cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/8g2fv3v8y3.1
title: Resolution of singularities for multi-loop integrals

description: Abstract We report on a program for the numerical evaluation of divergent multi-loop integrals. The program is based on iterated sector decomposition. We improve the original algorithm of Binoth and Heinrich such that the program is guaranteed to terminate. The program can be used to compute numerically the Laurent expansion of divergent multi-loop integrals regulated by dimensional regularisation. The symbolic and the numerical steps of the algorithm are combined into one program. Title of program: sector_decomposition Catalogue Id: AEAG_v1_0 Nature of problem Computation of divergent multi-loop integrals. Versions of this program held in the CPC repository in Mendeley Data AEAG_v1_0; sector_decomposition; 10.1016/j.cpc.2007.11.012 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/9fgg567fxw.1
title: JETS: A program for jet analysis of high-energy collision events

description: Title of program: JETS Catalogue Id: ACCS_v1_0 Nature of problem Analysis of the jet structure of high energy collision events. Versions of this program held in the CPC repository in Mendeley Data ACCS_v1_0; JETS; 10.1016/0010-4655(84)90165-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/bntwmn78cx.1
title: RunDec: a Mathematica package for running and decoupling of the strong coupling and quark masses

description: Abstract In this paper the formulae are collected which are needed for the computation of the strong coupling constant and quark masses at different energy scales and for different number of active flavors. All equations contain the state-of-the-art QCD corrections up to three- and sometimes even four-loop order. For the practical implementation Mathematica is used and a package containing useful procedures is provided. Title of program: RunDec Catalogue Id: ADMT_v1_0 Nature of problem The values for the coupling constant of Quantum Chromodynamics, alphas(nf)(mu), actually depends on the considered energy scale, mu, and the number of active quark flavours, nf. The same applies to light quark masses, mq(nf)(mu), if they are, e.g., evaluated in the MSbar scheme. In the program RunDec all relevant formulae are collected and varioius procedures are provided which allow for a convenient evaluation of alphas(nf)(mu) and mq(nf)(mu) using the state-of-the-art correction terms. Versions of this program held in the CPC repository in Mendeley Data ADMT_v1_0; RunDec; 10.1016/S0010-4655(00)00155-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/dt3mfbnc28.1
title: CheckMATE: Confronting your favourite new physics model with LHC data

description: Abstract In the first three years of running, the LHC has delivered a wealth of new data that is now being analysed. With over 20 fb^(-1)of integrated luminosity, both ATLAS and CMS have performed many searches for new physics that theorists are eager to test their model against. However, tuning the detector simulations, understanding the particular analysis details and interpreting the results can be a tedious task. Checkmate (Check Models At Terascale Energies) is a program package which accepts ... Title of program: CheckMATE Catalogue Id: AEUT_v1_0 Nature of problem The LHC has delivered a wealth of new data that is now being analysed. Both ATLAS and CMS have performed many searches for new physics that theorists are eager to test their model against. However, tuning the detector simulations, understanding the particular analysis details and interpreting the results can be a tedious and repetitive task. Versions of this program held in the CPC repository in Mendeley Data AEUT_v1_0; CheckMATE; 10.1016/j.cpc.2014.10.018 AEUT_v1_1; CheckMATE, AnalysisManager; 10.1016/j.cpc.2015.06.002 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/fjskshyggg.1
title: Determination of ν-zeros of Hankel functions

description: Title of program: NUZERO Catalogue Id: ACCH_v1_0 Nature of problem The nu-zeros of the equations: Hnu(1)(z) = 0, (d/dz)Hnu(1)(z) = 0, (d/dz)Hnu(1)(z) + iWHnu(1)(z) = 0, where Hnu(1)(z) is a Hankel function, are of interest in electromagnetic theory in numerous scattering and diffraction problems with circular or spherical boundaries. Versions of this program held in the CPC repository in Mendeley Data ACCH_v1_0; NUZERO; 10.1016/0010-4655(84)90095-X This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/g7nyccnp6z.1
title: QEDMOD: Fortran program for calculating the model Lamb-shift operator

description: Abstract We present Fortran package QEDMOD for computing the model QED operator ^(hQED)that can be used to account for the Lamb shift in accurate atomic-structure calculations. The package routines calculate the matrix elements of ^(hQED)with the user-specified one-electron wave functions. The operator can be used to calculate Lamb shift in many-electron atomic systems with a typical accuracy of few percent, either by evaluating the matrix element of ^(hQED)with the many-electron wave functio... Title of program: QEDMOD Catalogue Id: AEVE_v1_0 Nature of problem Fortran code for computation of a model QED operator that approximates the Lamb shift in many-electron atoms. Versions of this program held in the CPC repository in Mendeley Data AEVE_v1_0; QEDMOD; 10.1016/j.cpc.2014.12.002 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/j628vgsrx5.1
title: ION-ATOM/NEON – Calculation of ionization cross sections by fast ion impact for neutral target atoms ranging from lithium to neon

description: Abstract The program presented calculates the total cross sections, and the electron energy spectra of the singly and doubly differential cross sections for the single target ionization of neutral atoms ranging from lithium up to and including neon. The code is applicable for the case of both high and low Z projectile impact in fast ion-atom collisions. The theoretical descriptions provided for the program user are based on two quantum mechanical models which have proved to be very successful in the s... Title of program: ION-ATOM/NEON Catalogue Id: ADMF_v1_0 Nature of problem The code calculates total, and differential cross sections for the single ionization of neutral target atoms ranging from lithium up to and including neon by both light and heavy ion impact. Versions of this program held in the CPC repository in Mendeley Data ADMF_v1_0; ION-ATOM/NEON; 10.1016/S0010-4655(00)00075-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/ssnhns4rn3.1
title: Generation and inter-correlation of basis sets in implementing the unitary group approach to U(n) × SU(m)

description: Title of program: GENBIN, PATERN Catalogue Id: ACCR_v1_0 Nature of problem GENBIN - generates a complete list of basis functions, represented as binary strings, of a partition of U(n) x SU(m). PATERN - determines the positions of differing entries in two binary strings generated by GENBIN. This is done for the analysis of complex spectra using the unitary group methods. Versions of this program held in the CPC repository in Mendeley Data ACCR_v1_0; GENBIN, PATERN; 10.1016/0010-4655(84)90143-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/wj2gzm5ssh.1
title: Combinatorial level densities by the real-time method

description: Abstract Levels densities of independent-particle fermionic systems can be calculated easily by using the real-time representation of the evolution operator together with the fast Fourier transform. We describe the method and implement it with a set of Python programs. Examples are provided for the total and partial levels densities of a heavy deformed nucleus (164Dy). The partial level densities that may be calculated are the projected ones on neutron number, proton number, azimuthal angular momentum... Title of program: rt_levels.py Catalogue Id: AEUI_v1_0 Nature of problem Compute many-body level densities of finite systems of fermions described by their single-particle spectra Versions of this program held in the CPC repository in Mendeley Data AEUI_v1_0; rt_levels.py; 10.1016/j.cpc.2014.08.012 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/3rs62d7pj5.1
title: Object-oriented design patterns in Fortran 90/95: mazev1, mazev2 and mazev3

description: Abstract This paper discusses the concept, application, and usefulness of software design patterns for scientific programming in Fortran 90/95. An example from the discipline of object-oriented design patterns, that of a game based on navigation through a maze, is used to describe how some important patterns can be implemented in Fortran 90/95 and how the progressive introduction of design patterns can usefully restructure Fortran software as it evolves. This example is complemented by a discussion of... Title of program: mazev1, mazev2, mazev3 Catalogue Id: AEAI_v1_0 Nature of problem A sequence of programs which demonstrate the use of object oriented design patterns for the restructuring of Fortran 90/95 software. The programs implement a simple maze game similar to that described in [1]. Versions of this program held in the CPC repository in Mendeley Data AEAI_v1_0; mazev1, mazev2, mazev3; 10.1016/j.cpc.2007.11.013 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/3s638dgjgh.1
title: ZFITTER: a semi-analytical program for fermion pair production in e + e − annihilation, from version 6.21 to version 6.42

description: Abstract ZFITTER is a Fortran program for the calculation of fermion pair production and radiative corrections at high energy e^+e^-colliders; it is also suitable for other applications where electroweak radiative corrections appear. ZFITTER is based on a semi-analytical approach to the calculation of radiative corrections in the Standard Model. We present a summary of new features of the ZFITTER program version 6.42 compared to version 6.21. The most important additions are: (i) some higher-order... Title of program: ZFITTER version 6.42 (18 May 2005) Catalogue Id: ADMJ_v2_0 Nature of problem Fermion pair production is an important reaction for precision tests of the Standard Model, at LEP/SLC and future linear colliders at higher energies. For this purpose, QED, electroweak and QCD radiative corrections have to be calculated with high precision, including higher order effects. Multi parameter fits used to extract model parameters from experimental measurements require a program of sufficient flexibility and high calculational speed. ZFITTER combines these two aspects by employing an ... Versions of this program held in the CPC repository in Mendeley Data ADMJ_v1_0; ZFITTER version 6.21; 10.1016/S0010-4655(00)00152-1 ADMJ_v2_0; ZFITTER version 6.42 (18 May 2005); 10.1016/j.cpc.2005.12.009 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/74shhvs9y5.1
title: Rate constants and cross sections for vibrational transitions in atom-diatom and diatom-diatom collisions

description: Title of program: ADIAV Catalogue Id: ACFU_v1_0 Nature of problem Translational and rotational degrees of freedom are treated by classical mechanics whereas the vibrational motion of the diatom is quantized. Versions of this program held in the CPC repository in Mendeley Data acfu_v1_0; ADIAV; 10.1016/0010-4655(84)90007-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/79657b7cw7.1
title: TRS: a program to calculate Landau levels and direct dipole transitions in uniaxially stressed semiconductors

description: Abstract Quantum resonances in the valence bands of semiconductors under uniaxial stress provide very detailed information on the band parameters if the experimental data can be analyzed on the basis of an adequate theoretical model. Trebin and Rössler developed such a model for narrow-gap semiconductors with a zincblende lattice and applied it to InSb. Using their theoretical results they wrote a program for the numerical evaluation of energy eigenvalues, wave functions and oscillator strengths for d... Title of program: TRS Catalogue Id: ACBH_v1_0 Nature of problem An effective Hamiltonian constructed by invariant expansion is used to calculate Landau levels and wave functions in narrow-gap semiconductors with a zincblende lattice under uniaxial stress. It is based on an eightfold space of uppermost valence and lowest conduction bands at the center of the Brillouin zone and its vicinity. The wave functions are futher used to calculate the oscillator strengths of direct inter- and intraband dipole transitions. Thus program TRS is a valuable tool for the exp ... Versions of this program held in the CPC repository in Mendeley Data ACBH_v1_0; TRS; 10.1016/0010-4655(91)90079-Z This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/7c62tkps65.1
title: EDF: Computing electron number probability distribution functions in real space from molecular wave functions

description: Abstract Given an N-electron molecule and an exhaustive partition of the real space (R^3 ) into m arbitrary regions Ω_1 , Ω_2 , ..., Ω_m({n-ary union}_(i = 1) ^mΩ_i= R^3 ), the edf program computes all the probabilities P (n_1 , n_2 , ..., n_m ) of having exactly n_1electrons in Ω_1 , n_2electrons in Ω_2 , ..., and n_melectrons (n_1+ n_2+ ⋯ + n_m= N) in Ω_m . Each Ω_imay correspond to a single basin (atomic domain) or several such basins (functional group). In the later case, eac... Title of program: edf Catalogue Id: AEAJ_v1_0 Nature of problem Let us have an N-electron molecule and define an exhaustive partition of the physical space into m three-dimensional regions. The edf program computes the probabilities P(n 1 , n 2 ,. . .,n m ) === P({n p }) of all possible allocations of n 1 electrons to Ω 1 , n 2 electrons to Ω 2 ,. . ., and n m electrons to Ω m , {n p } being integers. Versions of this program held in the CPC repository in Mendeley Data AEAJ_v1_0; edf; 10.1016/j.cpc.2007.11.015 AEAJ_v2_0; edf; 10.1016/j.cpc.2014.05.009 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/bwp4bzsnrj.1
title: ASYTOP - A program for detailed analysis of gas phase magnetic resonance spectra of asymmetric top molecules

description: Title of program: ASYTOP Catalogue Id: ACDD_v1_0 Nature of problem The rovibrational energy levels of an asymmetric top free radical are the eigenvalues of the effective molecular Hamiltonian operator for the electronic state in question. The matrix of the model Hamiltonian is constructed in a fully coupled, parity conserving basis and brought to diagonal form. The relevant eigenvalues and vectors are selected, and transition frequencies and electric dipole intensities calculated as a function of an applied magnetic field. Versions of this program held in the CPC repository in Mendeley Data ACDD_v1_0; ASYTOP; 10.1016/0010-4655(84)90164-4 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/cvvcp39tbs.1
title: A program to generate the symmetry-adapted rotational eigenfunctions and energy levels for asymmetric top molecules

description: Title of program: ASYMTOP Catalogue Id: ACFD_v1_0 Nature of problem Symmetry-adapted rotational eigenfunctions and energy levels are generated using symmetry properties of an asymmetric top molecule for any given value of the angular momentum quantum number J. CORRECTION SUMMARY: Vol:Year:Page 34:1985:427 "000A CORRECTION 18/10/84" "A program to generate the symmetry-adapted rotational eigenfunctions and energy levels for asymmetric top molecules. (C.P.C. 30(1983)301)." A. Jain; D.G. Thompson Note: correction instructions are contained in source code Versions of this program held in the CPC repository in Mendeley Data ACFD_v1_0; ASYMTOP; 10.1016/0010-4655(83)90097-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/czv6s5sdt6.1
title: Solution of few-body problems with the stochastic variational method II: Two-dimensional systems

description: Abstract A computational approach is presented for efficient solution of two-dimensional few-body problems, such as quantum dots or excitonic complexes, using the stochastic variational method. The computer program can be used to calculate the energies and wave functions of various two-dimensional systems. Title of program: svm-2d Catalogue Id: AEBE_v1_0 Nature of problem Variational calculation of energies and wave functions using Correlated Gaussian basis. Versions of this program held in the CPC repository in Mendeley Data AEBE_v1_0; svm-2d; 10.1016/j.cpc.2007.07.015 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/dp9t6zz9kc.1
title: Numerical model for macroscopic quantum superpositions based on phase-covariant quantum cloning

description: Abstract Macroscopically populated quantum superpositions pose a question to what extent the macroscopic world obeys quantum mechanical laws. Recently, such superpositions for light, generated by an optimal quantum cloner, have been demonstrated. They are of fundamental and technological interest. We present numerical methods useful for modeling of these states. Their properties are governed by a Gaussian hypergeometric function, which cannot be reduced to either elementary or easily tractable functio... Title of program: MQSVIS Catalogue Id: AEMR_v1_0 Nature of problem Recently macroscopically populated quantum superpositions for light, generated by an optimal quantum cloner, were demonstrated. They are of fundamental and technological interest. Their properties are governed by Gaussian hypergeometric function 2 F 1 of half-integer parameters, which cannot be reduced to either elementary nor easily tractable functions. Computation of photon number distribution, visibility and mean number of photons, necessary for characterization of these states, requires eval ... Versions of this program held in the CPC repository in Mendeley Data AEMR_v1_0; MQSVIS; 10.1016/j.cpc.2012.04.027 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/g5n7c9n7zs.1
title: A fast algorithm for investigations on the three-dimensional Ising model

description: Title of program: ISING Catalogue Id: ACCP_v1_0 Nature of problem We wish to study the critical temperature and critical exponents of the three-dimensional Ising model. Versions of this program held in the CPC repository in Mendeley Data ACCP_v1_0; ISING; 10.1016/0010-4655(84)90142-5 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/gzpjsk53fb.1
title: DMTDHF: A full dimensional time-dependent Hartree–Fock program for diatomic molecules in strong laser fields

description: Abstract We present the DMTDHF package, which investigates the non-perturbative electronic dynamics of diatomic molecules subjected to strong external laser fields by the fully propagated time-dependent Hartree–Fock theory. The package uses the prolate spheroidal coordinates, together with the finite-element method and discrete-variable representation, while short iterative Lanczos algorithm is employed for the time propagation. This package can be applied to diatomic molecules with many electrons, an... Title of program: DMTDHF Catalogue Id: AEWN_v1_0 Nature of problem The investigation of molecules interacting with intense laser pulses requires non-perturbative theoretical treatment. It has been evidenced that multiorbital and multipole effects come into play for strong-field physics, while the direct numerical integration of TDSE is computationally prohibitive for systems with more than two electrons. TDHF goes beyond the SAE approach and includes the response to the field of all electrons, which is helpful to resolve the multielectron effects from the colle ... Versions of this program held in the CPC repository in Mendeley Data AEWN_v1_0; DMTDHF; 10.1016/j.cpc.2015.04.008 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/kg8gwjgjvh.1
title: Molecular Dynamics implementation of BN2D or ‘Mercedes Benz’ water model

description: Abstract Two-dimensional ‘Mercedes Benz’ (MB) or BN2D water model (Naim, 1971) is implemented in Molecular Dynamics. It is known that the MB model can capture abnormal properties of real water (high heat capacity, minima of pressure and isothermal compressibility, negative thermal expansion coefficient) (Silverstein et al., 1998). In this work formulas for calculating the thermodynamic, structural and dynamic properties in microcanonical (NVE) and isothermal–isobaric (NPT) ensembles for the model from... Title of program: BN2DMD Catalogue Id: AEVJ_v1_0 Nature of problem Molecular dynamics simulation of BN2D or 'Mercedes Benz' water model. Versions of this program held in the CPC repository in Mendeley Data AEVJ_v1_0; BN2DMD; 10.1016/j.cpc.2014.12.019 AEVJ_v1_0; BN2DMD; 10.1016/j.cpc.2014.12.019 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/kjwf9nfh7p.1
title: YPHON: A package for calculating phonons of polar materials

description: Abstract In our recent works, we have developed a mixed-space approach within the framework of direct method for the first-principle calculation of phonon properties. It makes full use of the accuracy of the force constants calculated in the real space and the dipole–dipole interactions in the reciprocal space, making the accurate phonon calculation possible with the direct method for polar materials. In this paper, an efficient C++ implementation of the mixed-space approach, YPHON, is provided as ope... Title of program: YPHON Catalogue Id: AETS_v1_0 Nature of problem This package has the purpose of computing accurately phonon properties of polar materials within the small displacement approach. Versions of this program held in the CPC repository in Mendeley Data AETS_v1_0; YPHON; 10.1016/j.cpc.2014.06.023 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/ktzvvv3fd2.1
title: Constructing a space from the geodesic equations

description: Abstract Given a space with a metric tensor defined on it, it is easy to write down the system of geodesic equations on it by using the formula for the Christoffel symbols in terms of the metric coefficients. In this paper the inverse problem, of reconstructing the space from the geodesic equations is addressed. A procedure is developed for obtaining the metric tensor explicitly from the Christoffel symbols. The procedure is extended for determining if a second order quadratically semi-linear system c... Title of program: geodesicCOMMENTED.nb Catalogue Id: AEBA_v1_0 Nature of problem The code we have developed calculates the space when the geodesic equations are given. Versions of this program held in the CPC repository in Mendeley Data AEBA_v1_0; geodesicCOMMENTED.nb; 10.1016/j.cpc.2008.04.001 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)