cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/73w2w2txwr.1
title: A method for the accurate and smooth approximation of standard thermodynamic functions

description: Abstract A method is proposed for the calculation of approximations of standard thermodynamic functions. The method is consistent with the physical properties of standard thermodynamic functions. This means that the approximation functions are, in contrast to the hitherto used approximations, continuous and smooth in every temperature interval in which no phase transformations take place. The calculation algorithm was implemented by the SmoothSTF program in the C++ language which is part of this paper... Title of program: SmoothSTF Catalogue Id: AENH_v1_0 Nature of problem Standard thermodynamic functions (STF) of individual substances are given by thermal capacity at constant pressure, entropy and enthalpy. STF are continuous and smooth in every temperature interval in which no phase transformations take place. The temperature dependence of STF as expressed by the table of its values is for further application approximated by temperature functions. In the paper, a method is proposed for calculating approximation functions which, in contrast to the hitherto used a ... Versions of this program held in the CPC repository in Mendeley Data AENH_v1_0; SmoothSTF; 10.1016/j.cpc.2012.08.015 AENH_v1_1; SmoothSTF; 10.1016/j.cpc.2013.02.022 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/82kbyhs5pz.1
title: Tranal - a program for the translation of symbolic algol into symbolic Algol II

description: Title of program: TRANAL Catalogue Id: ABUN_v1_0 Nature of problem Two symbolic styles of Algol 60 programming have previously been developed for the expression of partial differential equations in vector form: SAI which solves the equations directly but executes slowly because of the large number of nested procedure calls involved and SAII which is used to generate an optimized version of the program in a chosen target language. Conversion from SAI to SAII has previously been carried out by hand and the present program TRANAL is intended to preform this proces ... Versions of this program held in the CPC repository in Mendeley Data ABUN_v1_0; TRANAL; 10.1016/0010-4655(76)90036-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/98r43m8f9f.1
title: POTLIB2Math: A Mathematica interface to the potential energy surface library for chemical systems

description: Abstract The theoretical description of molecular dynamics proceeds from the specification of an appropriate Born–Oppenheimer potential energy surface (PES) or surfaces. For many chemical systems, such surfaces are incorporated within a repository of standardized FORTRAN codes known as POTLIB. The present work describes a Mathematica package that uses a MathLink interface to interactively call POTLIB subroutines from within a Mathematica session. This allows for rapid prototyping and deployment of new... Title of program: POTLIB2Math Catalogue Id: AEQJ_v1_0 Nature of problem POTLIB [1, 2] is a collection of FORTRAN subprograms that calculate potential energy surfaces and gradients for various chemical systems as a function of molecular geometry. The objective of this work is to develop an interface that allows users to interactively execute POTLIB subprograms from within a Mathematica session. Versions of this program held in the CPC repository in Mendeley Data AEQJ_v1_0; POTLIB2Math; 10.1016/j.cpc.2013.08.011 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/9fx7nkrkb6.1
title: High speed evaluation of F 0(x)

description: Title of program: DFZERO Catalogue Id: ACAA_v1_0 Nature of problem Much physical insight into the fundamental nature of molecules arises directly and indirectly from the calculation of the electronic energy. However, the ease of evaluating the various integrals that arise in the calculation of the electronic energy is strongly basis set dependent. The use of spherical Gaussian basis orbitals allows major simplifications to occur in the integral evaluations, for all of the integrals that are required can be evaluated analytically, and require only the auxiliary ... Versions of this program held in the CPC repository in Mendeley Data ACAA_v1_0; DFZERO; 10.1016/0010-4655(71)90053-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/gm69fzpy94.1
title: Novel algorithm and MATLAB-based program for automated power law analysis of single particle, time-dependent mean-square displacement

description: Abstract In many physical and biophysical studies, single-particle tracking is utilized to reveal interactions, diffusion coefficients, active modes of driving motion, dynamic local structure, micromechanics, and microrheology. The basic analysis applied to those data is to determine the time-dependent mean-square displacement (MSD) of particle trajectories and perform time- and ensemble-averaging of similar motions. The motion of particles typically exhibits time-dependent power-law scaling, and only... Title of program: LINSA (acronym: linear segment analysis) Catalogue Id: AEMD_v1_0 Nature of problem In many physical and biophysical areas employing single-particle tracking, having the time-dependent power-laws governing the time-averaged meansquare displacement (MSD) of a single particle is crucial. Those power-laws determine the mode-of-motion and hint at the underlying mechanisms driving motion. Accurate determination of the power laws that describe each trajectory will allow categorization into groups for further analysis of single trajectories or ensemble analysis, e.g. ensemble and time ... Versions of this program held in the CPC repository in Mendeley Data AEMD_v1_0; LINSA (acronym: linear segment analysis); 10.1016/j.cpc.2012.03.001 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/j6rtnhm7vs.1
title: Simulation of n-qubit quantum systems. III. Quantum operations

description: Abstract During the last decade, several quantum information protocols, such as quantum key distribution, teleportation or quantum computation, have attracted a lot of interest. Despite the recent success and research efforts in quantum information processing, however, we are just at the beginning of understanding the role of entanglement and the behavior of quantum systems in noisy environments, i.e. for nonideal implementations. Therefore, in order to facilitate the investigation of entanglement an... Title of program: FEYNMAN Catalogue Id: ADWE_v3_0 Nature of problem Today, entanglement is identified as the essential resource in virtually all aspects of quantum information theory. In most practical implementations of quantum information protocols, however, decoherence typically limits the lifetime of entanglement. It is therefore necessary and highly desirable to understand the evolution of entanglement in noisy environments. Versions of this program held in the CPC repository in Mendeley Data ADWE_v1_0; FEYNMAN; 10.1016/j.cpc.2005.07.006 ADWE_v2_0; FEYNMAN; 10.1016/j.cpc.2006.03.006 ADWE_v3_0; FEYNMAN; 10.1016/j.cpc.2007.02.106 ADWE_v4_0; FEYNMAN; 10.1016/j.cpc.2008.06.007 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/jg5kdgkrd4.1
title: A program generator for the incomplete LU decomposition-conjugate gradient (ILUCG) method

description: Title of program: GENLU Catalogue Id: ABSE_v1_0 Nature of problem The program generator GENLU and the resultant incomplete LU decomposition-conjugate gradient (ILUCG) solver SOLLU are applicable to a wide range of physical problems, in particular those modelled by partial differential equations. Elliptic, parabolic and hyperbolic types of equations are all covered since the method can be used to solve any sparse system of linear equations with a non-singular matrix of coefficients. In practice it is desirable that the matrix be diagonally dominant because othe ... Versions of this program held in the CPC repository in Mendeley Data ABSE_v1_0; GENLU; 10.1016/0010-4655(79)90021-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/krbdg2rp2t.1
title: Molsimil - 88: Molecular similarity calculations using a CNDO-like approximation

description: Abstract The implementation of a molecular similarity algorithm in a CNDO-like approach has been performed owing to the fact that the information provided by such a procedure does not need great refinement. The present version of MOLSIMIL-88 has been written in FORTRAN-77 for use in IBM-PC or Compatible XT/AT machines with math co-processor. The code has been designed to be compatible and transferable to any machine with an adequate compiler facility. Program dimensions can be changed with minimal edi... Title of program: MOLSIMIL-88 Catalogue Id: ABJG_v1_0 Nature of problem Molecular Similarity Measures are performed between two molecular structures throughout their electronic density distribution approximated using a Complete Neglect of Differential Overlap (CNDO). The parameters chosen here as Similarity Measures are a Correlation Coefficient and a related Euclidean Distance. Within a family of molecules the pairwise similarity measures build up a positive definite matrix, which can be used to construct trees and graphs or to analyze the correlation matrix princi ... Versions of this program held in the CPC repository in Mendeley Data ABJG_v1_0; MOLSIMIL-88; 10.1016/0010-4655(89)90070-2 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/kssjnn99gm.1
title: Qcompiler: Quantum compilation with the CSD method

description: Abstract In this paper, we present a general quantum computation compiler, which maps any given quantum algorithm to a quantum circuit consisting a sequential set of elementary quantum logic gates based on recursive cosine-sine decomposition. The resulting quantum circuit diagram is provided by directly linking the package output written in LaTeX to Qcircuit.tex . We illustrate the use of the Qcompiler package through various examples with full details of the derived q... Title of program: Qcompiler Catalogue Id: AENX_v1_0 Nature of problem Decompose any given unitary operation into a quantum circuit with only elementary quantum logic gates. Versions of this program held in the CPC repository in Mendeley Data AENX_v1_0; Qcompiler; 10.1016/j.cpc.2012.10.019 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/m97ynckzr5.1
title: Subroutine library for partial differential approximants

description: Abstract Partial differential approximants can accurately approximate functions of two variables, even when the only information available concerning the function is a finite number of terms in its power series expansion. They are particularly effective in the approximation of multisingular functions. After a brief review we present a library of FORTRAN 77 subroutines which generate and analyze partial differential approximants. A driver program which demonstrates the library's use is also included. ... Title of program: PARTIAL DIFFERENTIAL APPROXIMANT Catalogue Id: ABTW_v1_0 Nature of problem The approximation of a two-variable function known only through a finite number of terms in its power series expansion. Versions of this program held in the CPC repository in Mendeley Data ABTW_v1_0; PARTIAL DIFFERENTIAL APPROXIMANT; 10.1016/0010-4655(90)90051-2 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/rrcnrp3dkx.1
title: CosmoTransitions: Computing cosmological phase transition temperatures and bubble profiles with multiple fields

description: Abstract I present a numerical package (CosmoTransitions) for analyzing finite-temperature cosmological phase transitions driven by single or multiple scalar fields. The package analyzes the different vacua of a theory to determine their critical temperatures (where the vacuum energy levels are degenerate), their supercooling temperatures, and the bubble wall profiles which separate the phases and describe their tunneling dynamics. I introduce a new method of path deformation to find the profiles of b... Title of program: CosmoTransitions Catalogue Id: AEML_v1_0 Nature of problem I describe a program to analyze early-Universe finite-temperature phase transitions with multiple scalar fields. The goal is to analyze the phase structure of an input theory, determine the amount of supercooling at each phase transition, and find the bubble-wall profiles of the nucleated bubbles that drive the transitions. Versions of this program held in the CPC repository in Mendeley Data AEML_v1_0; CosmoTransitions; 10.1016/j.cpc.2012.04.004 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/t6spjtc7sj.1
title: Castor 2: A two-dimensional laser target code

description: Title of program: CASTOR 2 Catalogue Id: ABUY_v1_0 Nature of problem The purpose of CASTOR 2 is to calculate the behaviour of laser- irradiated targets of moderate to high atomic Z. A two-dimensional MHD model in cylinder (r,z) geometry ... CORRECTION SUMMARY: Vol:Year:Page 23:1981:109 "000A CORRECTION 10/03/81" "CASTOR 2: a two-dimensional laser target code. (C.P.C. 17(1979)397)." J.P. Christiansen; N.K. Winsor Note: correction instructions are contained in source code Versions of this program held in the CPC repository in Mendeley Data ABUY_v1_0; CASTOR 2; 10.1016/0010-4655(79)90103-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/vc8r7r4rb4.1
title: EMILIA, the LS counting efficiency for electron-capture and capture-gamma emitters

description: Abstract This version includes new aspects that improve the computation of the counting efficiency for each one of the three available atomic rearrangement detection models (i.e., KLM, KL_1 L_2 L_3 M and KLMN). The first modification involves a correction algorithm that simulates the non-linear response of the detector to photoionization for low-energy X-ray photons. Although this correction has the inconvenience of substantially increasing the number of atomic rearrangement detection pathways, the co... Title of program: EMILIA Catalogue Id: ADWK_v1_0 Nature of problem The determination of radioactivity in liquid samples of electron-capture nuclides is demanded in radiation physics, radiation protection, dosimetry, radiobiology and nuclear medicine. The CIEMAT/NIST method has proved to be suitable for radionuclide standardizations when the counting efficiency of the liquid-scintillation spectrometer is sufficiently high. Although the method has widely been applied to beta-ray nuclides, its applicability to electron-capture nuclides nowadays has not the require ... Versions of this program held in the CPC repository in Mendeley Data ADWK_v1_0; EMILIA; 10.1016/j.cpc.2005.08.004 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/ws3tz3v5gc.1
title: Automatic computation of quantum-mechanical bound states and wavefunctions

description: Abstract We discuss the automatic solution of the multichannel Schrödinger equation. The proposed approach is based on the use of a CP method for which the step size is not restricted by the oscillations in the solution. Moreover, this CP method turns out to form a natural scheme for the integration of the Riccati differential equation which arises when introducing the (inverse) logarithmic derivative. A new Prüfer type mechanism which derives all the required information from the propagation of the i... Title of program: MATCAS Catalogue Id: AEON_v1_0 Nature of problem Computation of eigenvalues and eigenfunctions of multichannel Schrödinger equations appearing in quantum mechanics. Versions of this program held in the CPC repository in Mendeley Data AEON_v1_0; MATCAS; 10.1016/j.cpc.2012.12.016 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/z6j5hj6vtv.1
title: SymbMat: Symbolic computation of quantum transition matrix elements

description: Abstract We have developed a set of Mathematica notebooks to compute symbolically quantum transition matrices relevant for atomic ionization processes. The utilization of a symbolic language allows us to obtain analytical expressions for the transition matrix elements required in charged-particle and laser induced ionization of atoms. Additionally, by using a few simple commands, it is possible to export these symbolic expressions to standard programming languages, such as Fortran or C, for the subseq... Title of program: SymbMat Catalogue Id: AEMI_v1_0 Nature of problem The notebooks generate analytical expressions for quantum transition matrix elements required in diverse atomic processes: ionization by ion, electron, or photon impact and ionization within the framework of strong field physics. In charged-particle collisions approaches based on perturbation theory enjoy widespread utilization. Accordingly, we have chosen the First Born Approximation and Distorted Wave theories as examples. In light-matter interactions, the main ingredient for many types of cal ... Versions of this program held in the CPC repository in Mendeley Data AEMI_v1_0; SymbMat; 10.1016/j.cpc.2012.03.020 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/4343yhkn8x.1
title: GTROTA: A code for the solution of the coupled nonlinear extended neoclassical rotation equations in tokamak plasmas using successive over-relaxation and simulated annealing

description: Abstract GTROTA (Georgia Tech ROTAtion) is a code that solves the extended neoclassical rotation equations for tokamak plasmas, derived from the multifluid moment equations (including electromagnetic effects) in generalized toroidal magnetic flux surface geometry. It computes the toroidal and poloidal fluid rotation velocities and the in–out and up–down density asymmetries at each radial location. The solution of these equations is accomplished iteratively, using a physically motivated decomposition, ... Title of program: GTROTAv1 Catalogue Id: AEPT_v1_0 Nature of problem Tokamak plasma rotation velocities and the poloidal in-out and up-down asymmetries of plasma densities are calculated from the coupled set of nonlinear equations, which shows a very instable iterative dynamics. To solve for the true solution for this nonlinearly coupled system that does not converge to a single solution, physics-based determination of the true solution becomes necessary and GTROTA provides the algorithm for users to find the true solution from the nonlinear topological maps. Versions of this program held in the CPC repository in Mendeley Data AEPT_v1_0; GTROTAv1; 10.1016/j.cpc.2013.06.006 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/4ckjcwsycs.1
title: A Maple package for transforming series, sequences and functions

description: Abstract In recent years many powerful sequence transformations, mainly nonlinear methods, for increasing the rate and expanding the domain of the convergence of series (sequences) were designed. The program trans is a revised package of Maple functions for transforming symbolic and numerical series (sequences) as well as functions having formal series expansions. Each sequence transformation is performed using a special recursive algorithm. This approach yields more efficient programs compared to an ... Title of program: TRANS Catalogue Id: ABRN_v2_0 [ACBL] Nature of problem The evaluation of slowly convergent series (sequences), the summation of divergent series and the rational approximation of functions having formal series expansions are problems which occur quite frequently in the mathematical analysis of physical problems. For example, the summation of divergent series is of great importance in the large order perturbation theory of quantum mechanical systems. Versions of this program held in the CPC repository in Mendeley Data ABRN_v1_0; BH; 10.1016/0010-4655(90)90178-4 ABRN_v2_0; TRANS; 10.1016/0010-4655(91)90026-H This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/7jprnbcc4j.1
title: Olympus and preprocessor package for an IBM 370/165

description: Title of program: OLYMPUS FOR IBM 370/165 Catalogue Id: ABUF_v2_0 [ABUJ] Nature of problem A standard methodology called the OLYMPUS system has been established for constructing, testing and operating Fortran programs which solve equations describing initial-value problems. A previously-published control and utility package implements this system for the ICL 4/70, and the present package contains the corresponding version for IBM 360/370 series computers. It also includes a Fortran preprocessor which will insert labelled COMMON blocks into a source file using only one master copy of C ... Versions of this program held in the CPC repository in Mendeley Data ABUF_v1_0; OLYMPUS; 10.1016/0010-4655(74)90026-5 ABUF_v2_0; OLYMPUS FOR IBM 370/165; 10.1016/0010-4655(75)90056-9 ABUF_v3_0; OLYMPUS FOR CDC 6500; 10.1016/0010-4655(75)90004-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/9b5mbjschj.1
title: GravitinoPack and decays of supersymmetric metastable particles

description: Abstract We present the package GravitinoPack that calculates the two- and three-body decays of unstable supersymmetric particles involving the gravitino in the final or initial state. In a previous paper, we already showed results for the gravitino decaying into two and three particles. In this paper, we incorporate the processes where an unstable neutralino, stau or stop decays into a gravitino and Standard Model particles. This is the case in gravitino dark matter supersymmetric models, where the g... Title of program: GravitinoPack Catalogue Id: AEZL_v1_0 Nature of problem If Supersymmetry (SUSY) is realized in nature, each Standard Model (SM) particle is accompanied by its superpartner. The gravitino, the spin 3/2 superpartner of the graviton, belongs to the spectrum of the most important supersymmetric models. The gravitino can be the Lightest Supersymmetric Particle (LSP), in the so-called gravitino Dark Matter (DM) models. Thus, the Next to the Lightest Supersymmetric Particle (NLSP) is long-lived, since it decays gravitationally to the LSP (gravitino) and SM ... Versions of this program held in the CPC repository in Mendeley Data AEZL_v1_0; GravitinoPack; 10.1016/j.cpc.2015.12.027 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/cn389w5dxg.1
title: Radial radiative flux in cylindrically symmetric arcs

description: Title of program: RADFL Catalogue Id: ABUW_v1_0 Nature of problem In the core of high temperature cylindrical electric arcs a net radiative flux of energy occurs in the outward radial direction. The code described here calculates the radiative flux within a frequency range and at a radial position which are user-specified, taking account of continuum and line radiation and the N2 (Birge-Hopfield no.2) molecular band radiation. The spectral data used is for nitrogen. Versions of this program held in the CPC repository in Mendeley Data ABUW_v1_0; RADFL; 10.1016/0010-4655(78)90117-0 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)