cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/wz5k8wfpt6.1
title: Computational implementation of the Kubo formula for the static conductance: Application to two-dimensional quantum dots

description: Abstract Kubo formula is used to get the DC conductance of a statistical ensemble of two-dimensional clusters of the square lattice in the presence of standard diagonal disorder, a uniform magnetic field and random magnetic fluxes. Working within a one-band tight-binding approach the calculation is quite general. The shape of the cluster is rectangular with ideal leads attached to opposite corners. Both geometrical characteristics and physical parameters can be easily selected. The output is just the ... Title of program: KUBO Catalogue Id: ADKI_v1_0 Nature of problem Conductance evaluation plays a central role in the study of the physical properties of quantum dots [1]. The finite mesoscopic system under study is connected to infinite leads defining an infinitesimal voltage drop. Kubo formula is used for the conductance calculation once the Green function of the whole system is known. Dependence of the conductance on the number of conducting modes in the leads, size and shape of the dot, Fermi energy, presence of conventional diagonal disorder or random magn ... Versions of this program held in the CPC repository in Mendeley Data ADKI_v1_0; KUBO; 10.1016/S0010-4655(99)00206-4 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/7kcsdcphb4.1
title: Single leptoquark production at high-energy e+e− colliders

description: Abstract A study of the production and the decay of scalar and vector leptoquarks at high-energy e^+ e^-colliders is presented. All tree-order contributions to single leptoquark production have been calculated and incorporated in the Monte Carlo event generator ERATO-LQ. Title of program: ERATO-LQ Catalogue Id: ADKD_v1_0 Nature of problem Leptoquark states emerge in several theoretical frameworks, including the Pati-Salam model, the MSSM, and composite models of quarks and leptons. Leptoquark states coupled to the first generation leptons and quarks can be studied in e+e- colliders. The dominant mode, for leptoquark masses close to the energy threshold, is the single leptoquark production. Leptoquarks can be studied by selecting events with leptons and jets and by investigating the invariant mass distribution of the lepton plus j ... Versions of this program held in the CPC repository in Mendeley Data ADKD_v1_0; ERATO-LQ; 10.1016/S0010-4655(99)00193-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/drpbj4ktgm.1
title: QUALITY: A program to assess basis set quality

description: Abstract A program to analyze in detail the quality of basis sets is presented. The information provided by the application of a wide variety of (atomic and/or molecular) quality criteria is processed by using a methodology that allows one to determine the most appropriate quality test to select a basis set to compute a given (atomic or molecular) property. Fuzzy set theory is used to choose the most adequate basis set to compute simultaneously a set of properties. Title of program: QUALITY Catalogue Id: ADIN_v1_0 Nature of problem Given a number of basis sets and a set of (atomic or molecular) properties, the most appropriate basis set to compute all properties considered is selected by the program. Versions of this program held in the CPC repository in Mendeley Data ADIN_v1_0; QUALITY; 10.1016/S0010-4655(98)00063-0 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/dz9zhn4mfz.1
title: Unified approach for exact calculation of angular momentum coupling and recoupling coefficients

description: Abstract We present schemes to reformulate all the 3j, 6j and 9j symbols in a form which is the product of two factors. One is a prefactor which is the square root of integer products and quotients. The other is the summation of the products of binomial coefficients. In the calculation of these factors, we utilize two types of number representation: the prime number representation for the prefactor, and the 32768-base number representation for the summation terms. This makes it possible to tabulate or... Title of program: 369j Catalogue Id: ADKL_v1_0 Nature of problem Angular momentum coupling and recoupling coefficients occur in almost all of the areas using quantum mechanics. The accurate and fast calculation of 3j, 6j and 9j symbols is required in a variety of situations in nuclear physics, atomic physics, molecular physics, and astrophysics, etc. Versions of this program held in the CPC repository in Mendeley Data ADKL_v1_0; 369j; 10.1016/S0010-4655(99)00232-5 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/sp7fdks42s.1
title: Implementation of the partitioned-data-set concept for CDC computers

description: Title of program: CDC PARTITIONED DATA SETS Catalogue Id: ACZQ_v1_0 Nature of problem Users' programs may need to make input/output to numerous sets of similar data, each to be read sequentially but in an order to be specified at execution time. It is convenient to group the sets of data into a single data set on a random-access device and arrange for the sequential transfer of the data for an individual 'member'. Documentary information and backup capacities may also be desired. Versions of this program held in the CPC repository in Mendeley Data ACZQ_v1_0; CDC PARTITIONED DATA SETS; 10.1016/0010-4655(80)90066-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/xzyhz72ryz.1
title: SLCPM12 — A program for solving regular Sturm—Liouville problems

description: Abstract The code SLCPM12 first converts the original Sturm—Liouville equation into an equation of the Schrödinger form and then it solves the latter by means of a suited highly accurate method. The conversion is done by using Liouville's transformation and the numerical method for solving the Schrödinger equation is CPM12, 10 developed by Ixaru, De Meyer and Vanden Berghe, CP Methods for the Schrödinger Equation revisited, J. Comput. Appl. Math. (1998). The new code is by far faster and more accurate... Title of program: SLCPM12 Catalogue Id: ADJV_v1_0 Nature of problem Problems in classical and quantum mechanics which involve eigenstates. Versions of this program held in the CPC repository in Mendeley Data ADJV_v1_0; SLCPM12; 10.1016/S0010-4655(98)00181-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/23vmgmwryg.1
title: Asymptotic energy and wave function of one-electron molecular orbital

description: Abstract A program for the calculation of one-electron molecular energy and wave function for large inter nuclear distance R is reported. Asymptotic expansion of the energy and the wave function in inverse powers of R is obtained by solving the recurrence formula. Title of program: MOAS Catalogue Id: ACPQ_v1_0 Nature of problem The program calculates asymptotic expansion of the energy and the wave function of one-electron molecular orbital in inverse powers of inter nuclear distance R up to 1/R^N term in the energy (up to 1/R^N-2 term in the wave function). Versions of this program held in the CPC repository in Mendeley Data ACPQ_v1_0; MOAS; 10.1016/0010-4655(94)90008-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/bk5vrkvz3g.1
title: Parabolic cylinder functions of integer and half-integer orders for nonnegative arguments

description: Abstract We present two codes to evaluate Parabolic Cylinder Functions {V(a, x), U(a, x)} for integer and half-integer positive values of a and for nonnegative x. The codes are based on the forward application of the recurrence relation for V(a, x), the backward recurrence for U(a, x), the Wronskian relation between V(a, x) and U(a, x), and the evaluation of a continued fraction for the ratio U(a, x)/U(a - 1, x). The accuracy obtained is better than 10^(-12)for 0 &lt; x &lt; 1.0 and better than 10^(-14) ... Title of program: DINPCF, DHAPCF Catalogue Id: ADIV_v1_0 Nature of problem We include two codes in order to evaluate Parabolic Cylinder functions of integral orders (subroutine DINPCF) and half-integral orders (subroutine DHAPCF). The codes evaluate the Parabolic Cylinder functions V(a,x) and U(a,x) (a integer or half-integer) from the lowest (non negative) order to a maximum (positive) order in the same run and store such values. Half-integral order PCF's find their application in problems with parabolic cylinder geometries. Integral order PCF's appear, for instance, ... Versions of this program held in the CPC repository in Mendeley Data ADIV_v1_0; DINPCF, DHAPCF; 10.1016/S0010-4655(98)00097-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/wn6kv8rjw3.1
title: JavaFit: A platform independent program for interactive nonlinear least-squares fitting using the Levenberg—Marquardt method

description: Abstract The JavaFit program is a package for carrying out interactive nonlinear least-squares fitting to determine the parameters of physical models from experimental data. It has been conceived as a platform independent package aimed at the relatively modest computational needs of spectroscopists, where it is often necessary to determine physical parameters from a variety of spectral lineshape models. The program is platform independent, provided that a Java runtime module is available for the host ... Title of program: JavaFit Catalogue Id: ADIL_v1_0 Nature of problem Interactive least-squares fitting of analytical models of spectra lineshape functions to electron spectroscopy spectra. Versions of this program held in the CPC repository in Mendeley Data ADIL_v1_0; JavaFit; 10.1016/S0010-4655(98)00052-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/y6ktnjjvxr.1
title: A program for ion-atom collisions involving one electron

description: Abstract A program to compute transition amplitudes in the rectilinear-path impact-parameter formulation, for collision processes in which one of the colliding systems is a hydrogen atom or a hydrogenic ion and the other is a bare nucleus, is described. The time-dependent wave function is expressed in orthogonal polynomials in coordinates that, for any given value of the time, are linear functions of the distances of the electron from the two nuclei. Two different methods are used for obtaining approx... Title of program: PHCOLL Catalogue Id: ACPG_v1_0 Nature of problem Computation of transition amplitudes for ion-atom collisions in the impact-parameter formulation [2]. Versions of this program held in the CPC repository in Mendeley Data ACPG_v1_0; PHCOLL; 10.1016/0010-4655(93)90186-G This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/36ggkcf898.1
title: Numerical solution to the Vlasov equation: The 2D code

description: Abstract The present code solves the two-dimensional Vlasov equation for a periodic in space system, in presence of an external magnetic field B_0 . The self coherent electric field given by Poisson equation is computed by Fast Fourier Transform (FFT). The output of the code consist of a list of diagnostics, such as total mass conservation, total momentum and energies, and of projections of the distribution function in different subspaces as the x-v_xspace, the x-y space and so on. Title of program: vl2dper Catalogue Id: ADJR_v1_0 Nature of problem Since the seventies, two main types of code are available to simulate plasma evolution: Particles (Lagrangian) codes or Eulerian codes. The advantage of particles codes is their capacity to go to high dimensions (two or three), their inconvenience the difficulty they have to represent with a good accuracy high velocity particles, and the numerical noise of the code, due to the too low number of particles used. Hybrid methods such as the deltaF method [2] or VHS method [3] mixing particles and ph ... Versions of this program held in the CPC repository in Mendeley Data ADJR_v1_0; vl2dper; 10.1016/S0010-4655(98)00148-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/83rszwr8kz.1
title: On numerical Bessel transformation

description: Title of program: FTRANS Catalogue Id: ACZC_v1_0 Nature of problem We present a computer program to calculate the three dimensional Fourier or Bessel transforms and definite integrals with Bessel functions. Numerical integration of systems containing Bessel functions occurs in many physical problems, e.g. electromagnetic form factor of nuclei, all transitions involving multipole expansions at high momenta. Versions of this program held in the CPC repository in Mendeley Data ACZC_v1_0; FTRANS; 10.1016/0010-4655(79)90044-4 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/jytj9t69b7.1
title: Monte Carlo simulations of the transport of sputtered particles

description: Abstract Program SPATS models the transport of neutral particles during magnetron sputtering deposition. The 3D Monte Carlo simulation provides information about spatial distribution of the fluxes, density of the sputtered particles in the chamber glow discharge area, and kinetic energy distribution of the arrival flux. Collision events are modelled by scattering in Biersack's potential, Lennard-Jones potential, or by binary hard sphere collision approximation. The code has an interface for Monte Carl... Title of program: SPATS Catalogue Id: ADKN_v1_0 Nature of problem Simulation of the transport of neutral sputtered particles during magnetron sputter deposition. Sputtered particles, that have an initial energy of several eV, are scattered by collisions with inert gas atoms and their energy and direction is affected before arriving to a surface. This process is dependent on system geometry, pressure, etc. The program provides information about spatial distribution of the fluxes towards surfaces in the chamber, density of sputtered particles in the glow dischar ... Versions of this program held in the CPC repository in Mendeley Data ADKN_v1_0; SPATS; 10.1016/S0010-4655(99)00245-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/tczpb4jz26.1
title: Solutions of Poisson's equation in channel-like geometries

description: Abstract Electric forces play a key role in the conductance of ions in biological channels. Therefore, their correct treatment is very important in making physical models of ion channels. Here, we present FORTRAN 90 codes for solution of Poisson's equation satisfying the Dirichlet boundary conditions in realistic channel geometries that can be used in studies of ion channels. For a general channel shape, we discuss a numerical solution of Poisson's equation based on an iterative technique. We also pro... Title of program: bics Catalogue Id: ADIT_v1_0 Nature of problem The program calculates the potential energy of and force on an ion in the vicinity of a model ion channel. It can include the effects of an externally applied field and fixed charges other than the ion. It can also calculate the electric field and potential in the absence of an ion. Versions of this program held in the CPC repository in Mendeley Data ADIT_v1_0; bics; 10.1016/S0010-4655(98)00090-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/8pxprn7gtg.1
title: A new program for calculating matrix elements of one-particle operators in jj-coupling

description: Title of program: ONE-PARTICLE OPS IN JJ-COUPLING Catalogue Id: ACYM_v1_0 Nature of problem Calculation of the matrix elements of one-particle tensor operators occuring in atomic and nuclear theory between configuration state functions representing states containing any number of open shells in jj-coupling. The program calculates the angular part of these matrix elements. Versions of this program held in the CPC repository in Mendeley Data ACYM_v1_0; ONE-PARTICLE OPS IN JJ-COUPLING; 10.1016/0010-4655(78)90068-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/98vbhx8vf9.1
title: TIMEDEL: A program for the detection and parameterization of resonances using the time-delay matrix

description: Abstract TIMEDEL take K-matrices from a scattering calculation, either read from a file or calculated on a dynamically adjusted grid, and calculates the time-delay matrix. This is then diagonalized to find the longest time-delay experienced by the scaterring particle. The branching ratio of decay into the open channels is also found and optionally output. A resonance shows up as a characteristic Lorentzian form in the time-delay and the program searches the time-delay for maxima. It determines, from t... Title of program: TIMEDEL Catalogue Id: ADJD_v1_0 Nature of problem TIMEDEL detects and parameterizes resonances found in scattering problems. Versions of this program held in the CPC repository in Mendeley Data ADJD_v1_0; TIMEDEL; 10.1016/S0010-4655(98)00070-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/gnvtp62dfh.1
title: Nullijn, a program to calculate zero curves of a function of two variables of which one may be complex

description: Title of program: NULLIJN Catalogue Id: ACYL_v1_0 Nature of problem When an algorithm for a function f of two variables, for instance a dispersion function f(w,k) or a potential V(r,z) is known, the program calculates and plots the zero curves, thus giving a graphical representation of an implicitly defined function. One of the variables may be complex. Versions of this program held in the CPC repository in Mendeley Data ACYL_v1_0; NULLIJN; 10.1016/0010-4655(78)90066-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/h77tshn4c8.1
title: AMYR 2: A new version of a computer program for pair potential calculation of molecular associations

description: Abstract AMYR is a computer program for the calculation of molecular associations using Fraga's pairwise atom - atom potential. The interaction energy is evaluated through a 1/R expansion. The electrostatic energy is calculated through either the one-centre-per atom or the three-centres-per atom model by Hunter and Sanders. A pairwise dispersion energy term is included in the potential and corrected by a damping function. The program carries out energy minimizations through variable metric methods. Th... Title of program: AMYR 2 Catalogue Id: ADIW_v1_0 Nature of problem The program determines the optimum separation and relative orientation of two interacting molecular systems through a minimization of the interaction energy. The new version allows for two models to evaluate the electrostatic contribution: the one-centre-per atom and the three- centres-per atom models. The stationary point analysis of the intermolecular potential by means of the Hessian eigenvalues is also allowed. Versions of this program held in the CPC repository in Mendeley Data ADIW_v1_0; AMYR 2; 10.1016/S0010-4655(98)00098-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/pvmpr8jc7s.1
title: De Vogelaere's method with automatic error control

description: Title of program: RADISH Catalogue Id: ACZB_v1_0 Nature of problem The subroutine DEVOG solves any equation of the form y''=f(x,y). The test program, which provides an example of this subroutine in operation, solves the single-channel Schrodinger equation for scattering of an electron by the static potential of atomic hydrogen, for a specified energy E and angular momentum L, and calculates the scattering phase shift. Versions of this program held in the CPC repository in Mendeley Data ACZB_v1_0; RADISH; 10.1016/0010-4655(79)90055-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/kfvfccz4hd.1
title: ROTIONS: A program for the calculation of rotational excitation cross sections in electron—molecular ion collisions

description: Abstract ROTIONS is a program for the calculation of cross sections for rotational excitation of linear molecular ions by electron impact. The cross sections can be obtained from input T-matrices and from the Coulomb—Born approximation for dipole (Δj = 1) and quadrupole (Δj = 2) transitions. The Coulomb—Born results can be used to augment the low partial—wave T-matrices to an effectively infinite number of partial waves. Title of program: ROTIONS Catalogue Id: ADJA_v1_0 Nature of problem ROTIONS calculates rotational cross sections from body-frame T-martices and Coulomb-Born (CB) approximation for electron-molecular ion collisions. Versions of this program held in the CPC repository in Mendeley Data ADJA_v1_0; ROTIONS; 10.1016/S0010-4655(98)00068-X This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/kygjf563w3.1
title: Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory

description: Abstract The package fhi98PP allows one to generate norm-conserving pseudopotentials adapted to density-functional theory total-energy calculations for a multitude of elements throughout the periodic table, including first-row and transition metal elements. The package also facilitates a first assessment of the pseudopotentials' transferability, either in semilocal or fully separable form, by means of simple tests carried out for the free atom. Various parameterizations of the local-density approximat... Title of program: fhi98PP Catalogue Id: ADKA_v1_0 Nature of problem The norm-conserving pseudopotential concept allows for efficient and accurate ab initio electronic structure calculations of poly-atomic systems. The key features of this approach are: (i) Only the valence states need to be calculated. The core states are considered as chemically inert, and removed within the frozen-core approximation. This exploits that many chemical and physical processes are governed by the valence states but only indirectly involve the core states. (ii) The valence electrons ... Versions of this program held in the CPC repository in Mendeley Data ADKA_v1_0; fhi98PP; 10.1016/S0010-4655(98)00201-X This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)