cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/prbmcxcrr3.1
title: APINetworks: A general API for the treatment of complex networks in arbitrary computational environments

description: Abstract The last decade witnessed a great development of the structural and dynamic study of complex systems described as a network of elements. Therefore, systems can be described as a set of, possibly, heterogeneous entities or agents (the network nodes) interacting in, possibly, different ways (defining the network edges). In this context, it is of practical interest to model and handle not only static and homogeneous networks but also dynamic, heterogeneous ones. Depending on the size and type of... Title of program: APINetworks 1.0 Catalogue Id: AEWZ_v1_0 Nature of problem The computational modelling and handling of complex systems, described as a network of interacting elements, is nowadays a topic of paramount importance. In the general case, it is necessary to represent static or dynamic, time dependent, sets of heterogeneous entities related through heterogeneous interactions. In turn, and depending on the size and nature of the problem, different computational approaches may be required. Thus, we can resort to sequential, parallel or distributed systems and t ... Versions of this program held in the CPC repository in Mendeley Data AEWZ_v1_0; APINetworks 1.0; 10.1016/j.cpc.2015.05.017 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/pswhtczjpx.1
title: A configuration interaction program

description: Abstract Given expressions for the evaluation of an interaction matrix, either in the non-relativistic LS formalism or the Breit-Pauli LSJ formalism, the MCHF_CI program determines some or all the eigenvalues and associated eigenvectors of the matrix. In the case of a relativistic calculation, the program will determine eigenvalues and eigenvectors for a range of J values. The mass correction may also be included in the evaluation of the interaction matrix. Title of program: MCHF_CI Catalogue Id: ABZZ_v1_0 Nature of problem This program is part of the MCHF atomic structure package [1] for bound state systems and computes energy levels in either the LS or LSJ scheme. A number of effects may be included. Versions of this program held in the CPC repository in Mendeley Data ABZZ_v1_0; MCHF_CI; 10.1016/0010-4655(91)90139-C This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/sr9g77cdv5.1
title: Atmospheric MUons from PArametric formulas: a fast GEnerator for neutrino telescopes (MUPAGE)

description: Abstract Neutrino telescopes will open, in the next years, new opportunities in observational high energy astrophysics. In these detectors, atmospheric muons from primary cosmic ray interactions in the atmosphere play an important role, because they provide the most abundant source of events for calibration and test. On the other side, they represent the major background source. In this paper a fast Monte Carlo generator (called MUPAGE) of bundles of atmospheric muons for underwater/ice neutrino teles... Title of program: MUPAGE Catalogue Id: AEBT_v1_0 Nature of problem Fast simulation of atmospheric muon bundles for underwater/ice neutrino telescopes. Versions of this program held in the CPC repository in Mendeley Data AEBT_v1_0; MUPAGE; 10.1016/j.cpc.2008.07.014 AEBT_v2_0; MUPAGE; 10.1016/j.cpc.2009.12.017 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/vbwdv9d96k.1
title: μ -diff: An open-source Matlab toolbox for computing multiple scattering problems by disks

description: Abstract The aim of this paper is to describe a Matlab toolbox, called μ -diff, for modeling and numerically solving two-dimensional complex multiple scattering by a large collection of circular cylinders. The approximation methods in μ -diff are based on the Fourier series expansions of the four basic integral operators arising in scattering theory. Based on these expressions, an efficient spectrally accurate finite-dimensional solution of multiple scattering problems can be simply obtained for compl... Title of program: μ-diff Catalogue Id: AEWH_v1_0 Nature of problem Modeling and simulation of two-dimensional multiple wave scattering by large clusters of circular cylinders for any frequency. The program is well-designed to manage highly accurate solutions for deterministic or random media, with various boundary conditions and physics properties of the scatterers. Pre- and post-processing facilities are designed specifically for these problems. Versions of this program held in the CPC repository in Mendeley Data AEWH_v1_0; μ-diff; 10.1016/j.cpc.2015.03.013 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/vsg6jbn23x.1
title: LASPE: a subroutine for generating straggling distributions for positrons and electrons

description: Abstract Computer codes used for analysis of data from high energy electron scattering experiments generally use the Rutherford cross-section based distribution derived by Landau to calculate the energy lost by electrons due to straggling. We have developed a FORTRAN program which evaluates straggling distributions incorporating Møller and Bhabha cross-sections. In e^-scattering analysis, this program can be used to evaluate the precision of existing Rutherford-based distributions. In addition, the ... Title of program: LASPE Catalogue Id: ACHD_v1_0 Nature of problem Calculation of energy-loss distributions due to straggling for electrons and positrons. Versions of this program held in the CPC repository in Mendeley Data ACHD_v1_0; LASPE; 10.1016/0010-4655(92)90093-E This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/vvs6mzkhxh.1
title: Global fit of ab initio potential energy surfaces: II.1. Tetraatomic systems ABCD

description: Abstract Global potential energy surfaces (GPES) for general tetraatomic molecular systems which fit ab initio data can be obtained preserving the accuracy of the ab initio points. The global fitting technique is based in a procedure for tetraatomic systems including the functional form previously proposed by the authors. The global fit obtained fulfills the stringent criteria needed for molecular dynamical calculations. The program writes out as output file a Fortran-77 program in a form such that th... Title of program: GFIT4C Catalogue Id: ADNB_v1_0 Nature of problem Given a set of ab initio points of a molecular system with N atoms, the problem is to obtain a global analytic (3N - 6)-dimensional representation of the corresponding adiabatic potential having all the symmetry properties of the system and satisfying the stringent criteria [1] needed in molecular dynamical calculations. In the part I of this series we have dealt with triatomic systems and three-dimensional (3D) representations. In the present part II.1 of this series we treat the ABCD class of ... Versions of this program held in the CPC repository in Mendeley Data ADNB_v1_0; GFIT4C; 10.1016/S0010-4655(00)00181-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/w88zprdmmj.1
title: The recursion method: Processing the continued fraction

description: Title of program: RECLIB Catalogue Id: ACDL_v1_0 Nature of problem Calculation of the local density of states and related quantities from the tridiagonalisation, or continued fraction, generated through the application of the recursion method. This may be for electronic or vibrational properties of any of the essentially locally interacting systems for which the recursion method is an appropriate way to solve the Schrodinger equation, i.e. in which nearer neighbour interactions dominate. Versions of this program held in the CPC repository in Mendeley Data ACDL_v1_0; RECLIB; 10.1016/0010-4655(84)90163-2 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/2v5xcxwk6f.1
title: Software for retrieval of aerosol particle size distribution from multiwavelength lidar signals

description: Abstract Software to retrieve profiles of aerosol particle size distribution (APSD) from multiwavelength lidar signals is presented. The approach consists in direct fit of artificial signal generated using predefined distribution to the experimental signals. Combination of two lognormal functions with a few free parameters is applied for the predefined APSD. The minimization technique allows finding lognormal function parameters which provide the best fit. The approach was tested on the experimental s... Title of program: APSD_Software Catalogue Id: AEXV_v1_0 Nature of problem Aerosol Particle Size Distribution (APSD) is a very signifficant function for evaluation of atmospheric optical properties. Remote determination of APSD might be performed with multiwavelength lidar. Retrieval of profiles of APSD from multiwavelength lidar signals is an example of ill-posed problem in the atmospheric physics (in the sense of Jacques Hadamard). Versions of this program held in the CPC repository in Mendeley Data AEXV_v1_0; APSD_Software; 10.1016/j.cpc.2015.08.024 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/42f7d7krrb.1
title: RESON—A program for the detection and fitting of Breit-Wigner resonances

description: Title of program: RESON Catalogue Id: ACCW_v1_0 Nature of problem RESON detects resonances in a list of eigenphase sums and fits them to a Breit-Wigner form. Versions of this program held in the CPC repository in Mendeley Data ACCW_v1_0; RESON; 10.1016/0010-4655(84)90147-4 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/5hhyjtx395.1
title: COULN, a program for evaluating negative energy coulomb functions

description: Title of program: COULN Catalogue Id: ACCU_v1_0 Nature of problem Program COULN calculates exponentially decaying Whittaker functions, Wkappa, mu(z)corresponding to negative energy Coulomb functions. The method employed is most appropriate for parameter ranges which commonly occur in atomic and molecular asymptotic scattering problems using a close-coupling approximation in the presence of closed channels. Versions of this program held in the CPC repository in Mendeley Data ACCU_v1_0; COULN; 10.1016/0010-4655(84)90146-2 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/756m9mk65z.1
title: Least square fitting with one explicit parameter less

description: Abstract It is shown that whenever the multiplicative normalization of a fitting function is not known, least square fitting by ^(χ2)minimization can be performed with one parameter less than usual by converting the normalization parameter into a function of the remaining parameters and the data. Title of program: FITM1 Catalogue Id: AEYG_v1_0 Nature of problem Least square minimization when one of the free parameters is the multiplicative normalization of the fitting function. Versions of this program held in the CPC repository in Mendeley Data AEYG_v1_0; FITM1; 10.1016/j.cpc.2015.09.021 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/7shsn7dpds.1
title: HELAC: A package to compute electroweak helicity amplitudes

description: Abstract HELAC is a FORTRAN based package that is able to compute efficiently helicity amplitudes for arbitrary scattering processes within the standard electroweak theory. The algorithm exploits the virtues of the Dyson–Schwinger equations as compared to the traditional Feynman graph approach. All electroweak vertices are included in both the unitary and Feynman gauges, and computations including all mass effects are available. A version performing multi-precision computations with arbitrary – user d... Title of program: HELAC Catalogue Id: ADMS_v1_0 Nature of problem A substantial part of particle phenomenology nowadays is based upon our ability to study efficiently processes involving a relatively large number of particles. This requires efficient algorithms for matrix element calculation and phase space generation and integration. As far as the matrix element calculation is concerned, the traditional approach utilizes standard Feynman graph representation of the scattering amplitude, resulting to a computational cost that grows asymptotically as n!, where ... 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: 10.17632/8b9f84b593.1
title: From data to probability densities without histograms

description: Abstract When one deals with data drawn from continuous variables, a histogram is often inadequate to display their probability density. It deals inefficiently with statistical noise, and binsizes are free parameters. In contrast to that, the empirical cumulative distribution function (obtained after sorting the data) is parameter free. But it is a step function, so that its differentiation does not give a smooth probability density. Based on Fourier series expansion and Kolmogorov tests, we introduce... Title of program: cdf_to_pd Catalogue Id: AEBC_v1_0 Nature of problem When one deals with data drawn from continuous variables, a histogram is often inadequate to display the probability density. It deals inefficiently with statistical noise, and binsizes are free parameters. In contrast to that, the empirical cumulative distribution function (obtained after sorting the data) is parameter free. But it is a step function, so that its differentiation does not give a smooth probability density. Versions of this program held in the CPC repository in Mendeley Data AEBC_v1_0; cdf_to_pd; 10.1016/j.cpc.2008.03.010 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/8btcznyfkp.1
title: HRMC_1.1: Hybrid Reverse Monte Carlo method with silicon and carbon potentials

description: Abstract The Hybrid Reverse Monte Carlo (HRMC) code models the atomic structure of materials via the use of a combination of constraints including experimental diffraction data and an empirical energy potential. This energy constraint is in the form of either the Environment Dependent Interatomic Potential (EDIP) for carbon and silicon and the original and modified Stillinger–Weber potentials applicable to silicon. In this version, an update is made to correct an error in the EDIP carbon energy calcul... Title of program: HRMC version 1.1 Catalogue Id: AEAO_v1_1 Nature of problem Atomic modelling using empirical potentials and experimental data. Versions of this program held in the CPC repository in Mendeley Data AEAO_v1_0; HRMC version 1.0; 10.1016/j.cpc.2007.12.007 AEAO_v1_1; HRMC version 1.1; 10.1016/j.cpc.2010.10.023 AEAO_v2_0; HRMC version 2.0; 10.1016/j.cpc.2013.03.004 AEAO_v2_1; HRMC version 2.1; 10.1016/j.cpc.2014.02.025 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/dbh5xsyvg5.1
title: Program for stability and accuracy analysis of finite difference methods

description: Title of program: MODST Catalogue Id: ACDF_v1_0 Nature of problem One of the main problems in solving partial differential equations using finite difference methods is the evaluation of various properties of a finite difference algorithm such as order of accuracy, consistency and particularly stability. These problems must almost always be solved by hand. Using the analytical programming language REDUCE 2, the program determines the above properties of finite difference algorithms for simple partial differential equations. Versions of this program held in the CPC repository in Mendeley Data ACDF_v1_0; MODST; 10.1016/0010-4655(84)90169-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/k3v225f3r7.1
title: A program to generate configuration-state lists

description: Abstract The MCHF GENCL program generates coupled configuration states according to a number of rules. The latter includes single and double replacements from a reference set as well as specific replacements. All possible configuration states of an active set of orbitals may also be generated. The latter rule is particularly useful for few-electron systems. Title of program: MCHF_GENCL Catalogue Id: ABZV_v1_0 Nature of problem In configuration interaction calculations as well as variational MCHF calculations, the wave function is expanded in terms of configuration state functions. In complex atoms, the configuration state lists are best generated systematically according to rules. The present program embodies several rules which have been found useful in dealing with the problem of correlation. Versions of this program held in the CPC repository in Mendeley Data ABZV_v1_0; MCHF_GENCL; 10.1016/0010-4655(91)90135-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/kb5bkxp3kr.1
title: SCELib: A parallel computational library of molecular properties in the single center approach

description: Abstract In this paper the basic formulation of a Single Center Expansion (SCE) method is outlined and the comparative performances on several serial and parallel computing architectures are described. The physics involved is that of producing the SCE description of molecular electronic densities, of molecular electrostatic potentials and of molecular perturbed potentials due to a point negative or positive charge. Several other SCE properties are described and their method of calculation presented. ... Title of program: SCELib Catalogue Id: ADMG_v1_0 Nature of problem In this set of codes an efficient procedure is implemented to describe the wavefunction and related molecular properties of a polyatomic molecular system within the Single Centre of Expansion (SCE) framework of reference. The resulting SCE wavefunction, electron density, electrostatic and exchange/correlation potentials can then be used via a proper Application Program Interface (AFI) to describe the target molecular system in electron-molecule scattering calculations. The generated molecular pr ... Versions of this program held in the CPC repository in Mendeley Data ADMG_v1_0; SCELib; 10.1016/S0010-4655(00)00078-3 ADMG_v2_0; SCELib; 10.1016/j.cpc.2004.06.067 ADMG_v3_0; SCELib3.0; 10.1016/j.cpc.2009.07.009 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/rn7zykbwc5.1
title: An adaptive contour code for the numerical evaluation of the oscillatory cuspoid canonical integrals and their derivatives

description: Abstract We present a code to compute the oscillatory cuspoid canonical integrals and their first order partial derivatives. The algorithm is based on the method of Connor and Curtis [J. Phys. A 15 (1982) 1179–1190], in which the integration path along the real axis is replaced by a more convenient contour in the complex plane, rendering the oscillatory integrand more amenable to numerical quadrature. Our code is a modern implementation of this method, presented in a modular fashion as a Fortran 90 mo... Title of program: cuspint Catalogue Id: ADMP_v1_0 Nature of problem The theoretical treatment of short wavelength scattering phenomena often involves the uniform asymptotic evaluation of oscillating integrals with several coalescing saddle points. An important practical problem then is the numerical evaluation of the cuspoid canonical integrals and their first order partial derivatives. Versions of this program held in the CPC repository in Mendeley Data ADMP_v1_0; cuspint; 10.1016/S0010-4655(00)00126-0 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/t53xtmknbr.1
title: Introducing PROFESS: A new program for orbital-free density functional theory calculations

description: Abstract We present PROFESS (PRinceton Orbital-Free Electronic Structure Software), a new software package that performs orbital-free density functional theory (OF-DFT) calculations. OF-DFT is a first principles quantum mechanics method primarily for condensed matter that can be made to scale linearly with system size. We describe the implementation of energy, force, and stress functionals and the methods used to optimize the electron density under periodic boundary conditions. All electronic energy a... Title of program: PROFESS Catalogue Id: AEBN_v1_0 Nature of problem Given a set of coordinates describing the initial ion positions under periodic boundary conditions, recovers the ground state energy, electron density, ion positions, and cell lattice vectors predicted by orbital-free density functional theory. Except for computation of the ion-ion and ion-electron terms, all other terms are effectively linear scaling. Up to ~10,000 ions may be included in the calculation on just a single processor. Versions of this program held in the CPC repository in Mendeley Data AEBN_v1_0; PROFESS; 10.1016/j.cpc.2008.07.002 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/xfwg33649z.1
title: Algorithm for the creation of the P-Tau and P-X planes from T-X plane data

description: Title of program: TAUP Catalogue Id: ACCA_v1_0 Nature of problem With the need for increased resolution in seismic interpretation many processors have started to perform their processing in data domains other than the time-offset domain. The TAUP program creates the two of the most popular of these domains, P-Tau (wave slowness vs. intercept time) and P-X (wave slowness vs. offset). Versions of this program held in the CPC repository in Mendeley Data ACCA_v1_0; TAUP; 10.1016/0010-4655(84)90069-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/259vmj5jc8.1
title: HEIZ — A program to estimate temperature modifications in laser plasma interaction experiments by inverse bremsstrahlung absorption and classical heat conduction

description: Title of program: HEIZ Catalogue Id: ACES_v1_0 Nature of problem In order to overcome the lack of knowledge of several authors engaged in laser plasma interaction experiments about the modification of an underdense plasma due to high power laser irradiation, a simple model was set up. The predictions of this model could be proved by several independent experiments. The principle idea is that heating by inverse bremsstrahlung absorption is balanced by classical heat conduction out of the interaction zone. Versions of this program held in the CPC repository in Mendeley Data ACES_v1_0; HEIZ; 10.1016/0010-4655(83)90059-0 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/3mp7jbyfbk.1
title: A simple procedure for numerical approximation of the Fm(z) functions with complex argument

description: Title of program: FZRI Catalogue Id: ACFO_v1_0 Nature of problem Molecular integrals over a basis of complex Gaussian type orbitals. The integrals can then be evaluated analytically in terms of the complex variable auxiliary function Fm(z). Versions of this program held in the CPC repository in Mendeley Data ACFO_v1_0; FZRI; 10.1016/0010-4655(84)90084-5 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)