cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/w98j5d8jzs.1
title: Maple procedures for the coupling of angular momenta. VII. Extended and accelerated computations

description: Abstract During recent years, much attention in developing general-purpose, computer–algebra systems was focused not only on better symbolic algorithms but, to a very similar extent, also on fast numerical computations and improved tools for visualization. Behind this development, of course, the main idea is to provide the users with a single environment for the solution of their scientific or engineering tasks. In a revised version of the Racah program, we follow this idea and provide a fast and much... Title of program: RACAH Catalogue Id: ADFV_v7_0 [ADRW] Nature of problem The theories of angular momentum and spherical tensor operators provide a very powerful calculus for the study of (quantum) many-particle systems, sometimes known also as Racah's algebra. The efficient use of these theories, however, require - apart from the knowledge of a great deal of algebraic transformations and rules - a fast and reliable access to their standard quantities such as the Wigner n-j symbols and Clebsch-Gordan coefficients, spherical harmonics of various kinds, the rotation mat ... Versions of this program held in the CPC repository in Mendeley Data ADFV_v1_0; Racah; 10.1016/S0010-4655(97)00032-5 ADFV_v2_0; Racah; 10.1016/S0010-4655(98)00021-6 ADFV_v3_0; RACAH; 10.1016/S0010-4655(00)00234-4 ADFV_v4_0; RACAH; 10.1016/S0010-4655(01)00218-1 ADFV_v5_0; RACAH; 10.1016/S0010-4655(01)00219-3 ADFV_v6_0; RACAH; 10.1016/S0010-4655(02)00591-X ADFV_v7_0; RACAH; 10.1016/S0010-4655(03)00227-3 ADFV_v8_0; RACAH; 10.1016/j.cpc.2004.11.003 ADFV_v9_0; RACAH; 10.1016/j.cpc.2005.12.008 ADFV_v10_0; RACAH; 10.1016/j.cpc.2009.06.018 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/dbmvwc5xkc.1
title: Program for generating tables of SU(3) ⊃ SU(2) ⊗ U(1) coupling coefficients

description: Abstract A C-Language program which tabulates the isoscalar factors and Clebsch-Gordan coefficients for products of representations in SU(3) ⊃ SU(2) ⊗ U(1) is presented. These are efficiently computed using recursion relations, and the results are presented in exact precision as square roots of rational numbers. Output is in LaTeX format. Title of program: SU3 Catalogue Id: ADDY_v1_0 Nature of problem Calculations using models based on SU(3) symmetry often require the Clebsch-Gordan coefficients which give the amplitudes for the expansion of direct products of irreducible representations. Versions of this program held in the CPC repository in Mendeley Data ADDY_v1_0; SU3; 10.1016/0010-4655(96)00085-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/dmjpvt86cx.1
title: ISICS: A program for calculating K-, L- and M-shell cross sections from ECPSSR theory using a personal computer

description: Abstract A versatile and fast C-language program has been developed to exactly calculate ionization and x-ray production cross sections using the ECPSSR theory. All elements and any projectile can be selected for any range of energies and energy increments. Coulomb excitation form factors are numerically calculated in the program. Comparisons are presented between program calculations and those obtained by standard procedures from other sources. The program is available in compiled form and in source ... Title of program: ISICS Catalogue Id: ADDS_v1_0 Nature of problem The cross section for atomic inner-shell ionizatin by accelerated positive ions is most commonly described by the plane wave Born approximation (PWBA) with perturbed stationary state corrections for ion-induced binding and polarization effects, Coulomb deflection of the ion's trajectory and relativity (ECPSSR). ISICS is a stand-alone package that uses Gauss-Legendre quadrature integration to obtain the form factors to calculate PWBA and ECPSSR K-, L- and M-shell cross sections for any projectile ... Versions of this program held in the CPC repository in Mendeley Data ADDS_v1_0.gz; ISICS; 10.1016/0010-4655(96)00068-9 adds_v1_1.tar; ISICS2011 and predecessor versions.; 10.1016/j.cpc.2013.02.017 adds_v2_0.tar; ISICS; 10.1016/j.cpc.2006.08.004 adds_v2_1.tar; ISICS2011 and predecessor versions.; 10.1016/j.cpc.2013.02.017 adds_v3_0.tar; ISICS; 10.1016/j.cpc.2008.06.003 adds_v3_1.tar; ISICS2011 and predecessor versions.; 10.1016/j.cpc.2013.02.017 adds_v4_0.tar; ISICS2008; 10.1016/j.cpc.2009.04.019 adds_v4_1.tar; ISICS2011 and predecessor versions.; 10.1016/j.cpc.2013.02.017 adds_v5_0.tar; ISICS2011; 10.1016/j.cpc.2011.06.004 adds_v5_1.tar; ISICS2011 and predecessor versions.; 10.1016/j.cpc.2013.02.017 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/f36r7bd22v.1
title: REOS99: A revised program for transition probability calculations including relativistic, correlation, and relaxation effects

description: Abstract Recent years have seen an increasing demand on accurate transition probability calculations for open-shell atoms and ions. To facilitate such investigations, the program REOS [S. Fritzsche, C.F. Fischer, Comput. Phys. Commun. 99 (1997) 323] has been developed which includes the effects of relativity, correlation, and the rearrangement of the bound-state electron density within the framework of the multiconfiguration Dirac–Fock model. Often, however, very large wave function expansions are ind... Title of program: REOS99 Catalogue Id: ADEJ_v2_0 [ADLF] Nature of problem Transition probability calculations for (open-shell) atoms have shown that large wave function expansions are often needed to obtain sufficient accurate results. For ab-initio calculations, these wave functions must include the effects of relativity, electron correlations, and the rearrangement of the electron density within a common framework. The REOS99 program accounts for all of these effects for the computation of Einstein coefficients, oscillator strengths, and (radiative) lifetimes. It ap ... Versions of this program held in the CPC repository in Mendeley Data ADEJ_v1_0; REOS; 10.1016/S0010-4655(96)00116-6 ADEJ_v2_0; REOS99; 10.1016/S0010-4655(99)00453-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/mvj5ztgb85.1
title: SMS92: a program for relativistic isotope shift calculations

description: Abstract The energy levels of an atomic system are affected both by nuclear motion and volume effects. Given a fully relativistic four-component wavefunction generated by the GRASP92 multiconfiguration Dirac-Fock package, this program calculates the electron density at the nucleus and the normal and specific mass shift parameters. Combining these electronic quantities with avaialable nuclear data, isotope dependent energy level shifts can be determined. Title of program: SMS92 Catalogue Id: ADEK_v1_0 Nature of problem Prediction of level and transition isotope shifts in atoms using four- component relativistic wavefunctions. Versions of this program held in the CPC repository in Mendeley Data ADEK_v1_0; SMS92; 10.1016/S0010-4655(96)00118-X ADEK_v2_0; RIS3; 10.1016/j.cpc.2013.02.015 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/sd8c5pj26t.1
title: Packing and depacking histograms with statistical processing

description: Abstract A method is described and implemented which reduces the size of a histograms data base arising from a large set of histograms. The program compresses the histogram data before storage, avoiding significant loss of information and can be adapted to sample more densely areas of interest. The method has been applied to image processing where histograms were numbers of counts for the 256 gray levels of a subsampled image of millions of pixels. Title of program: NGRC, CRSUP, RES-FIT, SPEC-FIT Catalogue Id: ADCE_v1_0 Nature of problem The program NGRC was written to implement a gamma response function interpolation scheme for a 5" x 5" NaI(Tl) spectrometer. The program takes a library of response functions that were measured at specified energies and constructs response functions at any intermediate energy. These response functions are used in the unfolding of continuous gamma spectra measured by the same spectrometer. The number of response functions to be constructed is input by the user and NGRC places their centroids so t ... Versions of this program held in the CPC repository in Mendeley Data ADCE_v1_0; NGRC, CRSUP, RES-FIT, SPEC-FIT; 10.1016/0010-4655(95)00129-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/wzhshd9fwb.1
title: A general program for computing matrix elements in atomic structure with nonorthogonal orbitals

description: Abstract To solve some problems concerning the atomic structure and transition probabilities, one needs to evaluate the matrix elements of various operators with respect to the configuration wave functions formed from the nonorthogonal one-particle orbitals. The program presented performs the angular integration necessary for expressing such matrix elements as weighted sums of radial integrals. Any amount of nonorthogonality between the orbitals may be presented leading to overlap integrals for the ma... Title of program: ZAP_NO Catalogue Id: ADDV_v1_0 Nature of problem In many atomic processes involving inner atomic shells, the relaxation of electron orbitals plays the important role. The relaxation can be most efficiently included into consideration by using the non-orthogonal orbitals for the initial and final state. This requires the evaluating of the matrix elements of various operators with respect to the non- orthogonal one-particle orbitals. Initially, these matrix elements can be expressed as weighted sums of relevant radial integrals, possibly multipl ... Versions of this program held in the CPC repository in Mendeley Data ADDV_v1_0; ZAP_NO; 10.1016/0010-4655(96)00079-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/5n7ht3hggc.1
title: VLAM, a program for computing the electron-molecule static interaction potential from a legendre expansion of the molecular charge density

description: Title of program: VLAM Catalogue Id: ACZX_v1_0 Nature of problem Evaluation of the electron-molecule static interaction potential. Versions of this program held in the CPC repository in Mendeley Data ACZX_v1_0; VLAM; 10.1016/0010-4655(80)90077-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/245xy9s8bz.1
title: Interface simulation of strained and non-abrupt III–V quantum wells. Part 1: band profile calculation

description: Abstract This work presents a program, based on the Van de Walle-Martin model solid theory, able to compute the most important physical quantities of any In_(1-x)Ga_x As_y P_(1-y)quaternary epitaxially strained growth on any In_(1-z)Ga_z As_w P^(1-w), hypothetical substrate. The adopted interface-band alignment procedure is extensively described. The effect of strain on several examples of ideal heterostructures characterized by abrupt interfaces is discussed in detail. Furthermore, the probl... Title of program: BANDSTRAIN Catalogue Id: ADCM_v1_0 Nature of problem Biaxial compression or tension induced by the presence of a mismatch between the lattice parameter of the substrate and the growth epitaxial layers implies a deformation of the bands profiles of electrons, heavy and light holes along the growth axis [2] causing the removal of the degeneration of the heavy and light holes bands. Due to the technological difficulties in executing instantaneous group V switches even non intentionally strained III-V heterostructures present strained layer at the int ... Versions of this program held in the CPC repository in Mendeley Data ADCM_v1_0; BANDSTRAIN; 10.1016/0010-4655(95)00118-2 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/6m4ztw4trz.1
title: DYEFIC: LSC efficiency computation at the dynodic output of PMTs

description: Abstract DYEFIC is a computer code to evaluate the beta detection efficiency of liquid scintillation counting systems with a single photomultiplier tube or two photomultipliers working in summed-coincidence mode. The measurement system is characterized by a figure of merit, the gains of the dynodes and the statistical distribution assumed for the dynodic response. Title of program: DYEFIC Catalogue Id: ADAU_v1_0 Nature of problem The measurement of beta emitters by liquid scintillation counting involves a number of processes, namely the light production, photo- electron generation and dynodic amplification, which eventually convert the energy of the particle into an electric signal at the photo- multiplier (PMT) output. In order to perform accurate standardizations of radionuclide, the propagation of the effective efficiency through the different PMT stages must be know for single PMT systems and for equipments with two ... Versions of this program held in the CPC repository in Mendeley Data ADAU_v1_0; DYEFIC; 10.1016/0010-4655(94)00157-W This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/97mspcnh2f.1
title: Ricci calculus package in REDUCE

description: Abstract Ricci calculus is performed in the framework of the computer algebra system reduce by the package being presented. The program called riccir is specialized in the requirements of general relativity. Title of program: RICCIR Catalogue Id: ADCV_v1_0 Nature of problem Arbitrary calculations in general relativity using Ricci calculus according to the restrictions below. Versions of this program held in the CPC repository in Mendeley Data ADCV_v1_0; RICCIR; 10.1016/0010-4655(95)00137-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/c2kk98kfdv.1
title: DIFCARS: A versatile model of CARS signal generation

description: Abstract A versatile model of coherent anti-Stokes Raman scattering (CARS) signal generation is presented. The model combines the novel treatment of CARS signal generation given by Teets with the realistic electric field distributions produced by the model of focused laser beams given by Evans and Grey-Morgan. The model provides a detailed picture of local contributions to the total CARS signal, including interference effects, as well as the total CARS power and the CARS spectrum. Illustrative applica... Title of program: DIFCARS Catalogue Id: ADAC_v1_0 Nature of problem The DIFCARS code calculates the distribution of coherent anti-Stokes Raman scattering (CARS) signal generation over the region of the overlap of the incident beams, the propagation of the incident beams being calculated at the diffraction-level. The calculation is performed in successive slices along and normal to the CARS signal's propagation axis, the slice contributions being summed in an appropriate manner to give the total CARS power. Versions of this program held in the CPC repository in Mendeley Data ADAC_v1_0; DIFCARS; 10.1016/0010-4655(94)00125-L This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/s995fsg2kv.1
title: QCDF90: a set of Fortran 90 modules for a high-level, efficient implementation of QCD simulations

description: Abstract We present a complete set of Fortran 90 modules that can be used to write very compact, efficient, and high level QCD programs. The modules define fields (gauge, fermi, generators, complex, and real fields) as abstract data types, together with simpler objects such as SU (3) matrices or color vectors. Overloaded operators are then defined to perform all possible operations between the fields that may be required in a QCD simulation. QCD programs written using these modules need not have cumbe... Title of program: QCDF90 Catalogue Id: ADEE_v1_0 Nature of problem Non-perturbative computations in QCD. Versions of this program held in the CPC repository in Mendeley Data ADEE_v1_0; QCDF90; 10.1016/0010-4655(96)00103-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/gbg3yd3m3v.1
title: Chebyshev series for the spherical bessel function jl(r)

description: Title of program: JLRCHB Catalogue Id: ACZM_v1_0 Nature of problem Numerical evaluation of the spherical Bessel function jl(r). Versions of this program held in the CPC repository in Mendeley Data ACZM_v1_0; JLRCHB; 10.1016/0010-4655(79)90025-0 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/j7jfhgw6hw.1
title: The Sp(3, R ) representations of an A-particle nucleus

description: Abstract An interactive program to evaluate the symplectic representations associated with a nucleus of mass number A. The code is in C language and is based on an algorithm developed by one of the authors (MJC). This code is mainly of interest to the implementation of the nuclear symplectic shell model. However, with appropriate (tedious but straightforward) modifications it can be used to evaluate the so-called 'discrete (D_+ ) series' unirreps of Sp(n,ℝ), for arbitrary n. Title of program: SPPLETH Catalogue Id: ADDG_v1_0 Nature of problem Evaluation of the plethysm of the fundamental representation of the non- compact sp(3,R) algebra. Versions of this program held in the CPC repository in Mendeley Data ADDG_v1_0; SPPLETH; 10.1016/0010-4655(96)00045-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/ngbssg4jzt.1
title: Computer modelling of grain microstructure in three dimensions

description: Abstract We present a program that generates the two-dimensional micrographs of a three dimensional grain microstructure. The code utilizes a novel scanning, pixel mapping technique to secure statistical distributions of surface areas, grain sizes, aspect ratios, perimeters, number of nearest neighbors and volumes of the randomly nucleated particles. The program can be used for comparing the existing theories of grain growth, and interpretation of two-dimensional microstructure of three-dimensional sa... Title of program: MIKROGRAF Catalogue Id: ADBM_v1_0 Nature of problem Calculation of quantities of stereological interest, such as statistical distributions of surface areas, grain sizes, aspect ratios, perimeters, number of nearest neighbours and volumes of the individual particles as observed in a microscope and graphical simulation of a typical 2D micrograph. Versions of this program held in the CPC repository in Mendeley Data ADBM_v1_0; MIKROGRAF; 10.1016/0010-4655(95)00034-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/rv8h2ybzp5.1
title: The multichannel eikonal theory program for electron-atom scattering

description: Abstract The operation of the code MET_cross for the solution of the semiclassical multichannel eikonal theory for electron-atom scattering is described. Also described is a second code, MET_states, which utilizes the results produced by MET_cross to generate a complete set of state multipoles and coherence and alignment parameters needed to characterize the polarization properties of the radiation emitted in the decay of the metastable atomic states excited in the collision. Included also is a discus... Title of program: MET_cross Catalogue Id: ADAW_v1_0 Nature of problem Calculation of the complex scattering amplitudes, differential and integral cross sections for the elastic and inelastic scattering of electrons by atoms in the intermediate to high energy regime. In addition, a characterization of the orientation and alignment of the atomic charge clouds via calculation of the coherence and correlation parameters. Versions of this program held in the CPC repository in Mendeley Data adaw_v1_0; MET_cross; 10.1016/0010-4655(94)00162-U This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/drvmmn7kt7.1
title: DENCOM: Code for level density calculations of deformed nuclei using a combined method

description: Abstract A computer code based on the semimicroscopical combined method of deformed nuclei level density calculations is described. It includes the use of combinatorial and statistical approaches for low and high energies correspondingly; both calculations are fulfilled in the frames of the superfluid model. Title of program: DENCOM Catalogue Id: ADAI_v1_0 Nature of problem The level density useful for nuclear reaction cross section calculations is calculated using a combined method [1]. At high excitation energy, the level density is computed using a quantum-statistical model [2]. At low excitation energy, the level density is calculated from the quasi- particle spectrum computed using the superfluid model. Versions of this program held in the CPC repository in Mendeley Data ADAI_v1_0; DENCOM; 10.1016/0010-4655(94)00137-Q ADAI_v2_0; LINDEN; 10.1016/S0010-4655(01)00156-4 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/wx92mbwb96.1
title: WVM: A computer program for the determination of lattice parameters and strains in thin films

description: Abstract X-ray diffraction provides a method for the determination of the strain and stress tensor in a polycrystalline sample. The knowledge of the unstrained lattice parameters is a prerequisite to calculate strains from measured reflection shifts. For thin films a model exists to find the unstrained lattice parameters and the strain or stress tensor together from the measured reflection positions. Title of program: WVM Catalogue Id: ADDM_v1_0 Nature of problem Calculate the strain tensor epsilon 2and the strain-free lattice parameters of a thin polycrystalline film from measured X-ray reflection positions. Versions of this program held in the CPC repository in Mendeley Data ADDM_v1_0; WVM; 10.1016/0010-4655(96)00055-0 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/x6v9vtdhc9.1
title: FeynmanParameter and trace - programs for expressing Feynman amplitudes as integrals over Feynman parameters

description: Abstract We present two Mathematica programs, FeynmanParameter and trace, that automate the evaluation of Feynman diagrams with loops. FeynmanParameter converts integrals over loop momenta into integrals over Feynman parameters. If the input for FeynmanParameter contains any traces these are first evaluated by the program trace. Both trace and FeynmanParameter can work in an arbitrary number of dimensions, if desired - even if the traces to be evaluated contain γ_5 's. Title of program: FeynmanParameter[] and trace[] Catalogue Id: ACNW_v1_0 Nature of problem Calculation of Feynman diagrams with loops - including the conversion of momentum integrals into integrals over Feynman parameters and the evaluation of any traces - in an arbitrary number of dimensions. Versions of this program held in the CPC repository in Mendeley Data ACNW_v1_0; FeynmanParameter[] and trace[]; 10.1016/0010-4655(93)90011-Z This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)