cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/m3mgfytfyf.1
title: SCT89: a computer code for atomic and molecular scattering from clean and adsorbate covered surfaces

description: Abstract We present the first version of SCT89, a general user-friendly program for performing molecular dynamics simulations of processes on metal surfaces. Incorporation of the recently developed MD/MC-CEM potential energy surface allows us to consistently treat systems containing up to four chemically distinct types of atoms. Techniques to efficiently calculate the interatomic forces from this complicated potential function are discussed in detail. Features such as interactively prompting for input... Title of program: SCT89 Catalogue Id: ACHV_v1_0 Nature of problem Dynamics of atoms and molecules interacting with clean and adsorbate covered metal surfaces. CORRECTION SUMMARY: Vol:Year:Page 0:unpublished:unpublished "000A CORRECTION 19/07/93" "Unpublished correction to SCT89: a computer code for atomic and molecular scattering from clean and adsorbate covered surfaces." D.E. Sanders; M.S. Stave; L.S. Perkins; A.E. DePristo Note: correction instructions are contained in source code Versions of this program held in the CPC repository in Mendeley Data ACHV_v1_0; SCT89; 10.1016/0010-4655(92)90118-I This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/xktw5m7d2m.1
title: QCMPI: A parallel environment for quantum computing

description: Abstract QCMPI is a quantum computer (QC) simulation package written in Fortran 90 with parallel processing capabilities. It is an accessible research tool that permits rapid evaluation of quantum algorithms for a large number of qubits and for various “noise” scenarios. The prime motivation for developing QCMPI is to facilitate numerical examination of not only how QC algorithms work, but also to include noise, decoherence, and attenuation effects and to evaluate the efficacy of error correction sche... Title of program: QCMPI Catalogue Id: AECS_v1_0 Nature of problem Analysis of quantum computation algorithms and the effects of noise. Versions of this program held in the CPC repository in Mendeley Data AECS_v1_0; QCMPI; 10.1016/j.cpc.2008.11.021 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/3tdxw27mdb.1
title: hepawk — A language for scanning high energy physics events

description: Abstract We present the programming language hepawk, designed for convenient scanning of data structures arising in the simulation of high energy physics events. The interpreter for this language has been inplemented in FORTRAN-77, therefore hepawk runs on any machine with a FORTRAN-77 compiler. Title of program: HEPAWK Catalogue Id: ACHB_v1_0 Nature of problem Developing a Monte Carlo event generator for high energy physics requires extensive testing by analyzing its output. Versions of this program held in the CPC repository in Mendeley Data ACHB_v1_0; HEPAWK; 10.1016/0010-4655(92)90096-H This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/5jwmcybbhn.1
title: A Maple package for verifying ultradiscrete soliton solutions

description: Abstract We present a computer algebra program for verifying soliton solutions of ultradiscrete equations in which both dependent and independent variables take discrete values. The package is applicable to equations and solutions that include the max function. The program is implemented using Maple software. Title of program: Ultde Catalogue Id: AEDB_v1_0 Nature of problem The existence of multi-soliton solutions strongly suggest the integrability of nonlinear evolution equations. However enormous calculation is required to verify multi-soliton solutions of ultradiscrete equations. The use of computer algebra can be helpful in such calculations. Versions of this program held in the CPC repository in Mendeley Data AEDB_v1_0; Ultde; 10.1016/j.cpc.2009.01.009 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/5sb459pj86.1
title: carlomat, version 2 of the program for automatic computation of lowest order cross sections

description: Abstract Version 2 of carlomat, a program for automatic computation of the lowest order cross sections of multiparticle reactions, is described. The substantial modifications with respect to version 1 of the program include: generation of a single phase space parameterization for the Feynman diagrams of the same topology, an interface to parton density functions, improvement of the color matrix computation, the Cabibbo–Kobayashi–Maskawa mixing in the quark sector, the effective models including scalar... Title of program: carlomat, version 2.0 Catalogue Id: AEDQ_v2_0 Nature of problem Leading order predictions for reactions of two particle scattering into a final state with up to 10 particles within the Standard Model and some effective models. Versions of this program held in the CPC repository in Mendeley Data AEDQ_v1_0; carlomat; 10.1016/j.cpc.2009.03.011 AEDQ_v2_0; carlomat, version 2.0; 10.1016/j.cpc.2013.08.023 AEDQ_v3_0; carlomat, version 3.0; 10.1016/j.cpc.2015.06.013 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/6hst7xhpjg.1
title: HNCR — a program to calculate the structure and thermodynamics of binary mixtures of charged hard spheres

description: Abstract HNCR is a program to determine the structure and thermodynamics of the primitive model of electrolytes, i.e. binary mixtures of charged hard spheres with arbitrary sizes and charges. This is achieved by solving the hypernetted chain equation by means of a hybrid Newton-Raphson procedure. The algorithm used is both fast and stable, and it is particularly useful for calculations involving a wide range of temperatures or concentrations for a given system. Title of program: HNCR Catalogue Id: ACGL_v1_0 Nature of problem The problem is the calculation of the correlation functions in a binary mixture of charged hard spheres with arbitrary sizes and charges (primitive model of electrolytes). From these, the thermodynamic properties of the system (internal energy, thermodynamics potentials, pressure and isothermal compressibility) are evaluated. Versions of this program held in the CPC repository in Mendeley Data ACGL_v1_0; HNCR; 10.1016/0010-4655(92)90180-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/97pt26czy8.1
title: KRONOS — A Monte Carlo event generator for higher order electromagnetic radiative corrections to deep inelastic scattering at HERA

description: Abstract We present the Monte Carlo even generator KRONOS for deep inelastic lepton-hadron scattering at HERA. KRONOS focusses on the description of electromagnetic corrections beyond the existing fixed order calculations. Title of program: KRONOS Catalogue Id: ACHC_v1_0 Nature of problem Higher order leading logarithmic QED radiative corrections to high energy scattering of leptons off protons. Versions of this program held in the CPC repository in Mendeley Data ACHC_v1_0; KRONOS; 10.1016/0010-4655(92)90095-G This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/j2fhmszg85.1
title: NDL-v2.0: A new version of the numerical differentiation library for parallel architectures

description: Abstract We present a new version of the numerical differentiation library (NDL) used for the numerical estimation of first and second order partial derivatives of a function by finite differencing. In this version we have restructured the serial implementation of the code so as to achieve optimal task-based parallelization. The pure shared-memory parallelization of the library has been based on the lightweight OpenMP tasking model allowing for the full extraction of the available parallelism and effi... Title of program: NDL-v2.0 Catalogue Id: AEDG_v2_0 Nature of problem The numerical estimation of derivatives at several accuracy levels is a common requirement in many computational tasks, such as optimization, solution of nonlinear systems, sensitivity analysis. For a large number of scientific and engineering applications, the underlying functions correspond to simulation codes for which analytical estimation of derivatives is difficult or almost impossible. A parallel implementation that exploits systems with multiple CPUs is very important for large scale and ... Versions of this program held in the CPC repository in Mendeley Data AEDG_v1_0; NDL (Numerical Differentiation Library); 10.1016/j.cpc.2009.02.004 AEDG_v2_0; NDL-v2.0; 10.1016/j.cpc.2014.04.002 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/n9kxwhyhjf.1
title: A new FORTRAN program for the CFP's of a system with identical bosons

description: Abstract A simple FORTRAN program called CFPSIB, which determines coefficients of fractional parentage (CFP) for a system with identical bosons, is introduced. By using the new recurrent relation of the CFP directly labelled by seniority and the analytical formulae of the multiplicity of an irreducible representation (irrep) of group O (3) in an irrep of group O (N), the program is faster and more efficient for a system with a relatively large number of bosons. Title of program: CFPSIB Catalogue Id: ACGW_v1_0 Nature of problem The program calculates all the coefficients of fractional parentage (CFP) of a boson system, by using the recurrent relation with well defined seniority. CFP's are the expansion coefficients of symmetrised n-body wave functions in terms of symmetrised (n-1)-body wave functions and the wave function of the nth particle. It is of fundamental importance in constructing the many-particle wave function with well defined permutational symmetry and total angular momentum, and in calculating the reduced ... 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/x82hgbjt36.1
title: Parallel computation of recoupling coefficients using transputers

description: Abstract Parallel algorithms for the computation of angular momentum recoupling coefficients are discussed. The first situation where parallelisation has a remarkable impact is for the computation of the 9-j coefficient. A parallel program in C for the numerical calculation of the 9-j coefficient is presented and compared with sequential programs in C. Title of program: NINEJPAR Catalogue Id: ACJE_v1_0 Nature of problem A parallel program calculates the 9-j coefficient (also called the ls-jj transformation coefficient) using the single sum over the product of three 6-j coefficients formula. This coefficient arises in the recoupl- ing of four angular momenta, which can be coupled either using the Russell-Saunders scheme or the jj-coupling scheme. It is of fundamental importance in the evaluation of matrix elements which occur in nuclear, atomic and molecular physics. Versions of this program held in the CPC repository in Mendeley Data ACJE_v1_0; NINEJPAR; 10.1016/0010-4655(92)90015-Q This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/x89n3k9tg3.1
title: HASPRNG: Hardware Accelerated Scalable Parallel Random Number Generators

description: Abstract The Scalable Parallel Random Number Generators library (SPRNG) supports fast and scalable random number generation with good statistical properties for parallel computational science applications. In order to accelerate SPRNG in high performance reconfigurable computing systems, we present the Hardware Accelerated SPRNG library (HASPRNG). Ported to the Xilinx University Program (XUP) and Cray XD1 reconfigurable computing platforms, HASPRNG includes the reconfigurable logic for Field Programma... Title of program: HASPRNG Catalogue Id: AEER_v1_0 Nature of problem Many computational science applications are able to consume large numbers of random numbers. For example, Monte Carlo simulations such as α-estimation are able to consume limitless random numbers for the computation as long as hardware resources for the computing are supported. Moreover, parallel computational science applications require independent streams of random numbers to attain statistically significant results. The SPRNG library provides this capability, but at a significant computation ... Versions of this program held in the CPC repository in Mendeley Data AEER_v1_0; HASPRNG; 10.1016/j.cpc.2009.07.002 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/zs3ggyvrnf.1
title: The package PAKPDF 1.1 of parametrizations of parton distribution functions in the proton

description: Abstract A FORTRAN package containing parametrizations of parton distribution functions (PDFs) in the proton is described. It allows an easy access to PDFs provided by several recent parametrizations and to some parameters characterizing particular parametrization. Some comments about the use of various parametrizations are also included. Title of program: PAKPDF 1.1 Catalogue Id: ACGU_v1_0 Nature of problem In the framework of the QCD Improved Parton Model parton distribution functions play a basic role enabling to relate theoretically calculated hardpartonic cross section with experimentally measured one. Their specific features determine the behaviour of hadronic cross sections at high energies. The accurate knowlegde of PDFS is important especially in precision studies of the Standard Model, in estimating possible sources of background in search for New Physics and in predictions for forthcoming ... Versions of this program held in the CPC repository in Mendeley Data ACGU_v1_0; PAKPDF 1.1; 10.1016/0010-4655(92)90174-W This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/ckpz6brdj6.1
title: A reliable and fast method for the solution of Fredhol integral equations of the first kind based on Tikhonov regularization

description: Abstract In many physical and chemical applications one is faced with the problem of calculating the solution of a Fredholm integral equation of the first kind from noisy experimental data. For such problems a solution method based on Tikhonov regularization together with the computer program FTIKREG is presented. In contrast to other solution methods which are based on Tikhonov regularization especially the determination of the regularization parameter has been improved. This improvement leads to muc... Title of program: FTIKREG Catalogue Id: ACGH_v1_0 Nature of problem Experimental not accessible functions and distributions are often related to an experimental accessible quantity by a Fredholm integral equation of the first kind. Therefore the solution of the integral equation must be calculated from noisy experimental data, in order to determine such a function or distribution. Versions of this program held in the CPC repository in Mendeley Data ACGH_v1_0; FTIKREG; 10.1016/0010-4655(92)90132-I ACGH_v2_0; NLREG; 10.1016/0010-4655(93)90187-H ACGH_v3_0; GENEREG; 10.1016/S0010-4655(01)00217-X This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/csnrkjntkw.1
title: TRSS: a new version of program TRS for a different geometry

description: Abstract Quantum resonances in the bands of semiconductors under uniaxial stress provide very detailed information on the band parameters. However, the analysis of experimental data is difficult. Computer programs based on an adequate theoretical model make this task easier. Program TRSS calculates energy eigenvalues, wave functions and oscillator strengths for direct inter- and intraband dipole transitions. The magnetic field is applied parallel to the [001] crystal axis while the uniaxial stress is ... Title of program: TRSS Catalogue Id: ACGS_v1_0 Nature of problem An effective Hamiltonian constructed by invariant expansion is used to calculate Landau levels and wave functions in narrow-gap semiconductors with a zincblende or diamond lattice under uniaxial stress. It is based on an eightfold space of uppermost valence and lowest conduction bands at the center of the Brillouin zone and its vicinity. The wave functions are further used to calculate the oscillator strengths of direct inter- and intraband dipole transitions. Thus program TRSS is a valuable too ... Versions of this program held in the CPC repository in Mendeley Data ACGS_v1_0; TRSS; 10.1016/0010-4655(92)90175-X This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/fyc4w6f2wr.1
title: An improved version of the Green's function molecular dynamics method

description: Abstract This work presents an improved version of the Green's function molecular dynamics method (Kong et al., 2009; Campañá and Müser, 2004 [1,2]), which enables one to study the elastic response of a three-dimensional solid to an external stress field by taking into consideration only atoms near the surface. In the previous implementation, the effective elastic coefficients measured at the Γ-point were altered to reduce finite size effects: their eigenvalues corresponding to the acoustic modes were... Title of program: FixGFC/FixGFMD v1.12 Catalogue Id: AECW_v1_1 Nature of problem Green's function molecular dynamics (GFMD) is a coarse-graining method that enables one to investigate the full elastic response of an interface between a semi-infinite solid and a contact while taking only the surface atoms in the solid into consideration. The effect of long-range elastic deformations on the surface atoms from the semi-infinite solid is replaced by effective elastic interactions, thus reducing the problem from three dimensions to two dimensions without compromising the physical ... Versions of this program held in the CPC repository in Mendeley Data AECW_v1_0; FixGFC/FixGFMD; 10.1016/j.cpc.2008.12.035 AECW_v1_1; FixGFC/FixGFMD v1.12; 10.1016/j.cpc.2010.10.006 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/rb4jrvgy8s.1
title: Calculation of crystal potentials

description: Title of program: CRYSTAL POTENTIALS Catalogue Id: ACID_v1_0 Nature of problem The program constructs crystal potential for band structure calculations. CORRECTION SUMMARY: Vol:Year:Page 13:1977:225 "000A CORRECTION 23/02/77" "Calculation of crystal potentials. (C.P.C. 7(1974)207)." D.A. Papaconstantopoulos; W.R. Slaughter Note: correction instructions are contained in source code Versions of this program held in the CPC repository in Mendeley Data ACID_v1_0; CRYSTAL POTENTIALS; 10.1016/0010-4655(74)90090-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/x3w8mrsgnc.1
title: The Fedosov ∗-product in Mathematica

description: Abstract The computer program 'Fecom.nb' implementing the Fedosov *-product in Darboux coordinates is presented. It has been written in Mathematica 6.0 but it can be easily modified to be run in some earlier version of Mathematica. To optimize computations elements of the Weyl algebra are treated as polynomials. Several procedures which order the terms are included. Title of program: Fecom.nb Catalogue Id: AEBU_v2_0 Nature of problem Computing the *-product of the Weyl type in the Fedosov formalism in a Darboux chart Versions of this program held in the CPC repository in Mendeley Data AEBU_v1_0; Fecom.nb; 10.1016/j.cpc.2008.07.009 AEBU_v2_0; Fecom.nb; 10.1016/j.cpc.2009.10.022 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/zydk6xjzp8.1
title: QQ-onia package: a numerical solution to the Schrödinger radial equation for heavy quarkonium

description: Abstract This paper presents the basics of the QQ-onia package, a software based upon the Numerov O (h^6 ) method which can be used to solve the Schrödinger radial equation using a suitable potential V (r) for the heavy quarkonium system. This package also allows the analysis of relevant properties of those resonances such as the square of the wave functions at the origin, their corresponding derivatives for l ≠ 0 states, typical heavy-quark velocities, and mean square radii. Besides, it includes a to... Title of program: QQ-onia package Catalogue Id: AECQ_v1_0 Nature of problem Software to solve the Schrödinger radial equation using a suitable potential V (r) for the heavy quarkonium system, allowing to perform spectroscopy. It also allows the analysis of relevant quantities of those resonances such as the square of the wave functions at the origin, their corresponding derivatives for l ≠ 0 states, typical heavy-quark velocities, and mean square radii. The package is a (userfriendly) multipurpose tool for dealing with different heavy quarkonium systems, providing a way ... Versions of this program held in the CPC repository in Mendeley Data AECQ_v1_0; QQ-onia package; 10.1016/j.cpc.2008.11.011 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/3drjv4k68j.1
title: Improved version of parallel programming interface for distributed data with multiple helper servers

description: Abstract We present an improved version of the Parallel Programming Interface for Distributed Data with Multiple Helper Servers (PPIDDv2) library, which provides a common application programming interface that is based on the most frequently used functionality of both MPI-2 and GA. Compared with the previous version, the PPIDDv2 library introduces multiple helper servers to facilitate global data structures, and allows programmers to make heavy use of large global data structures efficiently. Title of program: PPIDDv2 Catalogue Id: AEEF_v2_0 Nature of problem Many scientific applications require management and communication of data that is global, and the standard MPI-2 protocol provides only low-level methods for the required one-sided remote memory access. Versions of this program held in the CPC repository in Mendeley Data AEEF_v1_0; PPIDD; 10.1016/j.cpc.2009.05.002 AEEF_v2_0; PPIDDv2; 10.1016/j.cpc.2011.03.020 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/k68dgb8y8b.1
title: GRADSPH: A parallel smoothed particle hydrodynamics code for self-gravitating astrophysical fluid dynamics

description: Abstract We describe the algorithms implemented in the first version of GRADSPH, a parallel, tree-based, smoothed particle hydrodynamics code for simulating self-gravitating astrophysical systems written in FORTRAN 90. The paper presents details on the implementation of the Smoothed Particle Hydro (SPH) description, where a gridless approach is used to model compressible gas dynamics. This is done in the conventional SPH way by means of ‘particles’ which sample fluid properties, exploiting interpolati... Title of program: GRADSPH 1.0 Catalogue Id: AECX_v1_0 Nature of problem evolution of a self-gravitating fluid. Versions of this program held in the CPC repository in Mendeley Data AECX_v1_0; GRADSPH 1.0; 10.1016/j.cpc.2008.12.041 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)