cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/2653cn4wxz.1
title: A computer program for calculating the structure of magnetohydrodynamical shocks in interstellar clouds

description: Abstract The program solves for the stationary-state profile of a shock propagating in the interstellar medium under the influence of a magnetic field. The number densities of a given set of atomic and molecular species are computed point by point through the shock. Heavy molecules of the polycyclic aromatic hydrocarbon type, for example, may be included amongst the molecular species. Title of program: MHD Catalogue Id: ABLS_v1_0 Nature of problem Shocks are known to be generated in the interstellar medium, for example, in regions of star formation. The structure of the shocks is modified by the interstellar magnetic field. The continuous or C-type shocks which are anticipated in such regions change the physical and chemical state of the gas. Chemical changes to the degree of ionization impinge, in turn, on the shock structure, and so the magnetohydrodynamical (MHD) and chemical rate equations need to be solved simultaneously. The column ... Versions of this program held in the CPC repository in Mendeley Data ABLS_v1_0; MHD; 10.1016/0010-4655(90)90143-O This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/bjttbkg8fs.1
title: Rotation-vibration eigenvalues and vectors

description: Abstract We describe a method for obtaining the bound ro-vibrational states of polyatomic molecules through the expansion of the potential in terms of appropriate functions of internal coordinates. Using this method, the calculation of potential matrix elements in greatly simplified and the algorithm is ideally suited to the vector machine like Cray. Programs for potential matrix calculation and matrix diagonalization are given with the results of a test run. Title of program: SLEIGC Catalogue Id: ABDT_v1_0 Nature of problem This routine finds the lowest eigenvalues and their associated eigenvectors of very large matrices. Versions of this program held in the CPC repository in Mendeley Data ABDT_v1_0; SLEIGC; 10.1016/0010-4655(88)90071-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/dhhdckptwr.1
title: Optimization and parallelization of a force field for silicon using OpenMP ☆

description: Abstract The force field by Lenosky and coworkers is the latest force field for silicon which is one of the most studied materials. It has turned out to be highly accurate in a large range of test cases. The optimization and parallelization of this force field using OpenMp and Fortran90 is described here. The optimized program allows us to handle a very large number of silicon atoms in large scale simulations. Since all the parallelization is hidden in a single subroutine that returns the total energi... Title of program: siliconiap Catalogue Id: ADQI_v1_0 Nature of problem Condensed matter physics. Versions of this program held in the CPC repository in Mendeley Data ADQI_v1_0; siliconiap; 10.1016/S0010-4655(02)00466-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/f8ccrkdt56.1
title: Simulation of n-qubit quantum systems. IV. Parametrizations of quantum states, matrices and probability distributions

description: Abstract Entanglement is known today as a key resource in many protocols from quantum computation and quantum information theory. However, despite the successful demonstration of several protocols, such as teleportation or quantum key distribution, there are still many open questions of how entanglement affects the efficiency of quantum algorithms or how it can be protected against noisy environments. The investigation of these and related questions often requires a search or optimization over the set... Title of program: FEYNMAN Catalogue Id: ADWE_v4_0 Nature of problem During the last decades, quantum information science has contributed to our understanding of quantum mechanics and has provided also new and efficient protocols, based on the use of entangled quantum states. To determine the behaviour and entanglement of n-qubit quantum registers, symbolic and numerical simulations need to be applied in order to analyze how these quantum information protocols work and which role the entanglement plays hereby. Versions of this program held in the CPC repository in Mendeley Data ADWE_v1_0; FEYNMAN; 10.1016/j.cpc.2005.07.006 ADWE_v2_0; FEYNMAN; 10.1016/j.cpc.2006.03.006 ADWE_v3_0; FEYNMAN; 10.1016/j.cpc.2007.02.106 ADWE_v4_0; FEYNMAN; 10.1016/j.cpc.2008.06.007 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/g79s8jbfw4.1
title: PALP: A Package for Analysing Lattice Polytopes with applications to toric geometry

description: Abstract We describe our package PALP of C programs for calculations with lattice polytopes and applications to toric geometry, which is freely available on the internet. It contains routines for vertex and facet enumeration, computation of incidences and symmetries, as well as completion of the set of lattice points in the convex hull of a given set of points. In addition, there are procedures specialized to reflexive polytopes such as the enumeration of reflexive subpolytopes, and applications to to... Title of program: PALP Catalogue Id: ADSQ_v1_0 Nature of problem Certain lattice polytopes called reflective polytopes afford a combinatorial description of a very large class of Calabi-Yau manifolds in terms of toric geometry. These manifolds play an essential role for compactifications of string theory. While originally designed to handle and classify reflexive polytopes, with particular emphasis on problems relevant to string theory applications, the package also handles standard questions (facet enumeration and similar problems) about arbitrary lattice po ... Versions of this program held in the CPC repository in Mendeley Data ADSQ_v1_0; PALP; 10.1016/S0010-4655(03)00491-0 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/hgnsz3dtnp.1
title: Radiative Bhabha scattering in special configurations with missing final e+ and/or e-

description: Abstract An event generator for radiative Bhabha scattering with missing e^+and/or e^-is developed in electroweak theory. The program can generate events of three configurations, in which single γ, single e and eγ are observed. Title of program: RABHAT Catalogue Id: ABLC_v1_0 Nature of problem In e+e- collision experiments the radiative Bhabha scattering gives one of the most severe backgrounds to other interesting processes. It is very important to estimate the cross section in order to remove this background and obtain physical results. Analysis of actual experimental data also requires simulated four vectors of the process to determine the acceptance of detectors. Versions of this program held in the CPC repository in Mendeley Data ABLC_v1_0; RABHAT; 10.1016/0010-4655(89)90131-8 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/j3k6bmnczt.1
title: A program to evaluate vibrationally inelastic collisional cross sections of atom-diatom systems

description: Title of program: EDWAVE Catalogue Id: AAXV_v1_0 Nature of problem The program EDWAVE calculates the vibrationally inelastic excitation and relaxation cross sections resulting from collisions between an atom and a diatomic molecule. Versions of this program held in the CPC repository in Mendeley Data AAXV_v1_0; EDWAVE; 10.1016/0010-4655(87)90095-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/mbc8ms8dnn.1
title: Program for fitting transition energies into a level scheme according to the combination principle

description: Title of program: RITZ COMBINATION PRINCIPLE Catalogue Id: ABKD_v1_0 Nature of problem In nuclear physics (but also in atomic and molecular physics) transition energies are often obtained from measurements of photon or internal electron conversion spectra. an attempt is then made to fit these energies into a level scheme (of which some levels may already be known) on the basis of the conservation of energy here termed the Ritz Combination Principle. Versions of this program held in the CPC repository in Mendeley Data ABKD_v1_0; RITZ COMBINATION PRINCIPLE; 10.1016/0010-4655(70)90022-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/shkrs9vdfh.1
title: Programs for the approximation of real and imaginary single- and multi-valued functions by means of Hermite–Padé-approximants

description: Abstract We present programs for the calculation and evaluation of special type Hermite–Padé-approximations. They allow the user to either numerically approximate multi-valued functions represented by a formal series expansion or to compute explicit approximants for them. The approximation scheme is based on Hermite–Padé polynomials and includes both Padé and algebraic approximants as limiting cases. The algorithm for the computation of the Hermite–Padé polynomials is based on a set of recursive equat... Title of program: hp.sr Catalogue Id: ADSO_v1_0 Nature of problem Many physical and chemical quantum systems lead to the problem of evaluating a function for which only a limited series expansion is known. These functions can be numerically approximated by summation methods even if the corresponding series is only asymptotic. With the help of Hermite-Padé approximants many different approximation schemes can be realised. Padé and algebraic approximants are just well known examples. Hermite-Padé approximants combine the advantages of highly accurate numerical r ... Versions of this program held in the CPC repository in Mendeley Data ADSO_v1_0; hp.sr; 10.1016/j.cpc.2004.02.002 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/tfw3npxk9x.1
title: Fast pulse detection algorithms for digitized waveforms from scintillators

description: Abstract Advanced C++ programming methods as well as fast Pulse Detection Algorithms (PDA) have been implemented in order to increase the computing speed of a LabVIEW™ data processing software developed for a Digital Pulse Shape Discrimination (DPSD) system for liquid scintillators. The newly implemented PDAs are described and compared: the most efficient method has been implemented in the data processing software, which has also been ported into C++. The comparison of the computing speeds of the new ... Title of program: DPDS - Digital Pulse Detection Software Catalogue Id: AEHQ_v1_0 Nature of problem A very slow pulse detection algorithm, used as standard in LABView, is preventing the ability to process achieved data during the pause between plasma discharges in modern tokamaks. Versions of this program held in the CPC repository in Mendeley Data AEHQ_v1_0; DPDS - Digital Pulse Detection Software; 10.1016/j.cpc.2010.10.017 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/wdrnf2cdtj.1
title: Worker, a program for histogram manipulation

description: Title of program: WORKER Catalogue Id: ABPH_v1_0 Nature of problem A set of programs is provided which may link to any user-written program, permitting dynamic creation of histograms as well as display, manipulation and transfer of histogrammed data. With wide flexibility, constants within the user's code may be set or monitored at any time during execution. Versions of this program held in the CPC repository in Mendeley Data ABPH_v1_0; WORKER; 10.1016/0010-4655(79)90041-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/xhhv2jp98s.1
title: ELMAG: A Monte Carlo simulation of electromagnetic cascades on the extragalactic background light and in magnetic fields

description: Abstract A Monte Carlo program for the simulation of electromagnetic cascades initiated by high-energy photons and electrons interacting with extragalactic background light (EBL) is presented. Pair production and inverse Compton scattering on EBL photons as well as synchrotron losses and deflections of the charged component in extragalactic magnetic fields (EGMF) are included in the simulation. Weighted sampling of the cascade development is applied to reduce the number of secondary particles and to s... Title of program: ELMAG 1.01 Catalogue Id: AELK_v1_0 Nature of problem Calculation of secondaries produced by electromagnetic cascades on the extragalactic background light (EBL) Versions of this program held in the CPC repository in Mendeley Data AELK_v1_0; ELMAG 1.01; 10.1016/j.cpc.2011.12.025 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/zbny4596t2.1
title: Code OK2—A simulation code of ion-beam illumination on an arbitrary shape and structure target

description: Abstract For computer simulations on heavy ion beam (HIB) irradiation on a spherical fuel pellet in heavy ion fusion (HIF) the code OK1 was developed and presented in [Comput. Phys. Commun. 157 (2004) 160–172]. The new code OK2 is a modified upgraded computer program for more common purposes in research fields of medical treatment, material processing as well as HIF. OK2 provides computational capabilities of a three-dimensional ion beam energy deposition on a target with an arbitrary shape and struct... Title of program: OK2 Catalogue Id: ADST_v2_0 [ADTZ] Nature of problem In research areas of HIF (Heavy Ion Beam Inertial Fusion) energy [1-4] and medical material sciences [5], ion energy deposition profiles should be evaluated and calculated precisely. Due to a favorable energy deposition behavior of ions in matter [1-4] it is expected that ion beams would be one of the preferable candidates in various fields including HIF and material processing. Especially in HIF for a successful fuel ignition and a sufficient fusion energy release, a stringent requirement is im ... Versions of this program held in the CPC repository in Mendeley Data ADST_v1_0; OK1; 10.1016/S0010-4655(03)00492-2 ADST_v2_0; OK2; 10.1016/j.cpc.2004.04.008 ADST_v3_0; OK3; 10.1016/j.cpc.2010.03.016 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/37dj9ss2vg.1
title: Numeric and symbolic evaluation of the pfaffian of general skew-symmetric matrices

description: Abstract Evaluation of pfaffians arises in a number of physics applications, and for some of them a direct method is preferable to using the determinantal formula. We discuss two methods for the numerical evaluation of pfaffians. The first is tridiagonalization based on Householder transformations. The main advantage of this method is its numerical stability that makes unnecessary the implementation of a pivoting strategy. The second method considered is based on Aitkenʼs block diagonalization formula... Title of program: Pfaffian Catalogue Id: AEJD_v1_0 Nature of problem Evaluation of the pfaffian of a skew symmetric matrix. Evaluation of pfaffians arises in a number of physics applications involving fermionic mean field wave functions and their overlaps. Versions of this program held in the CPC repository in Mendeley Data AEJD_v1_0; Pfaffian; 10.1016/j.cpc.2011.04.025 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/dk7w4jwg7d.1
title: Efficient kinematical simulation of reflection high-energy electron diffraction streak patterns for crystal surfaces

description: Abstract An efficient program with a user-friendly graphical interface has been developed for simulating reflection high-energy electron diffraction patterns obtained on crystal surfaces. The calculations are based on a kinematical approach which considers single electron scattering events at the surface. This time-efficient approach is in most cases sensitive enough for distinguishing different structural models, even if they differ very subtly. The results are presented in realistic two-dimensional ... Title of program: RHEEDsim Catalogue Id: AEJC_v1_0 Nature of problem Reflection high-energy electron diffraction (RHEED) has been widely used in studying crystal surface structures all over the world, especially in combination with ultra-high vacuum molecular beam epitaxy systems. In addition to determining the surface smoothness, RHEED is also a very useful tool in studying surface reconstructions, which are often encountered at the growth surfaces of semiconductors and alloys. While the positions of the fractional streaks can be used to determine the basic info ... Versions of this program held in the CPC repository in Mendeley Data AEJC_v1_0; RHEEDsim; 10.1016/j.cpc.2011.04.023 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/j9nnfv9fjt.1
title: Particle-vibration coupling model for odd-A nuclei

description: Abstract A FORTRAN program is described which calculates the energy eigenvalues, static moments, and electromagnetic transition rates for an odd-A nucleus described as a single nucleon coupled to a vibrating doubly even core. Title of program: PARTICLE-VIBRATION COUPLING Catalogue Id: ABLP_v1_0 Nature of problem Energy levels, static moments, and electromagnetic transition rates are obained for odd-A vibrational nuclei using the Intermediate Coupling Unified Model. The appropriate single particle states are coupled to vibrational excitations of the neighboring even-even core. The single particle energies are extracted form the spectra nuclei with one valence nucleon or are treated as free parameters; phonon energies are derived from neighboring doubly-even nuclei. The particle vibration coupling constan ... Versions of this program held in the CPC repository in Mendeley Data ABLP_v1_0; PARTICLE-VIBRATION COUPLING; 10.1016/0010-4655(90)90146-R This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/nykttmg767.1
title: Symbolic computation of the Painlevé test for nonlinear partial differential equations using Maple

description: Abstract A software package wkptest written in Maple is presented, which can carry out the traditional Painlevé test for polynomial partial differential equations automatically. Furthermore, some truncated expansions are also obtained whether an equation passes the test or not. The truncated expansions play an important role in studying the integrability, such as Lax pairs, bilinear forms, Darboux transformations and explicit solutions. The effectiveness of wkptest is illustrated by applying it to a v... Title of program: wkptest Catalogue Id: ADTY_v1_0 Nature of problem Our program can perform the traditional Painlevé test for nonlinear partial differential equations automatically, and some truncated expansions are also obtained whether or not the given equations pass the test. The obtained truncated expansions play an important role in studying the integrability as well as constructing explicit exact solutions. Versions of this program held in the CPC repository in Mendeley Data ADTY_v1_0; wkptest; 10.1016/j.cpc.2004.04.005 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/s3mnvjm4j5.1
title: Numerical evaluation of multi-loop integrals for arbitrary kinematics with SecDec 2.0

description: Abstract We present the program SecDec 2.0, which contains various new features. First, it allows the numerical evaluation of multi-loop integrals with no restriction on the kinematics. Dimensionally regulated ultraviolet and infrared singularities are isolated via sector decomposition, while threshold singularities are handled by a deformation of the integration contour in the complex plane. As an application, we present numerical results for various massive two-loop four-point diagrams. SecDec 2.0 a... Title of program: SecDec 2.0 Catalogue Id: AEIR_v2_0 Nature of problem Extraction of ultraviolet and infrared singularities from parametric integrals appearing in higher order perturbative calculations in gauge theories. Numerical integration in the presence of integrable singularities (e.g. kinematic thresholds). Versions of this program held in the CPC repository in Mendeley Data AEIR_v1_0; SecDec; 10.1016/j.cpc.2011.03.026 AEIR_v2_0; SecDec 2.0; 10.1016/j.cpc.2012.09.020 AEIR_v2_1; SecDec 2.1; 10.1016/j.cpc.2013.05.022 AEIR_v3_0; SecDec 3.0; 10.1016/j.cpc.2015.05.022 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/sjtgzs42rc.1
title: tweezercalib 2.0: Faster version of MatLab package for precise calibration of optical tweezers

description: Abstract We present a vectorized version of the MatLab (MathWorks Inc.) package tweezercalib for calibration of optical tweezers with precision. The calibration is based on the power spectrum of the Brownian motion of a dielectric bead trapped in the tweezers. Precision is achieved by accounting for a number of factors that affect this power spectrum, as described in vs. 1 of the package [I.M. Tolić-Nørrelykke, K. Berg-Sørensen, H. Flyvbjerg, Matlab program for precision calibration of optical tweezer... Title of program: tweezercalib Catalogue Id: ADTV_v2_0 Nature of problem Calibrate optical tweezers with precision by fitting theory to experimental power spectrum of position of bead doing Brownian motion in incompressible fluid, possibly near microscope cover slip, while trapped in optical tweezers. Thereby determine spring constant of optical trap and conversion factor for arbitrary-units-to-nanometers for detection system. Versions of this program held in the CPC repository in Mendeley Data ADTV_v1_0; tweezercalib; 10.1016/j.cpc.2004.02.012 ADTV_v2_0; tweezercalib; 10.1016/j.cpc.2005.11.007 ADTV_v2_1; tweezercalib; 10.1016/j.cpc.2006.07.009 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/tkmxw2n9fy.1
title: A Fortran program for calculating electron or hole mobility in disordered semiconductors from first-principles

description: Abstract A Fortran program is developed to calculate charge carrier (electron or hole) mobility in disordered semiconductors from first-principles. The method is based on non-adiabatic ab initio molecular dynamics and static master equation, treating dynamic and static disorder on the same footing. We have applied the method to calculate the hole mobility in disordered poly(3-hexylthiophene) conjugated polymers as a function of temperature and electric field and obtained excellent agreements with expe... Title of program: FPMu Catalogue Id: AEJV_v1_0 Nature of problem Determine carrier mobility from first-principles in disordered semiconductors as a function of temperature, electric field and carrier concentration. Versions of this program held in the CPC repository in Mendeley Data AEJV_v1_0; FPMu; 10.1016/j.cpc.2011.07.016 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)