cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/sg9k24t4m8.1
title: A regularization method for nonlinear ill-posed problems

description: Abstract Often, physically interesting functions are not directly accessible by an experiment, and must be calculated from data of an experimental accessible quantity. If this calculation requires the inversion of a Fredholm integral equation of the first kind, the determination of the physically interesting function is an ill-posed problem. In this case, linear regularization methods should be used to perform the calculations. However, in several applications the relation between the interesting func... Title of program: NLREG Catalogue Id: ACGH_v2_0 [ACPF] Nature of problem Physically interesting functions are often not directly accessible by an experiment, and must be calculated from data of an experimental accessible quantity. In many cases this calculation requires the inversion of a nonlinear integral equation, and a nonlinear regularization method should be applied. Versions of this program held in the CPC repository in Mendeley Data ACGH_v1_0; FTIKREG; 10.1016/0010-4655(92)90132-I ACGH_v2_0; NLREG; 10.1016/0010-4655(93)90187-H ACGH_v3_0; GENEREG; 10.1016/S0010-4655(01)00217-X This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/vscj4vc86j.1
title: A Fortran 90 program to solve the Hartree–Fock equations for interacting spin- 1 2 fermions confined in harmonic potentials

description: Abstract A set of weakly interacting spin- 1 2 Fermions, confined by a harmonic oscillator potential, and interacting with each other via a contact potential, is a model system which closely represents the physics of a dilute gas of two-component fermionic atoms confined in a magneto-optic trap. In the present work, our aim is to present a Fortran 90 computer program which, using a basis set expansion technique, solves the Hartree–Fock (HF) equations for spin- 1 2 Fermions confined by a three-di... Title of program: trap.x Catalogue Id: AEBB_v1_0 Nature of problem The simplest description of a spin ½ trapped system at the mean field level is given by the Hartree-Fock method. This program presents an efficient approach to solving these equations. Additionally, this program can solve for time-independent Gross-Pitaevskii and Hartree-Fock equations for bosonic atoms confined in a harmonic trap. Thus the combined program can handle mean-field equations for both the fermi and the bose particles. Versions of this program held in the CPC repository in Mendeley Data AEBB_v1_0; trap.x; 10.1016/j.cpc.2008.04.004 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/xrttvp6sg6.1
title: A FORTRAN program for numerical solution of the Altarelli-Parisi equations by the Laguerre method

description: Abstract We review the Laguerre method for solving the Altarelli-Parisi equations. The Laguerre method allows one to expand quark/parton distributions and splitting functions in orthonormal polynomials. The desired quark distributions are themselves expanded in terms of evolution operators, and we derive the integrodifferential equations satisfied by the evolution operators. We give relevant equations for both flavor nonsinglet and singlet distributions, for both spin-independent and spin-dependent di... Title of program: LAG1 Catalogue Id: ACGR_v1_0 Nature of problem This program solves the QCD evolution integrodifferential equation (the Altarelli-Parisi equation) satisfied by quark or gluon distribution functions such as are measured in deep inelastic scattering. Versions of this program held in the CPC repository in Mendeley Data ACGR_v1_0; LAG1; 10.1016/0010-4655(92)90176-Y This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/zkby4g8c3c.1
title: Diagrammatic many-body perturbation expansion for atoms and molecules VIII. ccMBPT-4t

description: Abstract A program for calculating the correlation energy components associated with each of the fourth-order diagrams involving triply excited intermediate states in the many-body perturbation theory expansion is presented. The program exhibits a high level of vectorization and parallelism and execution rates of 2.284 Gflops have been reported on the CRAY Y-MP/8128 computer. Title of program: ccMBPT-4t Catalogue Id: ACHN_v1_0 Nature of problem The non-relativistic Schrodinger equation for the electronic structure of atomic and molecular systems is considered within the Born- Oppenheimer approximation. Versions of this program held in the CPC repository in Mendeley Data ACHN_v1_0; ccMBPT-4t; 10.1016/0010-4655(92)90197-7 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/2rhbbvynj7.1
title: GLISSANDO: GLauber Initial-State Simulation AND mOre…

description: Abstract We present a Monte Carlo generator for a variety of Glauber-like models (the wounded-nucleon model, binary collisions model, mixed model, model with hot spots). These models describe the early stages of relativistic heavy-ion collisions, in particular the spatial distribution of the transverse energy deposition which ultimately leads to production of particles from the interaction region. The original geometric distribution of sources in the transverse plane can be superimposed with a statist... Title of program: GLISSANDO Catalogue Id: AEBS_v1_0 Nature of problem Glauber-like models of the initial state in relativistic heavy-ion collisions. Versions of this program held in the CPC repository in Mendeley Data AEBS_v1_0; GLISSANDO; 10.1016/j.cpc.2008.07.016 AEBS_v2_0; GLISSANDO 2 ver. 2.702; 10.1016/j.cpc.2014.02.016 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/4gxxzf8jvg.1
title: MDVRY: a polarizable classical molecular dynamics package for biomolecules

description: Abstract The MDVRY classical molecular dynamics package is presented for the study of biomolecules in the gas and liquid phase. Electrostatic polarization has been implemented in the formalism of point induced dipoles following the model of Thole. Two schemes have been implemented for the calculation of induced dipoles, i.e. resolution of the self-consistent equations and a ‘Car–Parrinello’ dynamical approach. In this latter, the induced dipoles are calculated at each time step of the dynamics through... Title of program: MDVRY Catalogue Id: AEBY_v1_0 Nature of problem Molecular Dynamics Software package. Versions of this program held in the CPC repository in Mendeley Data AEBY_v1_0; MDVRY; 10.1016/j.cpc.2008.08.008 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/7krb55bshw.1
title: Determination of antigenic determinants

description: Title of program: DIAD Catalogue Id: ACFH_v1_0 Nature of problem Determination of the sequence positions of the probable antigenic determinants in a protein. Versions of this program held in the CPC repository in Mendeley Data ACFH_v1_0; DIAD; 10.1016/0010-4655(83)90099-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/m83thwxdkv.1
title: Numerical generation and use of orthonormal polynomials I. ORT1— A one-dimensional package for the solution of fitting, differentiation and integration problems

description: Title of program: ORT1 POLYNOMIAL FIT DIFF/INT Catalogue Id: ACFM_v1_0 Nature of problem An approach to smooth polynomial fitting of experimental data which contain noise is presented. The problem of calibrating nonlinear measuring devices may be considered as a typical, although far from unique, representative of possible physical applications. Versions of this program held in the CPC repository in Mendeley Data ACFM_v1_0; ORT1 POLYNOMIAL FIT DIFF/INT; 10.1016/0010-4655(84)90082-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/pkzfjjmdfz.1
title: Parallel programming interface for distributed data

description: Abstract The Parallel Programming Interface for Distributed Data (PPIDD) library provides an interface, suitable for use in parallel scientific applications, that delivers communications and global data management. The library can be built either using the Global Arrays (GA) toolkit, or a standard MPI-2 library. This abstraction allows the programmer to write portable parallel codes that can utilise the best, or only, communications library that is available on a particular computing platform. Title of program: PPIDD Catalogue Id: AEEF_v1_0 Nature of problem Many scientific applications require management and communication of data that is global, and the standard MPI 2 protocol provides only low-level methods for the required one-sided remote memory access. Versions of this program held in the CPC repository in Mendeley Data AEEF_v1_0; PPIDD; 10.1016/j.cpc.2009.05.002 AEEF_v2_0; PPIDDv2; 10.1016/j.cpc.2011.03.020 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/s4dn65k66x.1
title: Calculation of the auxiliary functions Fm(z)

description: Title of program: FRANKC Catalogue Id: ACFL_v1_0 Nature of problem Calculation of a set of auxiliary functions Fm(z) which appear in the analytical calculation of molecular integrals involving Gaussian type orbitals and generalised plane waves. Versions of this program held in the CPC repository in Mendeley Data ACFL_v1_0; FRANKC; 10.1016/0010-4655(84)90081-X This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/xn6tm92c4y.1
title: A computer program for two-particle generalized coefficients of fractional parentage

description: Abstract We present a FORTRAN90 program GCFP for the calculation of the generalized coefficients of fractional parentage (generalized CFPs or GCFP). The approach is based on the observation that the multi-shell CFPs can be expressed in terms of single-shell CFPs, while the latter can be readily calculated employing a simple enumeration scheme of antisymmetric A-particle states and an efficient method of construction of the idempotent matrix eigenvectors. The program provides fast calculation of GCFPs ... Title of program: GCFP, parGCFP Catalogue Id: AEBI_v1_0 Nature of problem The code GCFP generates a list of two-particle coefficients of fractional parentage for several j-shells with isospin. Versions of this program held in the CPC repository in Mendeley Data AEBI_v1_0; GCFP, parGCFP; 10.1016/j.cpc.2008.06.001 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/xtfxmstzzr.1
title: A packed storage program for angular momentum coupling coefficients

description: Title of program: CLEBSCH-GORDAN STORAGE Catalogue Id: ACFN_v1_0 Nature of problem In order to avoid the recalculation of angular momentum coupling coefficients required in certain types of quantum mechanical calculations, ... CORRECTION SUMMARY: Vol:Year:Page 36:1985:337 "000A CORRECTION 06/02/85" "A packed storage program for angular momentum coupling coefficients. (C.P.C. 31(1984)41)." C.F. Vermaak; D. Vermaak; H.G. Miller Note: correction instructions are contained in source code Versions of this program held in the CPC repository in Mendeley Data ACFN_v1_0; CLEBSCH-GORDAN STORAGE; 10.1016/0010-4655(84)90080-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/46bm5sk9nv.1
title: Analytic continuation of Mellin transforms up to two-loop order

description: Abstract The analytic continuation of the Mellin transforms to complex values of N for the basic functions g_i (x) of the momentum fraction x emerging in the quantities of massless QED and QCD up to two-loop order, as the unpolarized and polarized splitting functions, coefficient functions, and hard scattering cross sections for space- and time-like momentum transfer are evaluated. These Mellin transforms provide the analytic continuations of all finite harmonic sums up to the level of the threefold s... Title of program: ANCONT v1.0 Catalogue Id: ADMU_v1_0 Nature of problem Calculation of the analytic continuation of the Mellin transforms to complex values of N for the basic functions gi(x) emerging in the splitting and coefficient functions of massless QED and QCD up to two-loop order. Versions of this program held in the CPC repository in Mendeley Data ADMU_v1_0; ANCONT v1.0; 10.1016/S0010-4655(00)00156-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/7b3jndz8ht.1
title: A generalized regularization method for nonlinear ill-posed problems enhanced for nonlinear regularization terms ☆ ☆ This program can be downloaded from the CPC Program Library under catalogue identifier: http://cpc.cs.qub.ac.uk/summaries/ADOQ

description: Abstract In many fields of science one is interested in functions which are not directly accessible by experiment but have to inferred from an experimentally measurable quantity by solving an inverse problem. In general, this constitutes an ill-posed problem. Therefore so-called regularization methods are necessary: Besides the constraint from the experimental data these methods impose additional information on the solution, denoted as prior information and modeled by the so-called regularization term... Title of program: GENEREG Catalogue Id: ACGH_v3_0 [ADOQ] Nature of problem Many physically interesting functions are not directly accessible by experiments. However, they often can be inferred from an experimentally measurable quantity by solving an inverse problem. If the inverse problem is ill-posed, so-called regularization methods are necessary which impose prior information upon the solution. This prior information is modeled by the regularization term which may be nonlinear. Versions of this program held in the CPC repository in Mendeley Data ACGH_v1_0; FTIKREG; 10.1016/0010-4655(92)90132-I ACGH_v2_0; NLREG; 10.1016/0010-4655(93)90187-H ACGH_v3_0; GENEREG; 10.1016/S0010-4655(01)00217-X This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/7zbfzfk7mx.1
title: Higher order corrections and unification in the minimal supersymmetric standard model: SOFTSUSY3.5

description: Abstract We explore the effects of three-loop minimal supersymmetric standard model renormalisation group equation terms and some leading two-loop threshold corrections on gauge and Yukawa unification: each being one loop higher order than current public spectrum calculators. We also explore the effect of the higher order terms (often 2-3 GeV) on the lightest CP even Higgs mass prediction. We illustrate our results in the constrained minimal supersymmetric standard model. Neglecting threshold correcti... Title of program: SOFTSUSY Catalogue Id: ADPM_v5_0 Nature of problem Calculating supersymmetric particle spectrum and mixing parameters in the minimal supersymmetric standard model. The solution to the renormalisation group equations must be consistent with boundary conditions on supersymmetry breaking parameters, as well as the weak-scale boundary condition on gauge couplings, Yukawa couplings and the Higgs potential parameters. Versions of this program held in the CPC repository in Mendeley Data ADPM_v1_0; SOFTSUSY; 10.1016/S0010-4655(01)00460-X ADPM_v2_0; SOFTSUSY v3.0; 10.1016/j.cpc.2009.09.015 ADPM_v3_0; SOFTSUSY; 10.1016/j.cpc.2011.11.024 ADPM_v4_0; SOFTSUSY; 10.1016/j.cpc.2014.04.015 ADPM_v5_0; SOFTSUSY; 10.1016/j.cpc.2014.12.006 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/84hc5c6fmm.1
title: Rate constants and cross sections for vibrational transitions in atom-diatom and diatom-diatom collisions

description: Title of program: DIDIAV Catalogue Id: ACFV_v1_0 Nature of problem The two vibrators are quantized and an energy corrected harmonic oscillator approach is used. Classical trajectories are used for the translational and rotational motion of both molecules. Versions of this program held in the CPC repository in Mendeley Data acfv_v1_0; DIDIAV; 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: 10.17632/84xt9nzn32.1
title: The Fedosov ∗-product in Mathematica

description: Abstract The computer program ‘Fecom.nb’ implementing the Fedosov ∗-product in Darboux coordinates is presented. It has been written in Mathematica 6.0 but it can be easily modified to be run in some earlier version of Mathematica. To optimize computations elements of the Weyl algebra are treated as polynomials. Several procedures which order the terms are included. Title of program: Fecom.nb Catalogue Id: AEBU_v1_0 Nature of problem Computing the *-product of the Weyl type in the Fedosov formalism in a Darboux chart. Versions of this program held in the CPC repository in Mendeley Data AEBU_v1_0; Fecom.nb; 10.1016/j.cpc.2008.07.009 AEBU_v2_0; Fecom.nb; 10.1016/j.cpc.2009.10.022 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/ff62svks69.1
title: PHON: A program to calculate phonons using the small displacement method

description: Abstract The program phon calculates force constant matrices and phonon frequencies in crystals. From the frequencies it also calculates various thermodynamic quantities, like the Helmholtz free energy, the entropy, the specific heat and the internal energy of the harmonic crystal. The procedure is based on the small displacement method, and can be used in combination with any program capable to calculate forces on the atoms of the crystal. In order to examine the usability of the method, I present he... Title of program: PHON Catalogue Id: AEDP_v1_0 Nature of problem Stable crystals at low temperature can be well described by expanding the potential energy around the atomic equilibrium positions. The movements of the atoms around their equilibrium positions can then be described using harmonic theory, and is characterised by global vibrations called phonons, which can be identified by vectors in the Brillouin zone of the crystal, and there are 3 phonon branches for each atom in the primitive cell. The problem is to calculate the frequencies of these phonons ... Versions of this program held in the CPC repository in Mendeley Data AEDP_v1_0; PHON; 10.1016/j.cpc.2009.03.010 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/fpc35nv7g9.1
title: Calculation of the matrix elements of the Coulomb interaction involving relativistic hydrogenic wave functions ☆☆

description: Abstract A program is presented for calculation of the matrix elements of the Coulomb interaction between a charged particle and an atomic electron, ∫ψ_f ^† (r)|R-r|^(-1)ψ _i (r)dr. Bound-free transitions are considered. Relativistic hydrogenic wave functions are used for the numerical evaluation of the matrix elements. The applied algorithm is based on the multipole series expansion of the Coulomb potential. The radial part of the terms of this series expansion (known as G functions) can also be ob... Title of program: MTRDCOUL Catalogue Id: ADOX_v1_0 Nature of problem The theoretical description of the excitation and ionization of atoms by charged particle impact often requires the knowledge of the matrix elements of the Coulomb interaction. The program MTRDCOUL calculates the matrix elements between bound and free states represented by relativistic hydrogenic wave functions. Versions of this program held in the CPC repository in Mendeley Data ADOX_v1_0; MTRDCOUL; 10.1016/S0010-4655(01)00294-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/js36dx77rz.1
title: Fast LEED intensity calculations for surface crystallography using Tensor LEED

description: Abstract The quantitative analysis of intensity spectra from low energy electron diffraction is today's most widely used technique for the extraction of detailed surface crystallographic information. The Erlangen Tensor LEED package TensErLEED provides an efficient computer code for the fast computation of LEED intensity spectra from virtually any periodic surface. For the full dynamic reference calculation, standard methods such as the muffin-tin approach and the layer stacking method are used. Ampli... Title of program: TensErLEED Catalogue Id: ADNI_v1_0 Nature of problem The quantitative analysis of low energy electron diffraction (LEED) intensity vs. energy I(E) spectra is an important tool to obtain surface crystallographic information [1-4]. Direct methods to extract such information from LEED data work in special cases only. One generally resorts to a trial-and-error technique, comparing calculated I(E)-curves for different surface geometries to spectra measured from a real surface in order to retrieve the correct structural parameters by way of a best fit. ... Versions of this program held in the CPC repository in Mendeley Data ADNI_v1_0; TensErLEED; 10.1016/S0010-4655(00)00209-5 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/kchycfzyzz.1
title: Gmat. A software tool for the computation of the rovibrational G matrix

description: Abstract Gmat is a C++ program able to compute the rovibrational G matrix in molecules of arbitrary size. This allows the building of arbitrary rovibrational Hamiltonians. In particular, the program is designed to work with the structural results of potential energy hypersurface mappings computed in computer clusters or computational Grid environments. In the present version, 1.0, the program uses internal coordinates as vibrational coordinates, with the principal axes of inertia as body-fixed system.... Title of program: Gmat Catalogue Id: AECZ_v1_0 Nature of problem Computation of the rovibrational G matrix in molecules of any size. This allows the building of arbitrary rovibrational Hamiltonians. It must be possible to obtain the input data from the output files of standard electronic structure codes. In addition, the program should handle the large number of files generated in massive explorations of molecular potential energy hypersurfaces. In these cases, Gmat will provide the G matrix as a function of the molecular structure. Versions of this program held in the CPC repository in Mendeley Data AECZ_v1_0; Gmat; 10.1016/j.cpc.2009.01.006 AECZ_v2_0; Gmat 2.1; 10.1016/j.cpc.2010.04.016 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/rbrcbgfngg.1
title: PAPH: Partial-wave analysis of p - 3 He scattering

description: Abstract Partial wave analysis is a model independent method to determine the scattering amplitudes and study the n+p+^3 He system with various models of three body problem. A partial-wave analysis program called PAPH was used to determine the complex scattering amplitudes of elastic p-^3 He scattering via fitting the experimental data for many kinds of observables. It was developed by representing the S-matrix to carry out the analysis in elastic and inelastic regions. Title of program: PAPH Catalogue Id: ADMO_v1_0 Nature of problem Partial-wave analysis (PWA) is a model independent method [1] to determine the scattering amplitudes by means of fitting the experimental data for many kinds of observables. PAPH can carry out the energy-independent PWA of p-3He scattering [2]. The obtained phase shifts can be used to construct the p-3He potential for studying the n+p+3He system with various models of three body problem. Versions of this program held in the CPC repository in Mendeley Data ADMO_v1_0; PAPH; 10.1016/S0010-4655(00)00125-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)