cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/7s82zvt4hn.1
title: HypExp, a Mathematica package for expanding hypergeometric functions around integer-valued parameters

description: Abstract We present the Mathematica package HypExp which allows to expand hypergeometric functions _J F_(J - 1)around integer parameters to arbitrary order. At this, we apply two methods, the first one being based on an integral representation, the second one on the nested sums approach. The expansion works for both symbolic argument z and unit argument. We also implemented new classes of integrals that appear in the first method and that are, in part, yet unknown to Mathematica. Title of program: HypExp Catalogue Id: ADXF_v1_0 Nature of problem Expansion of hypergeometric functions around integer-valued parameters. These are needed in the context of dimensional regularisation for loop and phase space integrals. Versions of this program held in the CPC repository in Mendeley Data ADXF_v1_0; HypExp; 10.1016/j.cpc.2006.01.007 ADXF_v2_0; HypExp 2; 10.1016/j.cpc.2007.12.008 ADXF_v2_1; HypExp 2; 10.1016/j.cpc.2011.11.016 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/7vksmv48sj.1
title: MATLAB-based program for optimization of quantum cascade laser active region parameters and calculation of output characteristics in magnetic field

description: Abstract A strong magnetic field applied along the growth direction of a quantum cascade laser (QCL) active region gives rise to a spectrum of discrete energy states, the Landau levels. By combining quantum engineering of a QCL with a static magnetic field, we can selectively inhibit/enhance non-radiative electron relaxation process between the relevant Landau levels of a triple quantum well and realize a tunable surface emitting device. An efficient numerical algorithm implementation is presented of ... Title of program: QCL Catalogue Id: AERL_v1_0 Nature of problem The nature of the problem is to provide an efficient numerical algorithm implementation for optimization of GaAs/AlGaAs QCL active region parameters and calculation of output properties in the magnetic field. Versions of this program held in the CPC repository in Mendeley Data AERL_v1_0; QCL; 10.1016/j.cpc.2013.10.025 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/8h8xxcdvhb.1
title: A simple algorithm for automatic Feynman diagram generation

description: Abstract We present an algorithm for automatic Feynman diagram (FD) generation. Derived directly from the definition formula of an FD, the algorithm features first of all a clear concept. Also, it could naturally generate the symmetry factor for each FD. As it is free of complex and tricky operations commonly seen in other FD generation software, the code for this algorithm should always be easy to write. We provide such an implementation in C. This C program is very small, but it is fast and powerful... Title of program: EasyFeynDiag Catalogue Id: AEPD_v1_0 Nature of problem Automatic generation of Feynman diagrams from given interactions, scattering process, and number of loops. Versions of this program held in the CPC repository in Mendeley Data AEPD_v1_0; EasyFeynDiag; 10.1016/j.cpc.2013.03.015 AEPD_v2_0; EasyFeynDiag; 10.1016/j.cpc.2014.08.025 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/9bnhxygxc5.1
title: Dipole and overlap integrals between slater-type functions and continuum coulomb functions

description: Title of program: ONEINT Catalogue Id: ABWB_v1_0 Nature of problem Two-center one-electron dipole and overlap integrals between Slater- type functions and Coulomb continuum functions can be useful in computing molecular photoionization cross-sections. The Slater functions are assumed to be centered on the nuclei, A and B, and the Coulomb function can be centered at nucleus A or any point between A and B. Versions of this program held in the CPC repository in Mendeley Data ABWB_v1_0; ONEINT; 10.1016/0010-4655(76)90039-4 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/dy5j3y9kpv.1
title: ES2MS: An interface package for passing self-consistent charge density and potential from Electronic Structure codes To Multiple Scattering codes

description: Abstract We present an interface package, called ES2MS, for passing self-consistent charge density and potential from Electronic Structure (ES) codes To Multiple Scattering (MS) codes. MS theory is based on the partitioning of the space by atomic-size scattering sites, so that the code provides the charge densities and potentials for each scattering site. For pseudo potential codes, the interface solves Poisson equation to construct the all-electron potential on the radial mesh which is used to solve ... Title of program: ES2MS-1.0 Catalogue Id: AFAB_v1_0 Nature of problem Reconstruction of full-potential for Multiple Scattering codes from external charge densities, data transformation between cartesian supercell mesh onto radial meshes of real space cluster. Versions of this program held in the CPC repository in Mendeley Data AFAB_v1_0; ES2MS-1.0; 10.1016/j.cpc.2016.02.031 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/gcc3kr3z59.1
title: IPPP — A program for the RPA calculation of transmission mechanisms of spin-spin coupling constants

description: Title of program: IPPP Catalogue Id: AAFL_v1_0 Nature of problem The IPPP program calculates NMR spin-spin coupling constants in molecular systems, based on a standard INDO computation, within the RPA (or CHF) approximation solved by the polarization propagator technique. The transmission mechanisms are analyzed by the inner projection of the propagator matrix. Versions of this program held in the CPC repository in Mendeley Data AAFL_v1_0; IPPP; 10.1016/0010-4655(86)90097-4 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/jd8gt2yxbx.1
title: GenAnneal: Genetically modified Simulated Annealing

description: Abstract A modification of the standard Simulated Annealing (SA) algorithm is presented for finding the global minimum of a continuous multidimensional, multimodal function. We report results of computational experiments with a set of test functions and we compare to methods of similar structure. The accompanying software accepts objective functions coded both in Fortran 77 and C++. Title of program: GenAnneal Catalogue Id: ADXI_v1_0 Nature of problem A multitude of problems in science and engineering are often reduced to minimizing a function of many variables. There are instances that a local optimum does not correspond to the desired physical solution and hence the search for a better solution is required. Local optimization techniques are frequently trapped in local minima. Global optimization is hence the appropriate tool. For example, solving a non-linear system of equations via optimization, employing a "least squares" type of objectiv ... Versions of this program held in the CPC repository in Mendeley Data ADXI_v1_0; GenAnneal; 10.1016/j.cpc.2005.12.011 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/jwh5xwgpv7.1
title: SIMLYS version 2.0

description: Abstract SIMLYS is a tool to analyze the results of molecular simulations. It provides functions to investigate the coordinates and in addition it helps to generate and integrate new analysis functions. The version 2.0 of the program contains a number of new modules, as for instance the calculation of accessible surface area, nearest neighbours and correlation functions. The facility to generate a new analysis subroutine was extended and it was made possible to integrate the new module into the presen... Title of program: SIMLYS 2.0 Catalogue Id: ABZD_v2_0 [ACJQ] Nature of problem Simulation techniques are used to generate coordinates. These coordinates can be the result of a molecular dynamics or Monte Carlo simulation or a distance geometry calculation. They are the basis for current trajectory analysis. Versions of this program held in the CPC repository in Mendeley Data ABZD_v1_0; SIMLYS; 10.1016/0010-4655(91)90108-W ABZD_v2_0; SIMLYS 2.0; 10.1016/0010-4655(92)90153-P This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/mmtpdx84sx.1
title: Automatized analytic continuation of Mellin–Barnes integrals

description: Abstract This paper describe a package written in MATHEMATICA that automatizes typical operations performed during evaluation of Feynman graphs with Mellin–Barnes (MB) techniques. The main procedure allows to analytically continue a MB integral in a given parameter without any intervention from the user and thus to resolve the singularity structure in this parameter. The package can also perform numerical integrations at specified kinematic points, as long as the integrands have satisfactory convergen... Title of program: MB Catalogue Id: ADYG_v1_0 Nature of problem Analytic continuation of Mellin-Barnes integrals in a parameter and subsequent numerical evaluation. This is necessary for evaluation of Feynman integrals from Mellin-Barnes representations. Versions of this program held in the CPC repository in Mendeley Data ADYG_v1_0; MB; 10.1016/j.cpc.2006.07.002 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/mpgdt4hhkf.1
title: Computer calculation of the Van Vleck second moment for materials with internal rotation of spin groups

description: Abstract This paper describes m2rc3, a program that calculates Van Vleck second moments for solids with internal rotation of molecules, ions or their structural parts. Only rotations about C_3axes of symmetry are allowed, but up to 15 axes of rotation per crystallographic unit cell are permitted. The program is very useful in interpreting NMR measurements in solids. Title of program: m2rc3 Catalogue Id: ADUC_v1_0 Nature of problem The NMR second moment reflects the strength of the nuclear magnetic dipole-dipole interaction in solids. This value can be extracted from the proper experiment and can be calculated on the basis of the Van Vleck formula. The internal rotation of molecules or their parts averages this interaction decreasing the measured value of the NMR second moment. The analysis of the internal dynamics based on the NMR second moment measurements is as follows. The second moment is measured at different tempera ... Versions of this program held in the CPC repository in Mendeley Data ADUC_v1_0; m2rc3; 10.1016/j.cpc.2004.06.071 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/zjj3v3c3w7.1
title: Automated procedure to determine the thermodynamic stability of a material and the range of chemical potentials necessary for its formation relative to competing phases and compounds

description: Abstract We present a simple and fast algorithm to test the thermodynamic stability and determine the necessary chemical environment for the production of a multiternary material, relative to competing phases and compounds formed from the constituent elements. If the material is found to be stable, the region of stability, in terms of the constituent elemental chemical potentials, is determined from the intersection points of hypersurfaces in an ( n − 1 ) -dimensional chemical potential space, w... Title of program: CPLAP Catalogue Id: AEQO_v1_0 Nature of problem To test the thermodynamic stability of a material with respect to competing phases and standard states of the constituent atomic species and, if stable, determine the range of chemical potentials consistent with its synthesis. Versions of this program held in the CPC repository in Mendeley Data AEQO_v1_0; CPLAP; 10.1016/j.cpc.2013.08.026 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/5j2b45ktvr.1
title: LEOrbit: A program to calculate parameters relevant to modeling Low Earth Orbit spacecraft–plasma interaction

description: Abstract Understanding the physics of interaction between satellites and the space environment is essential in planning and exploiting space missions. Several computer models have been developed over the years to study this interaction. In all cases, simulations are carried out in the reference frame of the spacecraft and effects such as charging, the formation of electrostatic sheaths and wakes are calculated for given conditions of the space environment. In this paper we present a program used to co... Title of program: LEOrbit Catalogue Id: AENY_v1_0 Nature of problem Compute magnetic field components, direction of the sun, sun visibility factor and approximate plasma parameters in the reference frame of a Low Earth Orbit satellite. Versions of this program held in the CPC repository in Mendeley Data AENY_v1_0; LEOrbit; 10.1016/j.cpc.2012.10.021 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/7srvm5bzc6.1
title: NearFar: A computer program for nearside–farside decomposition of heavy-ion elastic scattering amplitude

description: Abstract The NearFar program is a package for carrying out an interactive nearside-farside decomposition of heavy-ion elastic scattering amplitude. The program is implemented in Java to perform numerical operations on the nearside and farside angular distributions. It contains a graphical display interface for the numerical results. A test run has been applied to the elastic ^(16)O + ^(28)Si scattering at E_(lab)= 1503 MeV. Title of program: NearFar Catalogue Id: ADYP_v1_0 Nature of problem Interactive nearside-farside decomposition of heavy-ion elastic scattering amplitude. Versions of this program held in the CPC repository in Mendeley Data ADYP_v1_0; NearFar; 10.1016/j.cpc.2006.10.008 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/9d64gwbkyb.1
title: VEST: Abstract vector calculus simplification in Mathematica

description: Abstract We present a new package, VEST (Vector Einstein Summation Tools), that performs abstract vector calculus computations in Mathematica. Through the use of index notation, VEST is able to reduce three-dimensional scalar and vector expressions of a very general type to a well defined standard form. In addition, utilizing properties of the Levi-Civita symbol, the program can derive types of multi-term vector identities that are not recognized by reduction, subsequently applying these to simplify l... Title of program: VEST (Vector Einstein Summation Tools) Catalogue Id: AEQN_v1_0 Nature of problem Large scale vector calculus computations Versions of this program held in the CPC repository in Mendeley Data AEQN_v1_0; VEST (Vector Einstein Summation Tools); 10.1016/j.cpc.2013.08.021 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/c5ykvb25wh.1
title: A spline-based method for experimental data deconvolution

description: Title of program: DECONV Catalogue Id: ABVR_v1_0 Nature of problem In many types of experiments, notably in scattering and spectroscopic measurements of all kinds, the quantity or distribution J(t) measured in the laboratory can be expressed mathematically as a convolution of two functions: J(t) = integral(-inf,+inf)(K(s)Jo(t-s)ds) where K(t) is the resolution (or response) function of the measuring instrument, and Jo(t) is the same quantity as J(t) but measured using an ideal instrument having infinite resolution. The function Jo(t) is, of course, the real inf ... Versions of this program held in the CPC repository in Mendeley Data ABVR_v1_0; DECONV; 10.1016/0010-4655(80)90045-4 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/j2vvmcz8j4.1
title: Vectorized data acquisition and fast triple-correlation integrals for Fluorescence Triple Correlation Spectroscopy

description: Abstract Fluorescence Correlation Spectroscopy (FCS) is widely used to quantify reaction rates and concentrations of molecules in vitro and in vivo. We recently reported Fluorescence Triple Correlation Spectroscopy (F3CS), which correlates three signals together instead of two. F3CS can analyze the stoichiometries of complex mixtures and detect irreversible processes by identifying time-reversal asymmetries. Here we report the computational developments that were required for the realization of F3CS a... Title of program: Triple Correlation Toolbox (suite) Catalogue Id: AEOP_v1_0 Nature of problem Fluorescence Triple Correlation Spectroscopy required three things: data acquisition at faster speeds than were possible without expensive custom hardware, triple-correlation routines that could process 1/2 TB data sets rapidly, and fitting routines capable of handling several to a hundred fit parameters and 14,000+ data points, each with error estimates. Versions of this program held in the CPC repository in Mendeley Data AEOP_v1_0; Triple Correlation Toolbox (suite); 10.1016/j.cpc.2012.12.022 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/jmd74wb5ms.1
title: An extended version of the simple and fast Feynman diagram generator EasyFeynDiag

description: Abstract The main improvement in this version of EasyFeynDiag is to prohibit equivalent Feynman diagrams to two-loop order (while the previous version is to one-loop). The symmetry factor calculation with equivalent diagrams prohibition to two-loop is a nontrivial problem, which is well solved in the new program. The code of the program is also reorganized, hopefully in a way more convenient for people to read. Title of program: EasyFeynDiag Catalogue Id: AEPD_v2_0 Nature of problem Automatic generation of Feynman diagrams from given interactions, scattering process, and number of loops. Versions of this program held in the CPC repository in Mendeley Data AEPD_v1_0; EasyFeynDiag; 10.1016/j.cpc.2013.03.015 AEPD_v2_0; EasyFeynDiag; 10.1016/j.cpc.2014.08.025 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/kj82vsbd7w.1
title: HYMNISBLOCK — Eigenvalue solver for blocked matrices

description: Title of program: HYMBLO Catalogue Id: ABVI_v1_0 Nature of problem Multidimensional stability problems lead to huge eigenvalue problems of the type Ax = lambdaBx, which are only solvable when the matrix structures are not touched. In this package, A and B have block diagonal form. Versions of this program held in the CPC repository in Mendeley Data ABVI_v1_0; HYMBLO; 10.1016/0010-4655(80)90019-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/mj9yyy95jv.1
title: SIMLYS — a software package for trajectory analysis of molecular dynamics simulations

description: Abstract SIMLYS is a tool to aid in the analysis of molecular dynamics, Monte Carlo and other simulations. Its purpose is twofold: it is a system performing the actual analysis and it serves as a shell to integrate new analysis functions. SIMLYS allows one to analyse the results from various simulations, as for example from proteins or polymers, by using the trajectories. The program is separated into modules performing the input/output, building the interface to the user, preparing the coordinates an... Title of program: SIMLYS Catalogue Id: ABZD_v1_0 Nature of problem The trajectories of molecular dynamics simulations are generally saved in form of atomic coordinates. Using the coordinates and velocities static and dynamic quantities can be calculated, as for example positional differences, fluctuations or a time series of angle movements. Versions of this program held in the CPC repository in Mendeley Data ABZD_v1_0; SIMLYS; 10.1016/0010-4655(91)90108-W ABZD_v2_0; SIMLYS 2.0; 10.1016/0010-4655(92)90153-P This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/myzzr496gs.1
title: Affine.m—Mathematica package for computations in representation theory of finite-dimensional and affine Lie algebras

description: Abstract In this paper we present Affine.m—a program for computations in representation theory of finite-dimensional and affine Lie algebras and describe implemented algorithms. The algorithms are based on the properties of weights and Weyl symmetry. Computation of weight multiplicities in irreducible and Verma modules, branching of representations and tensor product decomposition are the most important problems for us. These problems have numerous applications in physics and we provide some examples ... Title of program: Affine.m Catalogue Id: AENB_v1_0 Nature of problem Representation theory of finite-dimensional Lie algebras has many applications in different branches of physics, including elementary particle physics, molecular physics, nuclear physics. Representations of affine Lie algebras appear in string theories and two-dimensional conformal field theory used for the description of critical phenomena in two-dimensional systems. Also Lie symmetries play a major role in a study of quantum integrable systems. Versions of this program held in the CPC repository in Mendeley Data AENB_v1_0; Affine.m; 10.1016/j.cpc.2012.06.014 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/pbfyhz7f54.1
title: tau: A 1D radiative transfer code for transmission spectroscopy of extrasolar planet atmospheres

description: Abstract The tau code is a 1 D line-by-line radiative transfer code, which is generally applicable for modelling transmission spectra of close-in extrasolar planets. The inputs are the assumed pressure–temperature profile of the planetary atmosphere, the continuum absorption coefficients and the absorption cross-sections for the trace molecular absorbers present in the model, as well as the fundamental system parameters taken from the published literature. The program then calculates the optical path ... Title of program: tau Catalogue Id: AEPN_v1_0 Nature of problem Calculation of molecular absorption, and hence transit depths, as a function of wavelength for stellar radiation passing through planetary atmospheres. Versions of this program held in the CPC repository in Mendeley Data AEPN_v1_0; tau; 10.1016/j.cpc.2013.05.011 AEPN_v1_1; tau; 10.1016/j.cpc.2013.09.017 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/tmdy9mmwxk.1
title: Spectroscopic LSJ notation for atomic levels obtained from relativistic calculations

description: Abstract Today, relativistic calculations are known to provide a very successful means in the study of open-shell atoms and ions. But although accurate atomic data are obtained from these computations, they are traditionally carried out in jj-coupling and, hence, do often not allow for a simple LSJ classification of the atomic levels as needed by experiment. In fact, this lack of providing a proper spectroscopic notation from relativistic structure calculations has recently hampered not only the spect... Title of program: L<sub>SJ</sub> Catalogue Id: ADTL_v1_0 Nature of problem The spectroscopic LSJ notation is determined for atomic levels which were calculated previously in the framework of the jj-coupled multiconfiguration Dirac-Fock (MCDF) model. This notation is based on a complete jj-LS transformation of the leading jj-coupled configuration state functions (CSF) in the wave function representation of the selected levels. Versions of this program held in the CPC repository in Mendeley Data ADTL_v1_0; L<sub>SJ</sub>; 10.1016/S0010-4655(03)00518-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)