cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/cmc2vjwvz9.1
title: Averaging of pseudoresonant T-matrix elements

description: Abstract A program designed to average over pseudoresonances and produce a physically accurate T-matrix element is presented. The pseudoresonant matrix element arises in variational calculations of intermediate energy electron and positron scattering by atoms and molecules. Only their averaged values have physical meaning. The program first removes the dominant pseudoresonant structure by convolution with a Lorentzian and then performs a least squares cubic spline fit to generate the physically smooth... Title of program: AVTMAT Catalogue Id: ACLH_v1_0 Nature of problem The extraction of the physically smooth T-matrix element from the unphysical pseudoresonant element resulting from an intermediate energy scattering calculation which includes L^2 functions in the modelling of the scattering wavefunction. Versions of this program held in the CPC repository in Mendeley Data ACLH_v1_0; AVTMAT; 10.1016/0010-4655(93)90096-U This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/d7gy9y42m5.1
title: Parametrization of the band structure of FCC crystals

description: Title of program: BAPAR Catalogue Id: ACKU_v1_0 Nature of problem The program fits the energy bands of fcc crystals. Versions of this program held in the CPC repository in Mendeley Data ACKU_v1_0; BAPAR; 10.1016/0010-4655(83)90095-4 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/dtwynjrrj9.1
title: S-states of helium-like ions

description: Abstract A simple Mathematica (version 7) code for computing S-state energies and wave functions of two-electron (helium-like) ions is presented. The elegant technique derived from the classical papers of Pekeris (1958, 1959, 1962, 1965, 1971) [1-3] is applied. The basis functions are composed of the Laguerre functions. The method is based on the perimetric coordinates and specific properties of the Laguerre polynomials. Direct solution of the generalized eigenvalues and eigenvectors problem is used, ... Title of program: TwoElAtomSL(SH) Catalogue Id: AEHY_v1_0 Nature of problem The Schrödinger equation for atoms (ions) with more than one electron has not been solved analytically. Approximate methods must be applied in order to obtain the wave functions or another physical attributes from quantum mechanical calculations. Versions of this program held in the CPC repository in Mendeley Data AEHY_v1_0; TwoElAtomSL(SH); 10.1016/j.cpc.2010.11.031 AEHY_v2_0; TwoElAtomSL(SH); 10.1016/j.cpc.2011.11.001 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/mms6mp7yyn.1
title: User-friendly routines for tree storage and retrieval of multidimensional arrays

description: Title of program: TESTSUB Catalogue Id: ACMT_v1_0 Nature of problem Many physical problems require the use of large multidimensional arrays such as Z(I1,...IL), in which the indices IJ are small integers: quantumnumbers of orbitals in atomic physics, lattice-point separation vectors in solid-state physics, etc. If the arrays are very far from rectangular, tree storage is by far the most efficient (and often the only practical) storage technique. However, most physicists are not familiar with tree-storage algorithms, and are therefore forced to do the problem ver ... Versions of this program held in the CPC repository in Mendeley Data ACMT_v1_0; TESTSUB; 10.1016/0010-4655(84)90017-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/rm442752wb.1
title: Solution of the Skyrme HF+BCS equation on a 3D mesh

description: Abstract Over the years, the ev8 code has been a very useful tool for the study of nuclear mean-field theory. Its main characteristic is that it solves the Hartree-Fock plus BCS equations for Skyrme type functionals via a discretization of the individual wave-functions on a three-dimensional Cartesian mesh. This allows maximal flexibility in the determination of the nuclear shape by the variational process. For instance, the same mesh can be used to describe the oblate deformed, spherical, prolate def... Title of program: EV8 Catalogue Id: ADWA_v1_0 Nature of problem By means of the Hartree-Fock plus BCS method using Skyrme type functionals, ev8 allows a study of the evolution of the binding energy of even-even nuclei for various shapes determined by the most general quadrupole constraint. Versions of this program held in the CPC repository in Mendeley Data ADWA_v1_0; EV8; 10.1016/j.cpc.2005.05.001 ADWA_v2_0; Ev8; 10.1016/j.cpc.2014.10.001 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/zv9msvnnf7.1
title: The program LOPT for least-squares optimization of energy levels

description: Abstract The article describes a program that solves the least-squares optimization problem for finding the energy levels of a quantum-mechanical system based on a set of measured energy separations or wavelengths of transitions between those energy levels, as well as determining the Ritz wavelengths of transitions and their uncertainties. The energy levels are determined by solving the matrix equation of the problem, and the uncertainties of the Ritz wavenumbers are determined from the covariance mat... Title of program: LOPT Catalogue Id: AEHM_v1_0 Nature of problem The least-squares energy-level optimization problem, i.e., finding a set of energy level values that best fits the given set of transition intervals. Versions of this program held in the CPC repository in Mendeley Data AEHM_v1_0; LOPT; 10.1016/j.cpc.2010.09.019 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/cdv7kc536r.1
title: MOLED: Simulation of multilayer organic light emitting diodes

description: Abstract MOLED solves the dynamics of electrons and holes in multilayer Organic Light Emitting Diodes (OLED). The carriers are injected on the positive and negative electrodes of the device by tunneling through a potential barrier. Thermal excitation processes across the barrier are also included. In the interior of the device the electron–hole recombination occurs when the two carriers are close enough, according to a model inspired from the one of Langevin. A fraction of these recombined pairs gives... Title of program: MOLED Catalogue Id: ADSG_v1_0 Nature of problem Injection of electrons and holes into an organic electroluminescent material occurs through tunneling from metal electrodes. The transport of carriers inside the molecular medium proceeds by hopping from one molecule to another. The emission of light is a result of their radiative Langevin recombination. Versions of this program held in the CPC repository in Mendeley Data ADSG_v1_0; MOLED; 10.1016/S0010-4655(03)00435-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/cntyc42r5z.1
title: GeodesicViewer – A tool for exploring geodesics in the theory of relativity

description: Abstract The GeodesicViewer realizes exocentric two- and three-dimensional illustrations of lightlike and timelike geodesics in the general theory of relativity. By means of an intuitive graphical user interface, all parameters of a spacetime as well as the initial conditions of the geodesics can be modified interactively. This makes the GeodesicViewer a useful instrument for the exploration of geodesics in four-dimensional Lorentzian spacetimes. Title of program: GeodesicViewer Catalogue Id: AEFP_v1_0 Nature of problem Illustrate geodesics in four-dimensional Lorentzian spacetimes. Versions of this program held in the CPC repository in Mendeley Data AEFP_v1_0; GeodesicViewer; 10.1016/j.cpc.2009.10.010 AEFP_v2_0; GeodesicViewer; 10.1016/j.cpc.2011.02.007 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/fm4ckxcbz4.1
title: Symmetry and band structure II. Storage and retrieval of group theoretical information

description: Title of program: SYMMETRY AND BAND STRUCTURE 2 Catalogue Id: ACME_v1_0 Nature of problem The second section of a program to perform the symmetry part of band structure calculation. This part accepts the Luehrmann tables as input and stores them in an appropriate manner permitting easy access to any element in the table. Versions of this program held in the CPC repository in Mendeley Data ACME_v1_0; SYMMETRY AND BAND STRUCTURE 2; 10.1016/0010-4655(71)90010-5 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/h44hg6czzg.1
title: MC-TESTER: a universal tool for comparisons of Monte Carlo predictions for particle decays in high energy physics

description: Abstract Theoretical predictions in high energy physics are routinely provided in the form of Monte Carlo generators. Comparisons of predictions from different programs and/or different initialization set-ups are often necessary. MC-TESTER can be used for such tests of decays of intermediate states (particles or resonances) in a semi-automated way. Our test consists of two steps. Different Monte Carlo programs are run; events with decays of a chosen particle are searched, decay trees are analyzed and ... Title of program: MC-TESTER version 1.1 Catalogue Id: ADSM_v1_0 Nature of problem The decays of individual particles are well defined modules of a typical Monte Carlo program chain in high energy physics. A fast semi-automatic way of comparing results from different programs is often desirable, for the development of new programs, to check correctness of the installations or for discussion of uncertainties. Versions of this program held in the CPC repository in Mendeley Data ADSM_v1_0; MC-TESTER version 1.1; 10.1016/S0010-4655(03)00466-1 ADSM_v2_0; MC-TESTER, version 1.23 and version 1.24.4; 10.1016/j.cpc.2010.11.023 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/jgz7j5s9rz.1
title: Scalable and portable visualization of large atomistic datasets

description: Abstract A scalable and portable code named Atomsviewer has been developed to interactively visualize a large atomistic dataset consisting of up to a billion atoms. The code uses a hierarchical view frustum-culling algorithm based on the octree data structure to efficiently remove atoms outside of the user's field-of-view. Probabilistic and depth-based occlusion-culling algorithms then select atoms, which have a high probability of being visible. Finally a multiresolution algorithm is used to render t... Title of program: Atomsviewer Catalogue Id: ADUM_v1_0 Nature of problem Scientific visualization of atomic systems. Versions of this program held in the CPC repository in Mendeley Data ADUM_v1_0; Atomsviewer; 10.1016/j.cpc.2004.07.008 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/jhtrb7xrm2.1
title: Photofragment image analysis using the Onion-Peeling Algorithm

description: Abstract With the growing popularity of the velocity map imaging technique, a need for the analysis of photoion and photoelectron images arose. Here, a computer program is presented that allows for the analysis of cylindrically symmetric images. It permits the inversion of the projection of the 3D charged particle distribution using the Onion Peeling Algorithm. Further analysis includes the determination of radial and angular distributions, from which velocity distributions and spatial anisotropy para... Title of program: Glass Onion Catalogue Id: ADRY_v1_0 Nature of problem Information about velocity and angular distributions of photofragments is the basis on which the analysis of the photolysis process resides. Reconstructing the three-dimensional distribution from the photofragment image is the first step, further processing involving angular and radial integration of the inverted image to obtain velocity and angular distributions. Provisions have to be made to correct for slight distortions of the image, and to verify the accuracy of the analysis process. Versions of this program held in the CPC repository in Mendeley Data ADRY_v1_0; Glass Onion; 10.1016/S0010-4655(03)00277-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/k4d7zwdv4p.1
title: PopRatio: A program to calculate atomic level populations in astrophysical plasmas

description: Abstract We describe a Fortran 90 program to calculate population ratios of atomic levels. The program solves the equations of statistical equilibrium considering all possible bound-bound processes: spontaneous, collisional or radiation induced (the later either directly or by fluorescence). There is no limit on the number of levels or in the number of processes that may be taken into account. The program may find a wide range of applicability in astronomical problems, such as interpreting fine-struct... Title of program: PopRatio Catalogue Id: ADNZ_v1_0 Nature of problem The purpose of this program is to calculate population ratios of atomic levels. The excited level population ratios may be used to infer the physical conditions from observed fine-structure absorption lines or collisionally excited emission lines (such as coronal emission lines). Another possible use is in calculating cooling rates due to collisional excitation of low-lying levels. Versions of this program held in the CPC repository in Mendeley Data ADNZ_v1_0; PopRatio; 10.1016/S0010-4655(01)00149-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/k8tk7dxhkz.1
title: POWDERSPEC, a program for efficient simulation of isotropic EPR spectra

description: Abstract A simple FORTRAN program, called POWDERSPEC, for simulating the second-order powder patterns and the electron paramagnetic resonance (EPR) spectra of ions in an orthorhombic crystal field, or nuclear resonance (NMR) from a crystal with quadrupole interaction, is introduced. POWDERSPEC can be used over the full range, 0 to 1 3 , of the orthorhombic field parameter λ = E/D, or that of the equivalent asymmetry parameter ν... Title of program: POWDERSPEC Catalogue Id: ACGX_v1_0 Nature of problem The interpretation of electron paramagnetic resonance (EPR) spectra of randomly oriented paramagnetic ions is a difficult problem because the random orientation of the crystallites dilutes the spectral features dependent on the angular position. The main features in these spectra can be predicted from the corresponding absorption functions or powder patterns. It is important, then, to have an accurate knowledge of these powder patterns for a reliable interpretation of the spectra. The program PO ... Versions of this program held in the CPC repository in Mendeley Data ACGX_v1_0; POWDERSPEC; 10.1016/0010-4655(92)90177-Z ACGX_v2_0; POWDERSPEC 2; 10.1016/0010-4655(94)90192-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/prxyc2ryh7.1
title: Solution of self-consistent equations for the N3LO nuclear energy density functional in spherical symmetry. The program hosphe (v1.02)

description: Abstract We present solution of self-consistent equations for the N^3 LO nuclear energy density functional. We derive general expressions for the mean fields expressed as differential operators depending on densities and for the densities expressed in terms of derivatives of wave functions. These expressions are then specified to the case of spherical symmetry. We also present the computer program hosphe (v1.02), which solves the self-consistent equations by using the expansion of single-particle wave... Title of program: HOSPHE (v1.02) Catalogue Id: AEGK_v1_0 Nature of problem The nuclear mean-field methods constitute principal tools of a description of nuclear states in heavy nuclei. Within the Local Density Approximation with gradient corrections up to N 3 LO [1], the nuclear mean-field is local and contains derivative operators up to sixth order. The locality allows for an effective and fast solution of the self-consistent equations. Versions of this program held in the CPC repository in Mendeley Data AEGK_v1_0; HOSPHE (v1.02); 10.1016/j.cpc.2010.05.022 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/pt4ynbf5dx.1
title: Extracting S-matrix poles for resonances from numerical scattering data: Type-II Padé reconstruction

description: Abstract We present a FORTRAN 77 code for evaluation of resonance pole positions and residues of a numerical scattering matrix element in the complex energy (CE) as well as in the complex angular momentum (CAM) planes. Analytical continuation of the S-matrix element is performed by constructing a type-II Padé approximant from given physical values (Bessis et al. (1994) [42]; Vrinceanu et al. (2000) [24]; Sokolovski and Msezane (2004) [23]). The algorithm involves iterative 'preconditioning' of the num... Title of program: PADE II Catalogue Id: AEHO_v1_0 Nature of problem The package extracts the positions and residues of resonance poles from numerical scattering data supplied by the user. The data can then be used for quantitative analysis of interference patterns observed in elastic, inelastic and reactive integral and differential cross sections. Versions of this program held in the CPC repository in Mendeley Data AEHO_v1_0; PADE II; 10.1016/j.cpc.2010.10.002 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/rfy4bg3jk6.1
title: HidSecSOFTSUSY: Incorporating effects from hidden sectors in the numerical computation of the MSSM spectrum

description: Abstract SOFTSUSY is a software designed to solve the RG equations of the MSSM and compute its low energy spectrum. HidSecSOFTSUSY is an extension of the SOFTSUSY package which modifies the beta functions to include contributions from light dynamic fields in the hidden sector. Title of program: HidSecSOFTSUSY Catalogue Id: AEHP_v1_0 Nature of problem Calculating supersymmetric particle spectrum and mixing parameters while incorporating dynamic modes from the hidden sector into the renormalization group equations. The solution to the equations must be consistent with a high-scale boundary condition on supersymmetry breaking parameters, as well as a weak-scale boundary condition on gauge couplings, Yukawa couplings and the Higgs potential parameters. Versions of this program held in the CPC repository in Mendeley Data AEHP_v1_0; HidSecSOFTSUSY; 10.1016/j.cpc.2010.10.007 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/wwwt2k9mpc.1
title: Calculation of inclusive probabilities from single-particle amplitudes

description: Abstract On the basis of the independent particle model, used to describe collisions between ions and atoms involving many electrons, the formalism of inclusive probabilities allows the computation of many-electron transition probabilities from single-particle amplitudes. The method presented can answer practically any experimental question formulated in terms of a certain number of vacancies and occupancies as can be measured in a typical ion-atom collision experiment. It is specialised to calculate ... Title of program: INCLUS Catalogue Id: ACLU_v1_0 Nature of problem The program calculates many-particle inclusive probabilities from single-particle amplitudes as obtained within the independent particle model for collisions between ions and atoms. Versions of this program held in the CPC repository in Mendeley Data ACLU_v1_0; INCLUS; 10.1016/0010-4655(93)90170-H This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/84gndytbsm.8
title: Data for: Exploring the relationship between teacher enjoyment of mathematics, their attitudes towards student struggle and instructional time amongst early years primary teachers

description: Survey data from a sample of 102 teachers and teacher-leaders (Foundation to Year 2) from a professional learning day in Melbourne, Australia. Amongst other things, the data set captures teacher attitudes towards student struggle, teacher enjoyment of teaching mathematics and instructional time.
DOI: 10.17632/9cvjf2kc66.1
title: The Monte Carlo program LESKO-F for deep inelastic e±p → e± X scattering at HERA including QED bremsstrahlung from the lepton line

description: Abstract A Monte Carlo event generator for deep inelastic electron (position) proton neutral current scattering at HERA energies is described. It includes O (α) QED bremsstrahlung from the lepton line and allows for longitudinal polarization of the lepton beam. Final particles are produced on the parton level, i.e. the final state is described by the four-momenta of lepton, quark, photon and proton remnant. Information on each generated event is stored in t... Title of program: LESKO-F version 2.2 Catalogue Id: ACJZ_v1_0 Nature of problem In deep inelastic electron proton scattering the QED radiative corrections, in particular the effects due to bremsstrahlung from the lepton line, are well known, in some regions of the phase space, to be rather big, even of the order of 100 per cent. These effects have to be calculated if we want to extract physically significant information from the experimental data, e.g. for the measurement of the proton structure functions. The QED radiative effects, as it is generally known, depend substant ... Versions of this program held in the CPC repository in Mendeley Data ACJZ_v1_0; LESKO-F version 2.2; 10.1016/0010-4655(92)90150-W This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/mb92rhmzdb.1
title: ODPEVP: A program for computing eigenvalues and eigenfunctions and their first derivatives with respect to the parameter of the parametric self-adjoined Sturm–Liouville problem

description: Abstract A FORTRAN 77 program is presented for calculating with the given accuracy eigenvalues, eigenfunctions and their first derivatives with respect to the parameter of the parametric self-adjoined Sturm-Liouville problem with the parametric third type boundary conditions on the finite interval. The program calculates also potential matrix elements - integrals of the eigenfunctions multiplied by their first derivatives with respect to the parameter. Eigenvalues and matrix elements computed by the O... Title of program: ODPEVP Catalogue Id: AEDV_v1_0 Nature of problem The three-dimensional boundary problem for the elliptic partial differential equation with an axial symmetry similar to the Schrödinger equation with the Coulomb and transverse oscillator potentials is reduced to the two-dimensional one. The latter finds wide applications in modeling of photoionization and recombination of oppositively charged particles (positrons, antiprotons) in the magnet-optical trap [4], optical absorption in quantum wells [5], and channeling of likely charged particles in ... Versions of this program held in the CPC repository in Mendeley Data AEDV_v1_0; ODPEVP; 10.1016/j.cpc.2009.04.017 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)