 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/ngxdg6jc36.1
title: Efficient tool flow for 3D photovoltaic modelling

description: Abstract Performance predictions and optimisation strategies in current nanotechnology-based photovoltaic (PV) require simulation tools that can efficiently and accurately compute optical and electrical performance parameters of intricate 3D geometrical structures. Due to the complexity of each type of simulation it is often the case that a single package excels in either optical or electrical modelling, and the other remains a bottleneck. In this work, an efficient tool flow is described in order to ... Title of program: Interfacing_Lumerical_Sentaurus Catalogue Id: AEWK_v1_0 Nature of problem Create a tool flow that models complex fabrication techniques,as well as accurate and efficient optical and electrical simulations for photovoltaic simulations. Versions of this program held in the CPC repository in Mendeley Data AEWK_v1_0; Interfacing_Lumerical_Sentaurus; 10.1016/j.cpc.2015.03.016 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/pr2hbjynft.1
title: Micro/mini computer program for calculating the square root of rationals at arbitrary precision

description: Title of program: RATRT, REDUSE Catalogue Id: ACEQ_v1_0 Nature of problem Calculation of square roots of arbitrary rational numbers using multiple-word number precision. Versions of this program held in the CPC repository in Mendeley Data ACEQ_v1_0; RATRT, REDUSE; 10.1016/0010-4655(83)90004-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/pr87x8ctwv.1
title: Formint — A program for the classification of integrable nonlinear evolution equations

description: Title of program: FORMINT Catalogue Id: ACDJ_v1_0 Nature of problem Classification of formally integrable evolution equations allows onw to derive all the equations with the property of nontrivial Lie-Backlund algebra or/and infinite series of nontrivial conservation laws. Some of these equations are interesting from the physical point of view due to their soliton solutions. Versions of this program held in the CPC repository in Mendeley Data ACDJ_v1_0; FORMINT; 10.1016/0010-4655(85)90007-4 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/s6byctpvzd.1
title: COULCC: A continued-fraction algorithm for Coulomb functions of complex order with complex arguments

description: Title of program: COULCC Catalogue Id: ACDP_v1_0 Nature of problem The routine COULCC calculates both the oscillating and the exponentially varying Coulomb wave functions, and their radial derivatives, for complex eta(Sommerfeld parameter), ... CORRECTION SUMMARY: Vol:Year:Page 159:2004:241 "000A CORRECTION 20/04/04" "COULCC: a continued-fraction algorithm for Coulomb functions of complex order with complex arguments." I.J. Thompson Note: correction instructions are contained in source code Versions of this program held in the CPC repository in Mendeley Data ACDP_v1_0; COULCC; 10.1016/0010-4655(85)90025-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/t7mwf7dng5.1
title: GRAPE-Dilepton (Version 1.1) A generator for dilepton production in ep collisions

description: Abstract GRAPE-Dilepton is a Monte Carlo event generator for dilepton production in ep collisions. The cross-section calculation is based on the exact matrix elements in the electroweak theory at tree level. The dilepton productions via γγ, γZ^0 , Z^0 Z^0collisions and via photon internal conversion are taken into account. In addition, the effects of the Z^0on/off-shell production are also included. The relevant Feynman amplitudes are generated by the automatic calculation system GRACE. The calcul... Title of program: GRAPE-Dilepton (v1.1) Catalogue Id: ADNR_v1_0 Nature of problem A precise estimation of the cross-section of the electroweak dilepton production in ep collisions is required in various physics analyses, where 8~48 Feynman diagrams can contribute. Versions of this program held in the CPC repository in Mendeley Data ADNR_v1_0; GRAPE-Dilepton (v1.1); 10.1016/S0010-4655(00)00246-0 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/tj4gnc8wfw.1
title: Number of states of unitary group representations

description: Title of program: KOSNUM Catalogue Id: ACDT_v1_0 Nature of problem To find the number of states and index classes for unitary group representations as a function of the labelling frames and distribution of numerals. Versions of this program held in the CPC repository in Mendeley Data ACDT_v1_0; KOSNUM; 10.1016/0010-4655(85)90062-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/zh844pd3v7.1
title: Procedures for analytical and numerical calculation of Coulombic one- and two-centre integrals

description: Abstract The fourier transform method for calculation of atomic and molecular two-centre integrals is used to calculate both analytically and numerically one- and two- centre Coulombic integrals. The subroutines are programmed in Fortran and based on a previously published code, using algebraic manipulation techniques. The present package can be directly included in atomic-collision or molecular-structure codes. Title of program: JANAL Catalogue Id: ACBW_v1_0 Nature of problem Analytical Calculation of one and two-centre Coulombic coupling matrix elements for atomic and molecular purposes based on Fourier transform method. Versions of this program held in the CPC repository in Mendeley Data ACBW_v1_0; JANAL; 10.1016/0010-4655(92)90054-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/zx6zdx4j98.1
title: XQCAT: eXtra Quark Combined Analysis Tool

description: Abstract XQCAT (eXtra Quark Combined Analysis Tool) is a tool aimed at determining exclusion confidence levels for scenarios of new physics characterised by the presence of one or multiple heavy extra quarks which interact through Yukawa couplings with any of the Standard Model quarks. The code uses a database of efficiencies for pre-simulated processes of QCD-induced pair production of extra quarks and their subsequent on-shell decays. In the version 1.2 of XQCAT the efficiencies have been computed f... Title of program: XQCAT Catalogue Id: AEXS_v1_0 Nature of problem Experimental searches of new heavy extra quarks (XQs) usually consider minimal extensions of the Standard Model (SM) with only one XQ representation which couples only to the third generation SM quarks or only to the SM light quark families. In contrast, various theoretically-motivated scenarios of new physics predict a new quark sector, i.e. more than one new quark, with general couplings to SM quarks. Notable examples are composite Higgs models or universal extra-dimensions. Hence, recasting e ... Versions of this program held in the CPC repository in Mendeley Data AEXS_v1_0; XQCAT; 10.1016/j.cpc.2015.08.016 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/2hkjb7t4sc.1
title: PHASE-OTI: A pre-equilibrium model code for nuclear reactions calculations

description: Abstract The present work focuses on a pre-equilibrium nuclear reaction code (based on the one, two and infinity hypothesis of pre-equilibrium nuclear reactions). In the PHASE-OTI code, pre-equilibrium decays are assumed to be single nucleon emissions, and the statistical probabilities come from the independence of nuclei decay. The code has proved to be a good tool to provide predictions of energy-differential cross sections. The probability of emission was calculated statistically using bases of hyb... Title of program: PHASE OTI Catalogue Id: AEDN_v1_0 Nature of problem Calculation of the differential cross section for nucleon induced nuclear reaction in the framework of pre-equilibrium emission model. Versions of this program held in the CPC repository in Mendeley Data AEDN_v1_0; PHASE OTI; 10.1016/j.cpc.2009.03.015 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/4vn7x7xw6z.1
title: MSPHD: A full multiple scattering code for low energy photoelectron diffraction

description: Abstract We describe a Full Multiple Scattering (MS) code for the calculation of photoelectron diffraction (PD) patterns from solid surfaces. The use of a complex potential allows the calculation of complex phase shifts which describe realistically the damping of the electronic wave during its path to the detector. Full convergence in the scattering path expansion due to the inversion of the multiple scattering matrix makes this method particularly reliable in the surface sensitive energy range of the... Title of program: MSPHD Catalogue Id: ADMR_v1_0 Nature of problem Calculation of angle resolved and/or photon energy dependent photoemission from clean and adsorbed surfaces. Versions of this program held in the CPC repository in Mendeley Data ADMR_v1_0; MSPHD; 10.1016/S0010-4655(00)00145-4 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/6jz3575gwc.1
title: An object oriented Python interface for atomistic simulations

description: Abstract Programmable simulation environments allow one to monitor and control calculations efficiently and automatically before, during, and after runtime. Environments directly accessible in a programming environment can be interfaced with powerful external analysis tools and extensions to enhance the functionality of the core program, and by incorporating a flexible object based structure, the environments make building and analysing computational setups intuitive. In this work, we present a classi... Title of program: Pysic Catalogue Id: AEYE_v1_0 Nature of problem Automated simulation control, interaction tuning and an intuitive interface for running atomistic simulations. Versions of this program held in the CPC repository in Mendeley Data AEYE_v1_0; Pysic; 10.1016/j.cpc.2015.09.010 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/6nbnk8svzc.1
title: Accelerating Monte Carlo simulations with an NVIDIA® graphics processor

description: Abstract Modern graphics cards, commonly used in desktop computers, have evolved beyond a simple interface between processor and display to incorporate sophisticated calculation engines that can be applied to general purpose computing. The Monte Carlo algorithm for modelling photon transport in turbid media has been implemented on an NVIDIA^®8800gt graphics card using the CUDA toolkit. The Monte Carlo method relies on following the trajectory of millions of photons through the sample, often taking h... Title of program: Phoogle-C/Phoogle-G Catalogue Id: AEEB_v1_0 Nature of problem The Monte Carlo technique is an effective algorithm for exploring the propagation of light in turbid media. However, accurate results require tracing the path of many photons within the media. The independence of photons naturally lends the Monte Carlo technique to implementation on parallel architectures. Generally, parallel computing can be expensive, but recent advances in consumer grade graphics cards have opened the possibility of high-performance desktop parallel-computing. Versions of this program held in the CPC repository in Mendeley Data AEEB_v1_0; Phoogle-C/Phoogle-G; 10.1016/j.cpc.2009.05.013 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/6ypjdxzpcd.1
title: Helac-Phegas: A generator for all parton level processes

description: Abstract The updated version of the Helac-Phegas^1 1URL: http://www.cern.ch/helac-phegas. event generator is presented. The matrix elements are calculated through Dyson-Schwinger recursive equations using color connection representation. Phase-space generation is based on a multichannel approach, including optimization. Helac-Phegas generates parton level events with all necessary information, in the most recent Les Houches Accord format, for the study of any process within the Standard Model in hadro... Title of program: HELAC-PHEGAS Catalogue Id: ADMS_v2_0 Nature of problem One of the most striking features of final states in current and future colliders is the large number of events with several jets. Being able to predict their features is essential. To achieve this, the calculations need to describe as accurately as possible the full matrix elements or the underlying hard processes. Even at leading order, perturbation theory based on Feynman graphs runs into computational problems, since the number of graphs contributing to the amplitude grows as n!. Versions of this program held in the CPC repository in Mendeley Data ADMS_v1_0; HELAC; 10.1016/S0010-4655(00)00151-X ADMS_v2_0; HELAC-PHEGAS; 10.1016/j.cpc.2009.04.023 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/b5hrv84hw6.1
title: DRAGON: Monte Carlo generator of particle production from a fragmented fireball in ultrarelativistic nuclear collisions

description: Abstract A Monte Carlo generator of the final state of hadrons emitted from an ultrarelativistic nuclear collision is introduced. An important feature of the generator is a possible fragmentation of the fireball and emission of the hadrons from fragments. Phase space distribution of the fragments is based on the blast wave model extended to azimuthally non-symmetric fireballs. Parameters of the model can be tuned and this allows to generate final states from various kinds of fireballs. A facultative o... Title of program: DRAGON Catalogue Id: AEDK_v1_0 Nature of problem Deconfined matter produced in ultrarelativistic nuclear collisions expands and cools down and eventually returns into the confined phase. If the expansion is fast, the fireball could fragment either due to spinodal decomposition or due to suddenly arising bulk viscous force. Particle abundances are reasonably well described with just a few parameters within the statistical approach. Momentum spectra integrated over many events can be interpreted as produced from an expanding and locally thermali ... Versions of this program held in the CPC repository in Mendeley Data AEDK_v1_0; DRAGON; 10.1016/j.cpc.2009.02.019 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/cpcmptg8fm.1
title: A Fortran program for the calculation of hyperfine structure and stark effect in the rotational transition of a 2Σ diatomic molecule

description: Title of program: DBLSIG Catalogue Id: ACDC_v1_0 Nature of problem Calculation of hyperfine structure (magnetic and nulcear quadrupole) and Stark effect in open shell doublet sigma ground state diatomic molecule by the method of diagonalization of energy Hamiltonian. Versions of this program held in the CPC repository in Mendeley Data ACDC_v1_0; DBLSIG; 10.1016/0010-4655(84)90168-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/d3rwttck8y.1
title: Molecular associations from ab initio pair potentials

description: Abstract A method of building up stable molecular associations by using pair potentials from ab initio calculations is presented. The Matsuoka-Clementi-Yoshimine potential has been chosen to emulate the water-water interactions while 1-6-12 potentials are used to compute both solute-solvent and solute-solute interactions. Parameters for neutral-amino-acid-water and neutral- amino-acid-neutral-amino-acid interactions are provided by the program. Supermolecules are constructed by minimization of the int... Title of program: GEGIO Catalogue Id: ACBN_v1_0 Nature of problem The study of molecular associations from pair potentials obtained from ab initio calculations. Versions of this program held in the CPC repository in Mendeley Data ACBN_v1_0; GEGIO; 10.1016/0010-4655(91)90022-D This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/gzpgfst5h3.1
title: A reduce program for evaluating a Lax pair form

description: Title of program: COMMS Catalogue Id: ACDE_v1_0 Nature of problem To know the Lax pair for a given nonlinear evolution equation is important because it enables us to solve the initial value problem and leads to physical insight. Versions of this program held in the CPC repository in Mendeley Data ACDE_v1_0; COMMS; 10.1016/0010-4655(85)90009-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/h8dh7db9gm.1
title: Heuristic computation of the rovibrational G matrix in optimized molecule-fixed axes. Gmat 2.1

description: Abstract Gmat 2.1 is a program able to compute the rovibrational G matrix in different molecule-fixed axes extending the capabilities of Gmat 1.0. The present version is able to select optimal molecule-fixed axes minimizing the pure rotational kinetic elements, the rovibrational kinetic elements or both simultaneously. To such an end, it uses a hybrid minimization approach. Thus, it combines a global search heuristic based in simulated annealing with a gradient-free local minimization. As the previous... Title of program: Gmat 2.1 Catalogue Id: AECZ_v2_0 Nature of problem When building molecular rovibrational Hamiltonians, the kinetic terms depend on the molecule-fixed axes orientation. Thus, an appropriate orientation can significantly simplify the treatment of pure rotation and rovibrational coupling. The kinetic terms are collected in the rovibrational G matrix. Thus, selection of an appropriate molecule-fixed reference frame is equivalent to localize the axes that minimize specific G matrix elements. From this standpoint, three different kinds of molecule-fix ... Versions of this program held in the CPC repository in Mendeley Data AECZ_v1_0; Gmat; 10.1016/j.cpc.2009.01.006 AECZ_v2_0; Gmat 2.1; 10.1016/j.cpc.2010.04.016 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/mngvcycwsn.1
title: SEXIE 3.0 — an updated computer program for the calculation of coordination shells and geometries

description: Abstract We report a new version of our FORTRAN program SEXIE (ACBV). New features permit interfacing to related programs for EXAFS calculations (FEFF by J.J. Rehr et al.) and structure visualization (SCHAKAL by E. Keller). The code has been refined and the basis transformation matrix from fractional to cartesian coordinates has been corrected and made compatible with IUCr (International Union for Crystallography) standards. We discuss how to determine the correct space group setting and atom position... Title of program: SEXIE 3.0 Catalogue Id: ACBV_v2_0 [ACTT] Nature of problem Calculation of coordination shells and geometries around a central atom in a crystal structure and presentation in a form suitable for EXAFS data interpretation and refinement. Versions of this program held in the CPC repository in Mendeley Data ACBV_v1_0; SEXIE; 10.1016/0010-4655(92)90059-8 ACBV_v2_0; SEXIE 3.0; 10.1016/0010-4655(94)90128-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/n725th3kns.1
title: Integrals involved in the perturbation theory of a hydrogen-like system. I

description: Title of program: GREEN Catalogue Id: ACDH_v1_0 Nature of problem Computation of the first order corrections to wave functions and the second order corrections to energy of the nth bound state of a hydrogen-like system. Versions of this program held in the CPC repository in Mendeley Data ACDH_v1_0; GREEN; 10.1016/0010-4655(84)90171-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)