cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/wvgyc6d2tr.1
title: CXFTV2: A Fortran subroutine for the discrete least squares convex approximation

description: Abstract A Fortan subroutine calculates the least squares approximation to n data values containing random errors subject to non-negative second divided differences (convexity). The method employs a dual active set quadratic programming technique that allows several concavities of an iterate to be corrected simultaneously, which is a distinctive feature of this calculation. A B-spline representation of the iterates reduces each active set calculation to an unconstrained minimization with fewer variabl... Title of program: CXFTV2 Catalogue Id: ADFF_v1_0 Nature of problem Convex smoothing to univariate measurements that contain random errors. Versions of this program held in the CPC repository in Mendeley Data ADFF_v1_0; CXFTV2; 10.1016/S0010-4655(96)00158-0 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/2274fv7p35.1
title: FeynDyn: A MATLAB program for fast numerical Feynman integral calculations for open quantum system dynamics on GPUs

description: Abstract This MATLAB program calculates the dynamics of the reduced density matrix of an open quantum system modeled either by the Feynman–Vernon model or the Caldeira–Leggett model. The user gives the program a Hamiltonian matrix that describes the open quantum system as if it were in isolation, a matrix of the same size that describes how that system couples to its environment, and a spectral distribution function and temperature describing the environment’s influence on it, in addition to the open ... Title of program: FeynDyn Catalogue Id: AEPX_v1_0 Nature of problem Calculating the dynamics of the reduced density operator of an open quantum system. Versions of this program held in the CPC repository in Mendeley Data AEPX_v1_0; FeynDyn; 10.1016/j.cpc.2013.07.001 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/4kr9xgk2x7.1
title: Solution of the Skyrme–Hartree–Fock–Bogolyubov equations in the Cartesian deformed harmonic-oscillator basis. (IV) HFODD (v2.08i): a new version of the program

description: Abstract We describe the new version (v2.08i) of the code HFODD which solves the nuclear Skyrme–Hartree–Fock or Skyrme–Hartree–Fock–Bogolyubov problem by using the Cartesian deformed harmonic-oscillator basis. In the new version, all symmetries can be broken, which allows for calculations with angular frequency and angular momentum tilted with respect to the mass distribution. The new version contains an interface to the LAPACK subroutine ZHPEVX. Title of program: HFODD (v2.08j) Catalogue Id: ADFL_v2_0 [ADTO] Nature of problem The nuclear mean-field and an analysis of its symmetries in realistic cases are the main ingredients of a description of nuclear states. Within the Local Density Approximation, or for a zero-range velocity-dependent Skyrme interaction, the nuclear mean-field is local and velocity dependent. The locality allows for an effective and fast solution of the self-consistent Hartree-Fock equations, even for heavy nuclei, and for various nucleonic (n-particle n-hole) configurations, deformations, excitat ... Versions of this program held in the CPC repository in Mendeley Data ADFL_v1_0; HFODD (v1.60r); 10.1016/S0010-4655(97)00005-2 ADFL_v1_1; HFODD (v1.75r); 10.1016/S0010-4655(00)00121-1 ADFL_v2_0; HFODD (v2.08j); 10.1016/j.cpc.2004.02.003 ADFL_v2_1; HFODD; version. 2.08k; 10.1016/j.cpc.2005.01.014 ADFL_v2_2; HFODD (v2.40h); 10.1016/j.cpc.2009.08.009 ADFL_v3_0; hfodd (v2.49t); 10.1016/j.cpc.2011.08.013 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/h85yvs54j3.1
title: SLAM, a Mathematica interface for SUSY spectrum generators

description: Abstract We present and publish a Mathematica package, which can be used to automatically obtain any numerical MSSM input parameter from SUSY spectrum generators, which follow the SLHA standard, like SPheno, SOFTSUSY, SuSeFLAV or Suspect. The package enables a very comfortable way of numerical evaluations within the MSSM using Mathematica. It implements easy to use predefined high scale and low scale scenarios like mSUGRA or m h max and if needed enables the user to directly specify the input requ... Title of program: SLAM Catalogue Id: AERX_v1_0 Nature of problem Interfacing published spectrum generators for automated creation, saving and loading of SUSY particle spectra. Versions of this program held in the CPC repository in Mendeley Data AERX_v1_0; SLAM; 10.1016/j.cpc.2013.12.005 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/kmfj4r7ywj.1
title: Parallel implementation of inverse adding-doubling and Monte Carlo multi-layered programs for high performance computing systems with shared and distributed memory

description: Abstract Parallel implementation of two numerical tools popular in optical studies of biological materials-Inverse Adding-Doubling (IAD) program and Monte Carlo Multi-Layered (MCML) program-was developed and tested in this study. The implementation was based on Message Passing Interface (MPI) and standard C-language. Parallel versions of IAD and MCML programs were compared to their sequential counterparts in validation and performance tests. Additionally, the portability of the programs was tested usi... Title of program: MCMLMPI, IADMPI Catalogue Id: AEWF_v1_0 Nature of problem Photon transport in multilayered semi-transparent material, estimation of optical properties (IADMPI) and optical response (MCMLMPI) of multilayered material samples. Versions of this program held in the CPC repository in Mendeley Data AEWF_v1_0; MCMLMPI, IADMPI; 10.1016/j.cpc.2015.02.029 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/p8swmtr65s.1
title: CPMC-Lab: A Matlab package for Constrained Path Monte Carlo calculations

description: Abstract We describe CPMC-Lab, a Matlab program for the constrained-path and phaseless auxiliary-field Monte Carlo methods. These methods have allowed applications ranging from the study of strongly correlated models, such as the Hubbard model, to ab initio calculations in molecules and solids. The present package implements the full ground-state constrained-path Monte Carlo (CPMC) method in Matlab with a graphical interface, using the Hubbard model as an example. The package can perform calculations ... Title of program: CPMC-Lab Catalogue Id: AEUD_v1_0 Nature of problem Obtaining ground state energy of a repulsive Hubbard model in a supercell in any number of dimensions. Versions of this program held in the CPC repository in Mendeley Data AEUD_v1_0; CPMC-Lab; 10.1016/j.cpc.2014.08.003 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/pmnsn49fys.1
title: HypExp 2, expanding hypergeometric functions about half-integer parameters

description: Abstract HypExp is a Mathematica package for expanding hypergeometric functions about integer and half-integer parameters. Title of program: HypExp 2 Catalogue Id: ADXF_v2_1 Nature of problem Expansion of hypergeometric functions about parameters that are integer and/or half-integer valued. 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/pvywt4d33k.1
title: WATERWAVES: wave particles dynamics on a complex triatomic potential

description: Abstract The WATERWAVES program suite performs complex scattering calculations by propagating a wave packet in a complex, full-dimensional potential for non-rotating (J = 0) but vibrating triatomic molecules. Potential energy and decay probability surfaces must be provided. Expectation values of geometric quantities can be calculated, which are useful for following the wave packet motion. The programs use a local complex potential approximation (LCP) for the Hamiltonian and Jacobi coordinates. The bot... Title of program: WATERWAVES Catalogue Id: ADXT_v1_0 Nature of problem The WATERWAVES program suite performs complex scattering calculations for calculating the nuclear dynamics subsequent to excitation by, for example, electron or photon impact and leading to dissociative attachment or vibrational excitation. This program treats in a fully multidimensional way the nuclear motion based on the use of complex potential surfaces of three-atom systems. Complex potential energy surfaces have to be provided from fixed-nuclei calculations. Versions of this program held in the CPC repository in Mendeley Data ADXT_v1_0; WATERWAVES; 10.1016/j.cpc.2006.01.008 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/ss78bgv3c5.1
title: MoRiBS-PIMC: A program to simulate molecular rotors in bosonic solvents using path-integral Monte Carlo

description: Abstract We provide the source code of our in-house program MoRiBS-PIMC. This program was developed to simulate rigid molecules rotating in bosonic clusters composed of helium atoms, parahydrogen molecules or any other bosonic point solvent particles. The program can be employed to obtain superfluid response, structural and energetic properties as well as imaginary time correlation functions of dipole operators. These quantities can be used to interpret and predict the results of spectroscopic Androni... Title of program: MoRiBS-PIMC Catalogue Id: AFAD_v1_0 Nature of problem Many body quantum physics, rigid-body rotation, atomic and molecular clusters, bosonic exchange and superfluidity Versions of this program held in the CPC repository in Mendeley Data AFAD_v1_0; MoRiBS-PIMC; 10.1016/j.cpc.2016.02.025 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/tjhxm4p6kb.1
title: Finding higher symmetries of differential equations using the MAPLE package DESOLVII

description: Abstract We present and describe, with illustrative examples, the MAPLE computer algebra package DESOLVII, which is a major upgrade of DESOLV. DESOLVII now includes new routines allowing the determination of higher symmetries (contact and Lie–Bäcklund) for systems of both ordinary and partial differential equations. Title of program: DESOLVII Catalogue Id: ADYZ_v2_0 Nature of problem There are a number of approaches one may use to find solutions to systems of differential equations. These include numerical, perturbative, and algebraic methods. Unfortunately, approximate or numerical solution methods may be inappropriate in many cases or even impossible due to the nature of the system and hence exact methods are important. In their own right, exact solutions are valuable not only as a yardstick for approximate/numerical solutions but also as a means of elucidating the physica ... Versions of this program held in the CPC repository in Mendeley Data ADYZ_v1_0; DESOLV; 10.1016/j.cpc.2007.03.005 ADYZ_v2_0; DESOLVII; 10.1016/j.cpc.2012.01.005 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/xnf24gfghw.1
title: RichardsFoam2: A new version of RichardsFoam devoted to the modelling of the vadose zone

description: Abstract RichardsFoam2 is an updated version of the OpenFOAM^®solver RichardsFoam, presented in Orgogozo et al., Comput. Phys. Commun. 2014. The new features are the following: (i) The direct handling of fully heterogeneous porous media, with all the van Genuchten parameters defined as spatially varying scalar fields. (ii) The computation of the density of water flux at each face of the mesh cells, which allows the implementation of fixed water flux (e.g.: rain flux) boundary conditions. (iii) The i... Title of program: RichardsFoam2 Catalogue Id: AEUF_v2_0 Nature of problem This software solves the non-linear three-dimensional transient Richards equation, which is a very popular model for water transfer in variably saturated porous media (e.g.: soils). It is designed to take advantage of the massively parallel computing performance of OpenFOAM®. The goal is to be able to model natural hydrosystems on large temporal and spatial scales. Versions of this program held in the CPC repository in Mendeley Data AEUF_v1_0; RichardsFOAM; 10.1016/j.cpc.2014.08.004 AEUF_v2_0; RichardsFoam2; 10.1016/j.cpc.2015.07.009 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/2b2wjfdxgn.1
title: MCgrid: Projecting cross section calculations on grids

description: Abstract MCgrid is a software package that provides access to the APPLgrid interpolation tool for Monte Carlo event generator codes, allowing for fast and flexible variations of scales, coupling parameters and PDFs in cutting edge leading- and next-to-leading-order QCD calculations. This is achieved by providing additional tools to the Rivet analysis system for the construction of MCgrid enhanced Rivet analyses. The interface is based around a one-to-one correspondence between a Rivet histogram ... Title of program: MCgrid Catalogue Id: AESS_v1_0 Nature of problem Efficient filling of cross section grid files from fully exclusive parton level Monte Carlo events. Versions of this program held in the CPC repository in Mendeley Data AESS_v1_0; MCgrid; 10.1016/j.cpc.2014.03.023 AESS_v2_0; MCgrid; 10.1016/j.cpc.2015.07.002 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/2jrkm67nsx.1
title: CUDA programs for the GPU computing of the Swendsen–Wang multi-cluster spin flip algorithm: 2D and 3D Ising, Potts, and XY models

description: Abstract We present sample CUDA programs for the GPU computing of the Swendsen–Wang multi-cluster spin flip algorithm. We deal with the classical spin models; the Ising model, the q -state Potts model, and the classical XY model. As for the lattice, both the 2D (square) lattice and the 3D (simple cubic) lattice are treated. We already reported the idea of the GPU implementation for 2D models (Komura and Okabe, 2012). We here explain the details of sample programs, and discuss the performance of the ... Title of program: SWspin Catalogue Id: AERM_v1_0 Nature of problem Monte Carlo simulation of classical spin systems. Ising, q-state Potts model, and the classical XY model are treated for both two-dimensional and three-dimensional lattices. Versions of this program held in the CPC repository in Mendeley Data AERM_v1_0; SWspin; 10.1016/j.cpc.2013.10.029 AERM_v2_0; SWspin_v2_0; 10.1016/j.cpc.2015.10.003 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/3mrbvgmgxn.1
title: HELAC-Onia: An automatic matrix element generator for heavy quarkonium physics

description: Abstract By the virtues of the Dyson-Schwinger equations, we upgrade the published code HELAC to be capable to calculate the heavy quarkonium helicity amplitudes in the framework of NRQCD factorization, which we dub HELAC-Onia. We rewrote the original HELAC to make the new program be able to calculate helicity amplitudes of multi P-wave quarkonium states production at hadron colliders and electron-positron colliders by including new P-wave off-shell currents. Therefore, besides the high efficiencies i... Title of program: HELAC-Onia. Catalogue Id: AEPR_v1_0 Nature of problem An important way to explore the law of the nature is to investigate the heavy quarkonium physics at B factories and hadron colliders. However, its production mechanism is still unclear, though NRQCD can explain its decay mechanism in a sufficiently satisfactory manner. The substantial K-factor in heavy quarkonium production processes also implies that the associated production of quarkonium and a relatively large number of particles may play a crucial role in unveiling its production mechanism. Versions of this program held in the CPC repository in Mendeley Data AEPR_v1_0; HELAC-Onia.; 10.1016/j.cpc.2013.05.023 AEPR_v2_0; HELAC-Onia 2.0; 10.1016/j.cpc.2015.09.011 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/5vvht8g5z3.1
title: mm_par2.0: An object-oriented molecular dynamics simulation program parallelized using a hierarchical scheme with MPI and OPENMP

description: Abstract We have revised a general purpose parallel molecular dynamics simulation program mm_par using the object-oriented programming. We parallelized the revised version using a hierarchical scheme in order to utilize more processors for a given system size. The benchmark result will be presented here. Title of program: mm_par2.0 Catalogue Id: ADXP_v2_0 Nature of problem Structural, thermodynamic, and dynamical properties of fluids and solids from microscopic scales to mesoscopic scales. Versions of this program held in the CPC repository in Mendeley Data ADXP_v1_0; MM_PAR; 10.1016/j.cpc.2005.12.002 ADXP_v2_0; mm_par2.0; 10.1016/j.cpc.2011.08.023 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/74h9fv54w2.1
title: CHAPLIN—Complex Harmonic Polylogarithms in Fortran

description: Abstract We present a new Fortran library to evaluate all harmonic polylogarithms up to weight four numerically for any complex argument. The algorithm is based on a reduction of harmonic polylogarithms up to weight four to a minimal set of basis functions that are computed numerically using series expansions allowing for fast and reliable numerical results. Title of program: Chaplin Catalogue Id: AETC_v1_0 Nature of problem Numerical evaluation of harmonic polylogarithms. Versions of this program held in the CPC repository in Mendeley Data AETC_v1_0; Chaplin; 10.1016/j.cpc.2014.05.022 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/9fnxr9xc2r.1
title: MontePython: Implementing Quantum Monte Carlo using Python

description: Abstract We present a cross-language C++/Python program for simulations of quantum mechanical systems with the use of Quantum Monte Carlo (QMC) methods. We describe a system for which to apply QMC, the algorithms of variational Monte Carlo and diffusion Monte Carlo and we describe how to implement theses methods in pure C++ and C++/Python. Furthermore we check the efficiency of the implementations in serial and parallel cases to show that the overhead using Python can be negligible. Title of program: MontePython Catalogue Id: ADZP_v1_0 Nature of problem Investigating ab initio quantum mechanical systems, specifically Bose-Einstein condensation in dilute gases of 87 Rb. Versions of this program held in the CPC repository in Mendeley Data ADZP_v1_0; MontePython; 10.1016/j.cpc.2007.06.013 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/n7zx2czbgv.1
title: L2CXCV: A Fortran 77 package for least squares convex/concave data smoothing

description: Abstract Fortran 77 software is given for least squares smoothing to data values contaminated by random errors subject to one sign change in the second divided differences of the smoothed values, where the location of the sign change is also unknown of the optimization problem. A highly useful description of the constraints is that they follow from the assumption of initially increasing and subsequently decreasing rates of change, or vice versa, of the process considered. The underlying algorithm part... Title of program: L2CXCV Catalogue Id: ADXM_v1_0 Nature of problem Analysis of processes that show initially increasing and then decreasing rates of change (sigmoid shape), as for example in heat curves, reactor stability conditions, evolution curves, photoemission yields, growth models, utility functions etc. Identifying an unknown convex / concave (sigmoid) function from some measurements of its values that contain random errors. Also, identifying the inflection point of this sigmoid function. Versions of this program held in the CPC repository in Mendeley Data ADXM_v1_0; L2CXCV; 10.1016/j.cpc.2005.12.004 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/rsxnwf3k4z.1
title: RunMC—an object-oriented analysis framework for Monte Carlo simulation of high-energy particle collisions

description: Abstract RunMC is an object-oriented framework aimed to generate and to analyse high-energy collisions of elementary particles using Monte Carlo simulations. This package, being based on C++ adopted by CERN as the main programming language for the LHC experiments, provides a common interface to different Monte Carlo models using modern physics libraries. Physics calculations (projects) can easily be loaded and saved as external modules. This simplifies the development of complicated calculations for h... Title of program: RunMC version 3.3 Catalogue Id: ADWH_v1_0 Nature of problem Simulation of high-energy collisions of elementary particles Versions of this program held in the CPC repository in Mendeley Data ADWH_v1_0; RunMC version 3.3; 10.1016/j.cpc.2005.03.114 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/rygfv8wjfr.1
title: MPPhys—A many-particle simulation package for computational physics education

description: Abstract In a first course to classical mechanics elementary physical processes like elastic two-body collisions, the mass–spring model, or the gravitational two-body problem are discussed in detail. The continuation to many-body systems, however, is deferred to graduate courses although the underlying equations of motion are essentially the same and although there is a strong motivation for high-school students in particular because of the use of particle systems in computer games. The missing link b... Title of program: MPPhys Catalogue Id: AERR_v1_0 Nature of problem Integrate n-body simulations, mass-spring models Versions of this program held in the CPC repository in Mendeley Data AERR_v1_0; MPPhys; 10.1016/j.cpc.2013.11.018 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/snsgs6rgpd.1
title: Similarity solutions of partial differential equations using DESOLV

description: Abstract We present and describe new reduction routines included in DESOLV which, in many cases, may allow the complete automation of the determination of similarity solutions of partial differential equations. Title of program: DESOLV Catalogue Id: ADYZ_v1_0 Nature of problem Systems of differential equations occur often in many theoretical and applied areas. In many cases, exact solutions are required as numerical methods are not appropriate or applicable. Indeed, exact solutions of systems of partial differential equations arising in fluid dynamics, continuum mechanics and general relativity are of considerable value for the light they shed into extreme cases which are not susceptible to numerical treatments. One important source of exact solutions to differential ... Versions of this program held in the CPC repository in Mendeley Data ADYZ_v1_0; DESOLV; 10.1016/j.cpc.2007.03.005 ADYZ_v2_0; DESOLVII; 10.1016/j.cpc.2012.01.005 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)