cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/758g2ddk49.1
title: TaylUR, an arbitrary-order diagonal automatic differentiation package for Fortran 95

description: Abstract We present TaylUR, a Fortran 95 module to automatically compute the numerical values of a complex-valued function's derivatives with respect to several variables up to an arbitrary order in each variable, but excluding mixed derivatives. Arithmetic operators and Fortran intrinsics are overloaded to act correctly on objects of a defined type taylor, which encodes a function along with its first few derivatives with respect to the user-defined independent variables. Derivatives of products and ... Title of program: TaylUR Catalogue Id: ADXR_v1_0 Nature of problem Problems that require potentially high orders of derivatives with respect to some variables, such as e.g. expansions of Feynman diagrams in particle masses in perturbative Quantum Field Theory, and which cannot be treated using existing Fortran modules for automatic differentiation [1-2]. Versions of this program held in the CPC repository in Mendeley Data ADXR_v1_0; TaylUR; 10.1016/j.cpc.2005.12.016 ADXR_v2_0; TaylUR; 10.1016/j.cpc.2007.03.008 ADXR_v3_0; TaylUR; 10.1016/j.cpc.2009.10.025 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/fwrsynzwk7.1
title: Relativistic central-field Green's functions for the Ratip package

description: Abstract From perturbation theory, Green's functions are known for providing a simple and convenient access to the (complete) spectrum of atoms and ions. Having these functions available, they may help carry out perturbation expansions to any order beyond the first one. For most realistic potentials, however, the Green's functions need to be calculated numerically since an analytic form is known only for free electrons or for their motion in a pure Coulomb field. Therefore, in order to facilitate the ... Title of program: Xgreens Catalogue Id: ADWM_v1_0 Nature of problem In atomic perturbation theory, Green's functions may help carry out the summation over the complete spectrum of atom and ions, including the (summation over the) bound states as well as an integration over the continuum [1]. Analytically, however, these functions are known only for free electrons (V(r) === 0) and for electrons in a pure Coulomb field (V(r) = -Z/r). For all other choices of the potential, in contrast, the Green's functions must be determined numerically. Versions of this program held in the CPC repository in Mendeley Data ADWM_v1_0; Xgreens; 10.1016/j.cpc.2005.01.023 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/jfw2yjbzfr.1
title: Multi-electron systems in strong magnetic fields II: A fixed-phase diffusion quantum Monte Carlo application based on trial functions from a Hartree–Fock–Roothaan method

description: Abstract We present a quantum Monte Carlo application for the computation of energy eigenvalues for atoms and ions in strong magnetic fields. The required guiding wave functions are obtained with the Hartree–Fock–Roothaan code described in the accompanying publication (Schimeczek and Wunner, 2014). Our method yields highly accurate results for the binding energies of symmetry subspace ground states and at the same time provides a means for quantifying the quality of the results obtained with the above... Title of program: Manteca Catalogue Id: AETV_v1_0 Nature of problem Quantitative modellings of features observed in the X-ray spectra of isolated 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 high magnetic field strengths. The predominant amount of line data in the literature has been calculated with Hartree-Fock methods, which are intrinsically restricted in precision. Our code is intended to provide a powerful tool for calculating very accurate energy values from, a ... Versions of this program held in the CPC repository in Mendeley Data AETV_v1_0; Manteca; 10.1016/j.cpc.2014.06.027 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/jsckwmg5k5.1
title: A computer algebra package for calculation of the energy density produced via the dynamical Casimir effect in one-dimensional cavities

description: Abstract We present a Maple package for calculation of the exact value of the energy density for a real massless scalar quantum field in a two-dimensional space–time, inside a cavity with a moving mirror, arbitrary choices for the law of motion of the boundary and initial field state. Title of program: DynamicCasimirPackage Catalogue Id: AESR_v1_0 Nature of problem Calculation of the exact value of the energy density for a real massless scalar quantum field in a two-dimensional space-time, inside a cavity with a moving boundary, arbitrary choices for the law of motion of the boundary and initial field state. Versions of this program held in the CPC repository in Mendeley Data AESR_v1_0; DynamicCasimirPackage; 10.1016/j.cpc.2014.03.020 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/mv68d89xck.1
title: COLRAD—A program to calculate population densities of the excited atomic levels of hydrogen-like ions in a plasma

description: Title of program: COLRAD Catalogue Id: AATR_v1_0 Nature of problem The program calculates atomic level population densities of hydrogen- like ions present as small concentrations in high temperature plasmas. Fine structure levels are resolved up to principal quantum number n=4. Collisional-radiative recombination and ionization rate coefficients are also calculated. Versions of this program held in the CPC repository in Mendeley Data AATR_v1_0; COLRAD; 10.1016/0010-4655(87)90025-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/nd4bf5vhj7.1
title: Multidimensional integration through Markovian sampling under steered function morphing: A physical guise from statistical mechanics

description: Abstract We present a computational strategy for the evaluation of multidimensional integrals on hyper-rectangles based on Markovian stochastic exploration of the integration domain while the integrand is being morphed by starting from an initial appropriate profile. Thanks to an abstract reformulation of Jarzynski’s equality applied in stochastic thermodynamics to evaluate the free-energy profiles along selected reaction coordinates via non-equilibrium transformations, it is possible to cast the orig... Title of program: JEMDI Catalogue Id: AEWO_v1_0 Nature of problem Integration of general functions of many variables Versions of this program held in the CPC repository in Mendeley Data AEWO_v1_0; JEMDI; 10.1016/j.cpc.2015.04.010 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/nh3gf5bgcp.1
title: SusHi: A program for the calculation of Higgs production in gluon fusion and bottom-quark annihilation in the Standard Model and the MSSM

description: Abstract This article describes the code SusHi (for "Supersymmetric Higgs") [108] which calculates the cross sections pp/pp̄→φ+X in gluon fusion and bottom-quark annihilation in the SM and the MSSM, where φ is any of the neutral Higgs bosons within these models. Apart from inclusive cross sections up to NNLO QCD, differential cross sections with respect to the Higgs transverse momentum ^(pT)and (pseudo-)rapidity y(η) can be calculated through NLO QCD. In the case of gluon fusion, SusHi contains NLO... Title of program: SusHi Catalogue Id: AEOY_v1_0 Nature of problem Calculation of inclusive and exclusive Higgs production cross sections in gluon fusion and bottom-quark annihilation in the Standard Model and the MSSM through next-to-leading order QCD, includes next-to-next-to-leading order top-(s)quark contributions and electroweak effects Versions of this program held in the CPC repository in Mendeley Data AEOY_v1_0; SusHi; 10.1016/j.cpc.2013.02.006 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/sj7b4r4kn4.1
title: Slit height smearing correction in small angle X-ray scattering I: Intensity correction program

description: Title of program: CORECTEX Catalogue Id: AASB_v1_0 Nature of problem The use of pinhole collimators in small angle X-ray scattering is impractical due to the low intensity obtained at the detector. Instead, long narrow slits, or their equivalents are used to collimate the beam. Consequently the measured intensity is an integral of the intensity scattered through a range of angles rather than the intensity scattered at the nominal measured angle. ... ADAPTATION SUMMARY: Vol:Year:Page 18:1979:143 "0001 CORECTSP" "Slit height smearing correction in small angl ... Note: adaptation instructions are contained in source code Versions of this program held in the CPC repository in Mendeley Data AASB_v1_0; CORECTEX; 10.1016/0010-4655(79)90095-X This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/t37wbm7c2j.1
title: Automatic code generator for higher order integrators

description: Abstract Some explicit algorithms for higher order symplectic integration of a large class of Hamilton’s equations have recently been discussed by Mushtaq et al. Here we present a Python program for automatic numerical implementation of these algorithms for a given Hamiltonian, both for double precision and multiprecision computations. We provide examples of how to use this program, and illustrate behavior of both the code generator and the generated solver module(s). Title of program: HOMsPy Catalogue Id: AESD_v1_0 Nature of problem We have developed algorithms [5] for numerical solution of Hamilton's equations. qdot a = ΔH(q,p)/Δp a , pdot a = -ΔH(q,p)/Δq a , a=1.....,N (1) for Hamiltonians of the form H(q,p)= T(p) + V(q) = 1/2p T M p +V(q), (2) with M a symmetric positive definite matrix. The algorithms preserve the symplectic property of the time evolution exactly, and are of orders Τ N (for 2 ≤N ≤ 8) in the timestep Τ. Although explicit, the algorithms are time-consuming and error-prone to implement numerically by hand, ... Versions of this program held in the CPC repository in Mendeley Data AESD_v1_0; HOMsPy; 10.1016/j.cpc.2014.01.012 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/tsrx8x8hpc.1
title: An atomistic geometrical model of the B-DNA configuration for DNA–radiation interaction simulations

description: Abstract In this paper, an atomistic geometrical model for the B-DNA configuration is explained. This model accounts for five organization levels of the DNA, up to the 30 nm chromatin fiber. However, fragments of this fiber can be used to construct the whole genome. The algorithm developed in this work is capable to determine which is the closest atom with respect to an arbitrary point in space. It can be used in any application in which a DNA geometrical model is needed, for instance, in investigations... Title of program: FindClosestAtom Catalogue Id: AEPZ_v1_0 Nature of problem The Monte Carlo method is used to simulate the interaction of ionizing radiation with the human genetic material in order to determine DNA damage yields per unit absorbed dose. To accomplish this task, an algorithm to determine if a given energy deposition lies within a given target is needed. This target can be an atom or any other structure of the genetic material. Versions of this program held in the CPC repository in Mendeley Data AEPZ_v1_0; FindClosestAtom; 10.1016/j.cpc.2013.07.015 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/v45fgdmgt9.1
title: Hyperfine structure parametrisation in Maple

description: Abstract In hyperfine structure examinations, routine high resolution spectroscopy methods have to be combined with exact fine structure calculations. The so-called magnetic A and electric B factor of the fine structure levels allow to check for a correct fine structure analysis, to find errors in the level designation, to find new levels and to probe the electron wavefunctions and its mixing coefficients. This is done by parametrisation of these factors into different contributions of the subshell el... Title of program: Hfs Catalogue Id: ADXD_v1_0 Nature of problem Atomic state functions of an many configuration many electron atom with several open shells are defined by a number of quantum numbers, by their coupling and selection rules such as the Pauli exclusion principal and parity conservation. The matrix elements of any one-particle operator acting on these wave functions can be analytical integrated up to the radial part [3]. The decoupling of the interacting electrons is general, the obtained submatrix element holds all the peculiarities of the opera ... Versions of this program held in the CPC repository in Mendeley Data ADXD_v1_0; Hfs; 10.1016/j.cpc.2004.11.007 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/vr58tfvjhr.1
title: MDMC2: A molecular dynamics code for investigating the fragmentation dynamics of multiply charged clusters

description: Abstract MDMC^2is a parallel code for performing molecular dynamics simulations on multiply charged clusters. It is a valuable complement to MCMC^2 , a Monte Carlo program devoted to Monte Carlo simulations of multiply charged clusters in the NVT ensemble (Bonhommeau and Gaigeot, 2013). Both MCMC^2and MDMC^2codes employ a mesoscopic coarse-grained simplified representation of the clusters (or droplets): these clusters are composed of neutral and charged spherical particles/grains that may be pol... Title of program: MDMC<sup>2</sup> Catalogue Id: AERI_v1_0 Nature of problem We provide a general parallel code to perform the dynamics of multiply charged clusters and a serial conjugate gradient code for locally minimising configurations obtained during the dynamics. Both of these programs are compatible with the input and output files of the MCMC 2 code [1]. Versions of this program held in the CPC repository in Mendeley Data AERI_v1_0; MDMC<sup>2</sup>; 10.1016/j.cpc.2013.10.015 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/wv7skv4rtm.1
title: Analytical ray tracing system: Introducing art, a C-library designed for seismic applications

description: Abstract Ray tracing technique is an important tool not only to forward but also for inverse problems in Geophysics, which most of the seismic processing steps depend on. However, implementing ray tracing codes can be very time consuming. This article presents a computer library to trace rays in 2.5D media composed by a stack of layers. The velocity profile inside each layer is such that the eikonal equation can be analytically solved. Therefore, the ray tracing within such profile is made fast and ac... Title of program: art Catalogue Id: AEQK_V1_0 Nature of problem Fast ray tracing algorithms for Seismic simulation and problems related to Wave propagation and/or Optics. Versions of this program held in the CPC repository in Mendeley Data AEQK_V1_0; art; 10.1016/j.cpc.2013.08.010 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/xnf2w7rxg4.1
title: Large-scale parallel lattice Boltzmann–cellular automaton model of two-dimensional dendritic growth

description: Abstract An extremely scalable lattice Boltzmann (LB)–cellular automaton (CA) model for simulations of two-dimensional (2D) dendritic solidification under forced convection is presented. The model incorporates effects of phase change, solute diffusion, melt convection, and heat transport. The LB model represents the diffusion, convection, and heat transfer phenomena. The dendrite growth is driven by a difference between actual and equilibrium liquid composition at the solid–liquid interface. The CA te... Title of program: 2Ddend Catalogue Id: AEQZ_v1_0 Nature of problem Dendritic growth in undercooled Al-3wt%Cu alloy melt under forced convection. Versions of this program held in the CPC repository in Mendeley Data AEQZ_v1_0; 2Ddend; 10.1016/j.cpc.2013.09.013 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/xsjkg3drxw.1
title: An updated version of BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis

description: Abstract BoltzWann is a code to evaluate thermoelectric and electronic transport properties of extended systems with a maximally-localized Wannier function basis set. The semiclassical Boltzmann transport equations for the homogeneous infinite system are solved in the constant relaxation-time approximation and band energies and band derivatives are obtained via Wannier interpolations. Thanks to the exponential localization of the Wannier functions obtained, very high accuracy in the Brillouin zone int... Title of program: BoltzWann Catalogue Id: AEQX_v2_0 Nature of problem Obtain electronic and thermoelectric transport properties for crystals Versions of this program held in the CPC repository in Mendeley Data AEQX_v1_0; BoltzWann; 10.1016/j.cpc.2013.09.015 AEQX_v2_0; BoltzWann; 10.1016/j.cpc.2014.05.004 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/4g8r5x876k.1
title: Efficient computation of Wigner–Eisenbud functions

description: Abstract The R -matrix method, introduced by Wigner and Eisenbud (1947) [1], has been applied to a broad range of electron transport problems in nanoscale quantum devices. With the rapid increase in the development and modeling of nanodevices, efficient, accurate, and general computation of Wigner–Eisenbud functions is required. This paper presents the Mathematica package WignerEisenbud, which uses the Fourier discrete cosine transform to compute the Wigner–Eisenbud functions in dimensionless units fo... Title of program: WignerEisenbud Catalogue Id: AEOU_v1_0 Nature of problem Computing the 1D and 2D Wigner-Eisenbud functions for arbitrary potentials using the DCT. Versions of this program held in the CPC repository in Mendeley Data AEOU_v1_0; WignerEisenbud; 10.1016/j.cpc.2012.12.027 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/4nmzd3849z.1
title: Development of the FUMILI minimization package

description: Abstract The suggested FUMILI package development has the following advantages: a more convenient and friendly user interface; no limit on the number of parameters and experimental points; speed advantage when the number of parameters is high enough; there are options to ignore wrong experimental points and correct experimental errors. The preliminary scan is envisaged for complicated tasks. All programs are written in FORTRAN-77. The investigation has been performed at the Veksler and Baldin Labora... Title of program: FUMILIM Catalogue Id: AEQF_v1_0 Nature of problem To minimisze χ 2 -functional. Versions of this program held in the CPC repository in Mendeley Data AEQF_v1_0; FUMILIM; 10.1016/j.cpc.2013.08.001 AEQF_v1_1; FUMILIM; 10.1016/j.cpc.2014.05.015 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/4tnny2j7xm.1
title: BADGER v1.0: A Fortran equation of state library

description: Abstract The BADGER equation of state library was developed to enable inertial confinement fusion plasma codes to more accurately model plasmas in the high-density, low-temperature regime. The code had the capability to calculate 1- and 2-T plasmas using the Thomas–Fermi model and an individual electron accounting model. Ion equation of state data can be calculated using an ideal gas model or via a quotidian equation of state with scaled binding energies. Electron equation of state data can be calcula... Title of program: BADGERLIB v1.0 Catalogue Id: AEND_v1_0 Nature of problem Equation of State (EOS) calculations are necessary for the accurate simulation of high energy density plasmas. Historically, most EOS codes used in these simulations have relied on an ideal gas model. This model is inadequate for low-temperature, high-density plasma conditions; the gaseous and liquid phases; and the solid phase. The BADGER code was developed to give more realistic EOS data in these regimes. Versions of this program held in the CPC repository in Mendeley Data AEND_v1_0; BADGERLIB v1.0; 10.1016/j.cpc.2012.07.010 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/56jccc99jc.1
title: BEEC: An event generator for simulating the Bc meson production at an e+e- collider

description: Abstract Themeson is a doubly heavy quark–antiquark bound state and carries flavors explicitly, which provides a fruitful laboratory for testing potential models and understanding the weak decay mechanisms for heavy flavors. In view of the prospects in physics at the hadronic colliders such as Tevatron and LHC, physics is attracting more and more attention. It has been shown that a high luminositycollider running around the-peak is also helpful for studying the properties ofmeson and... Title of program: BEEC Catalogue Id: AEQC_v1_0 Nature of problem Production of charmonium, (cbbar)-quarkonium and bottomonium via e + e - annihilation channel around the Z 0 peak. Versions of this program held in the CPC repository in Mendeley Data AEQC_v1_0; BEEC; 10.1016/j.cpc.2013.07.016 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/6zmvdvzp99.1
title: Interactions between hadrons and nuclei: The Lund Monte Carlo - FRITIOF version 1.6 -

description: Abstract Title of program: FRITIOF Version 1.6 Catalogue number: AATH Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland (see application form in this issue) Computer for which the programme is designed: ND, VAX, UNIVAC, CDC and others with a FORTRAN 77 compiler Computer: ND-570; Installation: University of Lund, Lund, Sweden Operating system: SINTRAN III - VSX/500 Program language used: FORTRAN 77 High speed storage required: 61 Kwords No. of bits in a word: 32 Pe... Title of program: FRITIOF VERSION 1.6 Catalogue Id: AATH_v1_0 Nature of problem In high energy hadron-hadron and hadron-nucleus collisions particle production at low transverse momentum is the dominating feature and most of the produced particles are moving in a narrow cone along the beam direction. This is not explained by quantum chromodynamics, the candidate theory of strong interactions, and is believed to be closely related to quark confinement. Nevertheless, QCD inspired phenomenological formulations have been used to explain interactions with small transverse momentu ... Versions of this program held in the CPC repository in Mendeley Data AATH_v1_0; FRITIOF VERSION 1.6; 10.1016/0010-4655(87)90056-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)