cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/bvfcxsy4bt.1
title: A program for calculating photonic band structures, Green's functions and transmission/reflection coefficients using a non-orthogonal FDTD method

description: Abstract In this paper we present an updated version of our ONYX program for calculating photonic band structures using a non-orthogonal finite difference time domain method. This new version employs the same transparent formalism as the first version with the same capabilities for calculating photonic band structures or causal Green's functions but also includes extra subroutines for the calculation of transmission and reflection coefficients. Both the electric and magnetic fields are placed onto a d... Title of program: ONYX Version 2.1 Catalogue Id: ADIJ_v2_0 [ADLU] Nature of problem Efficient calculation of either photonic dispersion relationships, Green's functions or transmission and reflection coefficients for photons in complex dielectric structures. Versions of this program held in the CPC repository in Mendeley Data ADIJ_v1_0; ONYX; 10.1016/S0010-4655(98)00049-6 ADIJ_v2_0; ONYX Version 2.1; 10.1016/S0010-4655(99)00543-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/dc7p5gjmjf.1
title: JADAMILU: a software code for computing selected eigenvalues of large sparse symmetric matrices

description: Abstract A new software code for computing selected eigenvalues and associated eigenvectors of a real symmetric matrix is described. The eigenvalues are either the smallest or those closest to some specified target, which may be in the interior of the spectrum. The underlying algorithm combines the Jacobi–Davidson method with efficient multilevel incomplete LU (ILU) preconditioning. Key features are modest memory requirements and robust convergence to accurate solutions. Parameters needed for incomplete ... Title of program: JADAMILU Catalogue Id: ADZT_v1_0 Nature of Problem Any physical problem requiring the computation of a few eigenvalues of a symmetric matrix. Versions of this program held in the CPC repository in Mendeley Data ADZT_v1_0; JADAMILU; 10.1016/j.cpc.2007.08.004 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/mrd4bnjymf.1
title: The grasp2K relativistic atomic structure package

description: Abstract This paper describes grasp2K, a general-purpose relativistic atomic structure package. It is a modification and extension of the GRASP92 package by [F.A. Parpia, C. Froese Fischer, I.P. Grant, Comput. Phys. Comm. 94 (1996) 249]. For the sake of continuity, two versions are included. Version 1 retains the GRASP92 formats for wave functions and expansion coefficients, but no longer requires preprocessing and more default options have been introduced. Modifications have eliminated some errors, i... Title of program: grasp2K Catalogue Id: ADZL_v1_0 Nature of problem Prediction of atomic spectra - atomic energy levels, oscillator strengths, and radiative decay rates - using a 'fully relativistic' approach. Versions of this program held in the CPC repository in Mendeley Data ADZL_v1_0; grasp2K; 10.1016/j.cpc.2007.06.002 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/rcdmpvhtb3.1
title: ViPA: A computer program for vector projection analysis of normal vibrational modes of molecules

description: Abstract We describe a program designed to give a quantitative comparison of the normal vibrational modes of similar molecules by using calculated force constant matrices. The program uses the normal modes of one molecule to form a basis set to describe the normal modes of a second, similar molecule. Vibrational projection analysis, a specific application of vector projection analysis, is thus used to determine a percentage similarity by calculating the dot product between each of the 3N normal modes ... Title of program: ViPA Catalogue Id: ADID_v1_0 Nature of problem Provide a quantitative comparison of the normal vibrational modes [1] of similar molecules, including molecules related by a perturbation of atomic masses, chemical bonding, electronic states, non-covalent contacts or some other factor. This virtually automates the process of transferring normal mode descriptions from one molecule to another, structurally similar molecule. Versions of this program held in the CPC repository in Mendeley Data ADID_v1_0; ViPA; 10.1016/S0010-4655(98)00038-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/szg3v273j2.1
title: Pair potential calculation of molecular associations: a vectorized version

description: Abstract The program AMYRVF is a vectorized and largely modified version of a previous program called AMYR for calculating molecular associations by means of Fraga's pair-wise atom-atom potential. Three new minimization procedures have been implemented as well as other improvements such as the inclusion of new pair-wise dispersion energy terms with damping functions, and the calculation of topological indices. Benchmark tests have been carried out on an IBM 3090 150E VF; the timings for the new vector... Title of program: AMYRVF Catalogue Id: ACBG_v1_0 Nature of problem This program determines the optimum separation and relative orientation of two interacting molecular systems through a minimization of the interaction energy. Versions of this program held in the CPC repository in Mendeley Data ACBG_v1_0; AMYRVF; 10.1016/0010-4655(91)90081-U This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/x9kdb34f9d.1
title: Feynman graph generation and calculations in the Hopf algebra of Feynman graphs

description: Title of program: <b>feyngen, feyncop</b> Catalogue Id: AEUB_v1_0 Nature of problem Performing explicit calculations in quantum field theory Feynman graphs are indispensable. Infinities arising in the perturbative calculations make renormalization necessary. On a combinatorial level renormalization can be encoded using a Hopf algebra [2] whose coproduct incorporates the BPHZ procedure. Upcoming techniques initiated an interest in relatively large loop order Feynman diagrams which are not accessible by traditional tools. Versions of this program held in the CPC repository in Mendeley Data AEUB_v1_0; <b>feyngen, feyncop</b>; 10.1016/j.cpc.2014.07.023 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/yyf2b7ftrf.1
title: Electronic Green scattering with n-fold symmetry axis from block circulant matrices

description: Abstract The electronic scattering Green function formalism is applied to a system processing a n-fold symmetry axis. A suitable discretization of the Lippmann-Schwinger equations leads to the inversion of block circulant matrices. This calculation is carried out by using a specialized algorithm, also described, which fully exploits the formal consequences of symmetry. Title of program: ELECTRONIC GREEN SCATTERING Catalogue Id: ADHN_v1_0 Nature of problem The purpose of this computer program is to calculate the scattered wavefunction for an electron encountering a potential barrier invariant under the operation of the Cn group. This is done by solving the linear system obtained in the framework of the Green function formalism. The Green function and the incident wavefunction coded in the program refer to the vacuum (with an unperturbed potential zero everywhere). These two functions could easily be changed if more analytical work can be carried o ... Versions of this program held in the CPC repository in Mendeley Data ADHN_v1_0; ELECTRONIC GREEN SCATTERING; 10.1016/S0010-4655(97)00141-0 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/zp5cy93cbz.1
title: TRIAC II. A MatLab code for track measurements from SSNT detectors

description: Abstract A computer program named TRIAC II written in MATLAB and running with a friendly GUI has been developed for recognition and parameters measurements of particles' tracks from images of Solid State Nuclear Track Detectors. The program, using image analysis tools, counts the number of tracks and depending on the current working mode classifies them according to their radii (Mode I—circular tracks) or their axis (Mode II—elliptical tracks), their mean intensity value (brightness) and their orienta... Title of program: TRIAC II Catalogue Id: ADZC_v1_0 Nature of problem Following the passage of a charged particle (protons and heavier) through a Solid State Nuclear Track Detector (SSNTD), a damage region is created, usually named latent track. After the chemical etching of the detectors in aqueous NaOH or KOH solutions, latent tracks can be sufficiently enlarged (with diameters of 1 Μm or more) to become visible under an optical microscope. Using the appropriate apparatus, one can record images of the SSNTD s surface. The shapes of the particle's tracks are stro ... Versions of this program held in the CPC repository in Mendeley Data ADZC_v1_0; TRIAC II; 10.1016/j.cpc.2007.04.002 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/4sf2g6gmdd.1
title: The Invar tensor package

description: Abstract The Invar package is introduced, a fast manipulator of generic scalar polynomial expressions formed from the Riemann tensor of a four-dimensional metric-compatible connection. The package can maximally simplify any polynomial containing tensor products of up to seven Riemann tensors within seconds. It has been implemented both in Mathematica and Maple algebraic systems. Title of program: Invar Tensor Package Catalogue Id: ADZK_v1_0 Nature of problem Manipulation and simplification of tensor expressions. Special attention on simplifying scalar polynomial expressions formed from the Riemann tensor on a four-dimensional metric-compatible manifold. Versions of this program held in the CPC repository in Mendeley Data ADZK_v1_0; Invar Tensor Package; 10.1016/j.cpc.2007.05.015 ADZK_v2_0; Invar Tensor Package v2.0; 10.1016/j.cpc.2008.04.018 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/522t3s2zwd.1
title: Ground state of the time-independent Gross–Pitaevskii equation

description: Abstract We present a suite of programs to determine the ground state of the time-independent Gross-Pitaevskii equation, used in the simulation of Bose-Einstein condensates. The calculation is based on the Optimal Damping Algorithm, ensuring a fast convergence to the true ground state. Versions are given for the one-, two-, and three-dimensional equation, using either a spectral method, well suited for harmonic trapping potentials, or a spatial grid. Title of program: GPODA Catalogue Id: ADZN_v1_0 Nature of problem The order parameter (or wave function) of a Bose-Einstein condensate (BEC) is obtained, in a mean field approximation, by the Gross-Pitaevskii equation (GPE)[1]. The GPE is a nonlinear Schrödinger-like equation, including here a confining potential. The stationary state of a BEC is obtained by finding the ground state of the time-independent GPE, ie, the order parameter that minimizes the energy. In addition to the standard three-dimensional GPE, tight traps can lead to effective two- or even on ... Versions of this program held in the CPC repository in Mendeley Data ADZN_v1_0; GPODA; 10.1016/j.cpc.2007.04.007 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/53trz72gm9.1
title: Collisions of electrons with hydrogen atoms II. Low-energy program using the method of the exterior complex scaling

description: Abstract While collisions of electrons with hydrogen atoms pose a well studied and in some sense closed problem, there is still no free computer code ready for “production use”, that would enable applied researchers to generate necessary data for arbitrary impact energies and scattering transitions directly if absent in on-line scattering databases. This is the second article on the Hex program package, which describes a new computer code that is, with a little setup, capable of solving the scattering... Title of program: hex-ecs Catalogue Id: AETI_v1_0 Nature of problem Solution of the two-particle Schrödinger equation in central field. Versions of this program held in the CPC repository in Mendeley Data AETI_v1_0; hex-ecs; 10.1016/j.cpc.2014.05.021 AETI_v2_0; hex-ecs; 10.1016/j.cpc.2016.03.020 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/7kgcs6fcpg.1
title: Moment distributions of clusters and molecules in the adiabatic rotor model

description: Abstract We present a Fortran program to compute the distribution of dipole moments of free particles for use in analyzing molecular beams experiments that measure moments by deflection in an inhomogeneous field. The theory is the same for magnetic and electric dipole moments, and is based on a thermal ensemble of classical particles that are free to rotate and that have moment vectors aligned along a principal axis of rotation. The theory has two parameters, the ratio of the magnetic (or electric) di... Title of program: AdiabaticRotor Catalogue Id: ADZO_v1_0 Nature of problem The system considered is a thermal ensemble of rotors having a magnetic or electric moment aligned along one of the principal axes. The ensemble is placed in an external field which is turned on adiabatically. The problem is to find the distribution of moments in the presence of the external field. Versions of this program held in the CPC repository in Mendeley Data ADZO_v1_0; AdiabaticRotor; 10.1016/j.cpc.2007.06.011 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/b4jpzwb8k4.1
title: A program for performing a numerical integration of the Schrödinger equation

description: Title of program: DIFEQ Catalogue Id: ACCC_v1_0 Nature of problem Differential equations of the form psi''(x) + (lambda-V(x))psi(x)=0, x in range (a,b) with boundary conditions psi(a)=psi(b)=0 are solved. The main purpose of this paper is to present a perturbative procedure for the calculations of approximate eigenvalues of the Schroedinger equation. Versions of this program held in the CPC repository in Mendeley Data ACCC_v1_0; DIFEQ; 10.1016/0010-4655(84)90072-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/c8gsmz8p33.1
title: TARCER — A mathematica program for the reduction of two-loop propagator integrals

description: Abstract TARCER is an implementation of the recurrence algorithm of O.V. Tarasov for the reduction of two-loop propagator integrals with arbitrary masses to a small set of basis integrals. The tensor integral reduction scheme is adapted to moment integrals emerging in operator matrix element calculations. Title of program: TARCER V 1.0 Catalogue Id: ADIF_v1_0 Nature of problem Reduction of Feynman integrals in pertubative two-loop calculations. Versions of this program held in the CPC repository in Mendeley Data ADIF_v1_0; TARCER V 1.0; 10.1016/S0010-4655(98)00042-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/m8k3c2bt8n.1
title: Symmetries and first order ODE patterns

description: Abstract A scheme for determining symmetries for certain families of first order ODEs, without solving any differential equations, and based mainly in matching an ODE to patterns of invariant ODE families, is presented. The scheme was implemented in Maple, in the framework of the ODEtools package and its ODE-solver. A statistics of the performance of this approach in solving the first order ODE examples of Kamke's book (E. Kamke, Differentialgleichungen: Lösungsmethoden und Lösungen (Chelsea, New York... Title of program: Extension to ODEtools package Catalogue Id: ADIP_v1_0 Nature of problem Analytical solving of first order ordinary differential equations using symmetry methods. Versions of this program held in the CPC repository in Mendeley Data ADIP_v1_0; Extension to ODEtools package; 10.1016/S0010-4655(98)00071-X This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/mj3hthfvrn.1
title: Motion of a charged particle in an axisymmetric longitudinal magnetic field that is inversely proportional to the radius

description: Abstract An exact solution to the equations of motion of a charged particle in an axisymmetric magnetic field inversely proportional to the distance from the axis of symmetry is described and a FORTRAN code computing this solution is provided. This solution involves only elementary mathematical functions, however, it requires finding a root of a transcendental equation numerically. Although not particularly complicated in principle, this process is tedious in implementation as it requires considering ... Title of program: BinvR Catalogue Id: AEVC_v1_0 Nature of problem Tracing the motion of a charged particle in a particular magnetic field. Versions of this program held in the CPC repository in Mendeley Data AEVC_v1_0; BinvR; 10.1016/j.cpc.2014.12.001 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/twnmp5vmhz.1
title: POTHEA: A program for computing eigenvalues and eigenfunctions and their first derivatives with respect to the parameter of the parametric self-adjoined 2D elliptic partial differential equation

description: Abstract A FORTRAN 77 program is presented for calculating with the given accuracy eigenvalues, surface eigenfunctions and their first derivatives with respect to a parameter of the parametric self-adjoined 2D elliptic partial differential equation with the Dirichlet and/or Neumann type boundary conditions on a finite two-dimensional region. The program calculates also potential matrix elements that are integrals of the products of the surface eigenfunctions and/or the first derivatives of the surface... Title of program: POTHEA Catalogue Id: AESX_v1_0 Nature of problem Solutions of boundary value problems (BVPs) for the elliptic partial differential equations (PDEs) of the Schrödinger type find wide application in molecular, atomic and nuclear physics, for example, in three-dimensional tunneling of a diatomic molecule incident upon a potential barrier, fission model of collision of heavy ions, fragmentation of light nuclei, a hydrogen atom in magnetic field, photoionization of helium like atoms, one photon ionization of atoms, electron-impact ionization of mol ... Versions of this program held in the CPC repository in Mendeley Data AESX_v1_0; POTHEA; 10.1016/j.cpc.2014.04.014 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/v9gmwsz355.1
title: Fast quantum Monte Carlo on a GPU

description: Abstract We present a scheme for the parallelization of quantum Monte Carlo method on graphical processing units, focusing on variational Monte Carlo simulation of bosonic systems. We use asynchronous execution schemes with shared memory persistence, and obtain an excellent utilization of the accelerator. The CUDA code is provided along with a package that simulates liquid helium-4. The program was benchmarked on several models of Nvidia GPU, including Fermi GTX560 and M2090, and the Kepler architectu... Title of program: QL Catalogue Id: AEUP_v1_0 Nature of problem QL package executes variational Monte Carlo for liquid helium-4 with Aziz II interaction potential and a Jastrow pair product trial wavefunction. Sampling is performed with a Metropolis scheme applied to single-particle updates. With minimal changes, the package can be applied to other bosonic fluids, given a pairwise interaction potential and a wavefunction in the form of a product of one- and two-body correlation factors. Versions of this program held in the CPC repository in Mendeley Data AEUP_v1_0; QL; 10.1016/j.cpc.2014.09.016 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/2gcb9tjknz.1
title: KANTBP: A program for computing energy levels, reaction matrix and radial wave functions in the coupled-channel hyperspherical adiabatic approach

description: Abstract A FORTRAN 77 program is presented which calculates energy values, reaction matrix and corresponding radial wave functions in a coupled-channel approximation of the hyperspherical adiabatic approach. In this approach, a multi-dimensional Schrödinger equation is reduced to a system of the coupled second-order ordinary differential equations on the finite interval with homogeneous boundary conditions of the third type. The resulting system of radial equations which contains the potential matrix ... Title of program: KANTBP Catalogue Id: ADZH_v1_0 Nature of problem In the hyperspherical adiabatic approach [2-4], a multi-dimensional Schrödinger equation for a two-electron system [5] or a hydrogen atom in magnetic field [6] is reduced by separating the radial coordinate ρ from the angular variables to a system of second-order ordinary differential equations which contain potential matrix elements and first-derivative coupling terms. The purpose of this paper is to present the finite element method procedure based on the use of high-order accuracy approximati ... Versions of this program held in the CPC repository in Mendeley Data ADZH_v1_0; KANTBP; 10.1016/j.cpc.2007.05.016 ADZH_v2_0; KANTBP; 10.1016/j.cpc.2008.06.005 ADZH_v3_0; KANTBP; 10.1016/j.cpc.2014.08.002 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/52bnkzkrd8.1
title: Parallelization of adaptive MC integrators

description: Abstract Monte Carlo (MC) methods for numerical integration seem to be embarrassingly parallel on first sight. When adaptive schemes are applied in order to enhance convergence however, the seemingly most natural way of replicating the whole job on each processor can potentially ruin the adaptive behaviour. Using the popular VEGAS-Algorithm as an example an economic method of semi-micro parallelization with variable grain-size is presented and contrasted with another straightforward approach of macro-... Title of program: pvegas.c Catalogue Id: ADGU_v1_0 Nature of problem Monte Carlo (MC) methods for numerical integration seem to be embarassingly parallel on first sight. When adaptive schemes are applied in order to enhance convergence however, the seemingly most natural way of replicating the whole job on each processor can potentially ruin the adaptive behaviour. Using the popular VEGAS- Algorithm as an example an economic method of semi-micro parallelization with variable grain-size is presented and contrasted with another straightforward approach of macro-par ... Versions of this program held in the CPC repository in Mendeley Data ADGU_v1_0; pvegas.c; 10.1016/S0010-4655(97)00099-4 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)