cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/drc23gvfw2.1
title: Extraction of analytical potential function parameters from ab initio potential energy surfaces and analytical forces ☆

description: Abstract The program PAROPT has been written to extract forcefield parameters from ab initio calculations of potential energy surfaces (PES) and ab initio analytical forces. The ability to use either energies or forces, or a combination of the two to determine forcefield parameters is a novel feature of the program. Simulated annealing is used within the program to minimise the difference between a set of forces and energies calculated using ab initio techniques and the same quantities calculated usin... Title of program: PAROPT Catalogue Id: ADQD_v1_0 Nature of problem PAROPT is a program for the representing molecular interactions by the extraction of forcefield parameters. This allows analytical modelling based upon ab initio data, validation of the forcefields against known experimental data, and for use in subsequent molecular mechanics, Monte Carlo, and molecular dynamics simulations. Versions of this program held in the CPC repository in Mendeley Data ADQD_v1_0; PAROPT; 10.1016/S0010-4655(02)00456-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/jxg638v2zw.1
title: Flexible and modular virtual scanning probe microscope

description: Abstract Non-contact Atomic Force Microscopy (NC-AFM) is an experimental technique capable of imaging almost any surface with atomic resolution, in a wide variety of environments. Linking measured images to real understanding of system properties is often difficult, and many studies combine experiments with detailed modelling, in particular using virtual simulators to directly mimic experimental operation. In this work we present the PyVAFM, a flexible and modular based virtual atomic force microscope... Title of program: Python Virtual Atomic Force Microscope (PyVAFM) Catalogue Id: AEWX_v1_0 Nature of problem Simulation of any atomic force microscope operational mode including experimental delays/artefacts. Versions of this program held in the CPC repository in Mendeley Data AEWX_v1_0; Python Virtual Atomic Force Microscope (PyVAFM); 10.1016/j.cpc.2015.05.013 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/m7h565nx2y.1
title: Accelerated self-consistent radiative transfer based on the Monte Carlo method

description: Abstract We present the first Monte Carlo (MC) code for three-dimensional continuum radiative transfer simulations. Absorption and scattering processes by spherical dust grains are implemented. The dust density distribution as well as the number, spatial configuration, and geometrical shape of the illuminating source(s) can be chosen arbitrarily. The spatial dust temperature distribution, the spectral energy distribution (SED), and the polarization of the emergent radiation can be simulated. ... Title of program: MC3D Catalogue Id: ADMH_v1_0 Nature of problem For the interpretation of spectra, images, and polarization maps of young stellar objects (YSO) and active galactic nuclei (AGN), radiative transfer simulations provide the necessary basis. Nowadays, for the interpretation of very high-resolution maps, there exists a strong need for a code which solves the radiative transfer problem even in the case of very complex model configurations (e.g., clumpy dust density distributions, binary systems, direct usage of dust density distributions obtained f ... Versions of this program held in the CPC repository in Mendeley Data ADMH_v1_0; MC3D; 10.1016/S0010-4655(00)00144-2 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/pt4pjww8nf.1
title: Two computer programs for solving the Schrödinger equation for bound-state eigenvalues and eigenfunctions using the Fourier grid Hamiltonian method

description: Abstract Two computer programs (FGHEVEN and FGHFFT) for solving the one-dimensional Schrödinger equation for bound-state eigenvalues and eigenfunctions are presented. Both computer programs are based on the Fourier grid Hamiltonian method (J. Chem. Phys. 91 (1989) 3571). The method is exceptionally simple and robust. It relies on using the momentum representation for the kinetic energy operator and the coordinate representation for the potential energy. The first computer program (FGHEVEN) is based on... Title of program: FGHEVEN Catalogue Id: ACBP_v1_0 Nature of problem The program solves the one dimensional Schrodinger equation numerically to any desired degree of accuracy. The solutions are needed in molecular spectroscopy, molecular scattering theory and photodissociat- ion theory. They may also be used as a component of a more extensive code for solving the Schrodinger equation in more than one dimension. Versions of this program held in the CPC repository in Mendeley Data acbp_v1_0; FGHEVEN; 10.1016/0010-4655(91)90023-E This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/tfss24sbvx.1
title: Optimized OpenCL implementation of the Elastodynamic Finite Integration Technique for viscoelastic media

description: Abstract Development of parallel codes that are both scalable and portable for different processor architectures is a challenging task. To overcome this limitation we investigate the acceleration of the Elastodynamic Finite Integration Technique (EFIT) to model 2-D wave propagation in viscoelastic media by using modern parallel computing devices (PCDs), such as multi-core CPUs (central processing units) and GPUs (graphics processing units). For that purpose we choose the industry open standard Open Co... Title of program: EFIT2D-PyOpenCL Catalogue Id: AETF_v1_0 Nature of problem Development of parallel codes that are both scalable and portable for different processor architectures is a challenging task. To overcome this limitation we investigate the acceleration of the Elastodynamic Finite Integration Technique (EFIT) to model 2-D wave propagation in viscoelastic media by using modern parallel computing devices (PCDs), such as multi-core CPUs (central processing units) and GPUs (graphics processing units). Versions of this program held in the CPC repository in Mendeley Data AETF_v1_0; EFIT2D-PyOpenCL; 10.1016/j.cpc.2014.05.016 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/vrm23bnfmj.1
title: The analytical Scheme calculator for angular momentum coupling and recoupling coefficients

description: Abstract We describe a Scheme implementation of the interactive environment to calculate analytically the Clebsch–Gordan coefficients, Wigner 6j and 9j symbols, and general recoupling coefficients that are used in the quantum theory of angular momentum. The orthogonality conditions for considered coefficients are implemented. The program provides a fast and exact calculation of the coefficients for large values of quantum angular momenta. Title of program: Scheme2Clebsch Catalogue Id: ADWC_v1_0 Nature of problem The accurate and fast calculation of the angular momentum coupling and recoupling coefficients is required in various branches of quantum many-particle physics. The presented code provides a fast and exact calculation of the angular momentum coupling and recoupling coefficients for large values of quantum angular momenta and is based on the GNU Library General Public License PLT software [1]. Versions of this program held in the CPC repository in Mendeley Data ADWC_v1_0; Scheme2Clebsch; 10.1016/j.cpc.2005.06.003 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/6bfw4b788s.1
title: OpenMM accelerated MMTK

description: Abstract In this work, we provide an interface developed to link the Molecular Modelling toolkit (MMTK) with OpenMM in order to take advantage of the fast evaluation techniques of OpenMM. This interface allows MMTK scripts using the Langevin dynamics integrator, for both classical and path integral simulations, to be executed on a variety of hardware including graphical processing units via OpenMM. The interface has been developed using Python and Cython to take advantage of the high level abstraction... Title of program: OpenMM accelerated MMTK Catalogue Id: AEVR_v1_0 Nature of problem The OpenMM accelerated MMTK interface provides MMTK users the full performance of OpenMM simulations while maintaining the flexibility of MMTK. Versions of this program held in the CPC repository in Mendeley Data AEVR_v1_0; OpenMM accelerated MMTK; 10.1016/j.cpc.2015.01.025 AEVR_v1_0; OpenMM accelerated MMTK; 10.1016/j.cpc.2015.01.025 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/fcdwg85grv.1
title: Parameterised local spin density exchange-correlation energies and potentials for electronic structure calculations I. Zero temperature formalism

description: Abstract Commonly used approximate forms for the exchange-correlation energy and potential within the local density approximation are summarised, and FORTRAN code is included for the evaluation of these various forms. Included are the following: X_α , Kohn-Sham-Gaspàr, Hedin-Lundqvist-Wilkins, Janak-Moruzzi-Williams, Von Barth-Hedin, Ceperley-Alder (Perdew-Zunger), and Ceperley-Alder (Vosko-Wilk-Nusair). Both the Vosko-Wilk-Nusair and the Von Barth-Hedin expressions for spin interpolation between para... Title of program: LSDA1 Catalogue Id: ACBC_v1_0 Nature of problem To calculate the exchange correlation potential and energy density for a spin polarised homogeneous electron gas at zero temperature. Versions of this program held in the CPC repository in Mendeley Data ACBC_v1_0; LSDA1; 10.1016/0010-4655(91)90084-X This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/fcshw8ccw3.1
title: PRAND: GPU accelerated parallel random number generation library: Using most reliable algorithms and applying parallelism of modern GPUs and CPUs

description: Abstract The library PRAND for pseudorandom number generation for modern CPUs and GPUs is presented. It contains both single-threaded and multi-threaded realizations of a number of modern and most reliable generators recently proposed and studied in Barash (2011), Matsumoto and Tishimura (1998), L'Ecuyer (1999,1999), Barash and Shchur (2006) and the efficient SIMD realizations proposed in Barash and Shchur (2011). One of the useful features for using PRAND in parallel simulations is the ability to ini... Title of program: PRAND Catalogue Id: AESB_v1_0 Nature of problem Any calculation requiring uniform pseudorandom number generator, in particular, Monte Carlo calculations. Any calculation or simulation requiring uncorrelated parallel streams of uniform pseudorandom numbers. Versions of this program held in the CPC repository in Mendeley Data AESB_v1_0; PRAND; 10.1016/j.cpc.2014.01.007 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/fs3yr6v4z7.1
title: WEXTER and ERAFITTER: two programs to fit M W at LEP2 using the best measurable kinematical variables

description: Abstract In this paper, we present two programs to fit M_Wat LEP2 using the best measurable kinematical variables. The theoretical probabilities of observing the final-state kinematical configurations are computed by integrating over the quantities that are not well measured. Therefore, an event-by-event kinematical reconstruction is avoided. M_Wis then determined through a maximum likelihood fit. Title of program: WEXTER and ERAFITTER Catalogue Id: ADJJ_v1_0 Nature of problem The extraction of MW from the LEP2 data. Versions of this program held in the CPC repository in Mendeley Data ADJJ_v1_0; WEXTER and ERAFITTER; 10.1016/S0010-4655(98)00104-0 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/kmzt2yz6nf.1
title: Elastic — Elastic scattering of electrons from ions and atoms

description: Abstract A computer program, Elastic, is presented which calculates the elastic scattering cross section as a function of scattering angle for electrons colliding with ions or atoms. The scattering is computed in an independent particle approach through calculation of the scattering phase shifts for an electron encountering a parameterized model potential. The functional form of the potential implemented is approximately valid for all ions and atoms and has parameters that are based on a fit of Hartre... Title of program: Elastic, Green-pot Catalogue Id: ADJH_v1_0 Nature of problem In an independent particle approach, the program describes the elastic scattering of an electron from a model potential representing any atom or ion. Versions of this program held in the CPC repository in Mendeley Data ADJH_v1_0; Elastic, Green-pot; 10.1016/S0010-4655(98)00084-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/n3ycsk9z9s.1
title: A computer program for relativistic multiple Coulomb and nuclear excitation

description: Abstract A computer program is presented by which one may calculate the multiple electric dipole, electric quadrupole and magnetic dipole Coulomb excitation with relativistic heavy ions. The program applies to an arbitrary nucleus, specified by the spins and energies of the levels and by all El, E2 and M1 matrix elements. Nuclear excitation is calculated optionally for monopole, dipole and quadrupole excitations and needs inputs of optical potentials. For given bombarding conditions, the differential ... Title of program: RELEX Catalogue Id: ADJO_v1_0 Nature of problem The program calculates relativistic Coulomb and nuclear excitation cross sections of electric dipole, electric quadrupole and magnetic dipole transitions. It is particularly useful in the analysis of experiments with radioactive beams performed at several cyclotron laboratories around the world, and also of experiments on excitation of giant resonances in peripheral relativistic nucleus-nucleus collisions. Versions of this program held in the CPC repository in Mendeley Data ADJO_v1_0; RELEX; 10.1016/S0010-4655(98)00141-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/tknm2wnd72.1
title: GENXICC: A generator for hadronic production of the double heavy baryons Ξ c c , Ξ b c and Ξ b b

description: Abstract We write down a generator program for the hadronic production of the double-heavy baryons Ξ_(c c), Ξ_(b c)and Ξ_(b b)according to relevant publications. We name it as GENXICC and we test it by comparing its numerical results with those in references. It is written in a PYTHIA-compatible format and it can be easily implemented into PYTHIA. GENXICC is also written in modularization manner, with make, a GNU C compiler, one may apply the generator to various situations or experimental env... Title of program: GENXICC Catalogue Id: ADZJ_v1_0 Nature of problem Hadronic production of a double-heavy baryons: Ξ cc , Ξ bc and Ξ bb . Versions of this program held in the CPC repository in Mendeley Data ADZJ_v1_0; GENXICC; 10.1016/j.cpc.2007.05.012 ADZJ_v2_0; GENXICC2.0; 10.1016/j.cpc.2010.02.008 ADZJ_v2_1; GENXICC2.1; 10.1016/j.cpc.2012.10.022 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/vdstdvbmgf.1
title: Finding the standard model of particle physics a combinatorial problem

description: Abstract We present a combinatorial problem which consists in finding irreducible Krajewski diagrams from finite geometries. This problem boils down to placing arrows into a quadratic array with some additional constraints. The Krajewski diagrams play a central role in the description of finite noncommutative geometries. They allow to localise the standard model of particle physics within the set of all Yang–Mills–Higgs models. Title of program: ko0 and ko6 Catalogue Id: ADZZ_v1_0 Nature of problem Automatised classification of almost-commutative geometries via Krajewski diagrams. Versions of this program held in the CPC repository in Mendeley Data ADZZ_v1_0; ko0 and ko6; 10.1016/j.cpc.2007.02.115 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/xjks9p7f5v.1
title: Numerical algorithm for the standard pairing problem based on the Heine–Stieltjes correspondence and the polynomial approach

description: Abstract We present a detailed study of the computational complexity of a numerical algorithm based on the Heine–Stieltjes correspondence following the new approach we proposed recently for solving the Bethe ansatz (Gaudin–Richardson) equations of the standard pairing problem. For k pairs of valence nucleons in n non-degenerate single-particle energy levels, the approach utilizes that solutions of the Bethe ansatz equations can be obtained from two matrices of dimensions ( k + 1 ) × ( k + 1 ) and ( n ... Title of program: exactPairingHS Catalogue Id: AETD_v1_0 Nature of problem The program calculates exact pairing energies based on the Heine-Stieltjes polynomial approach. Existing conventional exact-pairing approaches require solving systems of highly nonlinear equations, which are difficult and often impossible to solve beyond the simplest of the quantum-mechanical many-particle systems. In this study, the Heine-Stieltjes polynomial approach is employed to provide solutions for more than one or two pairs of particles residing in many energy levels. Versions of this program held in the CPC repository in Mendeley Data AETD_v1_0; exactPairingHS; 10.1016/j.cpc.2014.05.023 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/38pr3m9jrj.1
title: NMSPEC: A Fortran code for the sparticle and Higgs masses in the NMSSM with GUT scale boundary conditions

description: Abstract NMSPEC is a Fortran code that computes the sparticle and Higgs masses, as well as Higgs decay widths and couplings in the NMSSM, with soft susy breaking terms specified at M_(GUT). Exceptions are the soft singlet mass m_s^2and the singlet self-coupling κ, that are both determined in terms of the other parameters through the minimization equations of the Higgs potential. We present a first analysis of the NMSSM parameter space with universal susy breaking terms at M_(GUT)-except for m_... Title of program: NMSPEC Catalogue Id: ADZD_v1_0 Nature of problem Computation of the Higgs and Sparticle spectrum in the NMSSM with GUT scale boundary conditions, check of theoretical and experimental constraints. Versions of this program held in the CPC repository in Mendeley Data ADZD_v1_0; NMSPEC; 10.1016/j.cpc.2007.05.001 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/3pbv3gwvwx.1
title: Ntuples for NLO events at hadron colliders

description: Abstract We present an event-file format for the dissemination of next-to-leading-order (NLO) predictions for QCD processes at hadron colliders. The files contain all information required to compute generic jet-based infrared-safe observables at fixed order (without showering or hadronization), and to recompute observables with different factorization and renormalization scales. The files also make it possible to evaluate cross sections and distributions with different parton distribution functions. T... Title of program: nTupleReader Catalogue Id: AESC_v1_0 Nature of problem NLO QCD predictions for vector boson + jets and jet processes for generic observables. Versions of this program held in the CPC repository in Mendeley Data AESC_v1_0; nTupleReader; 10.1016/j.cpc.2014.01.011 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/6rnybr9gpr.1
title: An Interactive Data Language software package to calculate ionospheric conductivity by using numerical models

description: Abstract The Inter-university Upper atmosphere Global Observation NETwork (IUGONET) project focuses on handling ground-based observational data of the upper atmosphere. To this end, the project members have been developing a data analysis software package which is based on Interactive Data Language (IDL). Filling the spatial gaps in observational data requires the use of numerical models. In this paper, we discuss an IDL software package for global ionospheric conductivity by integration of 3rd party ... Title of program: iug_ionospheric_cond Catalogue Id: AEUG_v1_0 Nature of problem To calculate ionospheric conductivity. Versions of this program held in the CPC repository in Mendeley Data AEUG_v1_0; iug_ionospheric_cond; 10.1016/j.cpc.2014.08.011 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/8p8y4n6rst.1
title: Differential cross sections for electron/positron scattering from polyatomic molecules

description: Abstract We describe a new computational code which allows for the calculation of elastic and rotationally inelastic differential cross sections (DCS) for electron/positron scattering from neutral polyatomic molecule with and without permanent dipole moments. The computation can deal both with linear and nonlinear systems. In the case of polar targets a procedure which corrects for the nonconvergence of the DCS in the Body-Fixed (BF) frame is described and implemented. The corresponding state-to-state... Title of program: POLYDCS Catalogue Id: ADJB_v1_0 Nature of problem Scattering of slow electrons and positrons from polyatomic molecules of arbitrary shape. Elastic angular distributions and rotationally inelastic differential cross sections. Versions of this program held in the CPC repository in Mendeley Data ADJB_v1_0; POLYDCS; 10.1016/S0010-4655(98)00091-5 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/8wb9kr8x4s.1
title: Talus — A quantum Monte Carlo modelling suite

description: Abstract We present the Talus Quantum Monte Carlo modelling suite of programs. The suite provides an extensible environment for the study of a diverse range of physical systems with several QMC algorithms. The overriding concern behind the design of the suite has been to enable new algorithms and, in particular, new systems to be studied with minimal implementation and testing overhead. To this end, we have designed the Monte Carlo and measurement functions to be independent of the actual wavefunction... Title of program: Talus Catalogue Id: ADIS_v1_0 Nature of problem Solution of the many-body Schrodinger equation to recover accurate measurements for ground state quantitites. Versions of this program held in the CPC repository in Mendeley Data ADIS_v1_0; Talus; 10.1016/S0010-4655(98)00087-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/985s9ds2z9.1
title: Java application for the superposition T-matrix code to study the optical properties of cosmic dust aggregates

description: Abstract In this paper, we report the development of a java application for the Superposition T-matrix code, JaSTA (Java Superposition T-matrix App), to study the light scattering properties of aggregate structures. It has been developed using Netbeans 7.1.2, which is a java integrated development environment (IDE). The JaSTA uses double precession superposition codes for multi-sphere clusters in random orientation developed by Mackowski and Mischenko (1996). It consists of a graphical user interface ... Title of program: JaSTA: Java Superposition T-matrix App. Catalogue Id: AETB_v1_0 Nature of problem Optical properties of cosmic dust aggregates. Versions of this program held in the CPC repository in Mendeley Data AETB_v1_0; JaSTA: Java Superposition T-matrix App.; 10.1016/j.cpc.2014.04.019 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)