cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/f62fyhtjhp.1
title: General R-matrix approach for integrating the multiband k ⋅ p equation in layered semiconductor structures

description: Abstract A Fortran 90 code is provided for calculating the electron reflection and transmission coefficients in semiconductor heterostructures within the 14-band k ⋅ p approximation. The code may easily be adapted for use with any k ⋅ p model, including magnetic field and/or strain effects, for example. Numerical instability, which is problematic in type-II systems due to the simultaneous presence of propagating and evanescent states, is reduced by developing a novel log-derivative R-matrix approach b... Title of program: multiband-kp Catalogue Id: AEKG_v1_0 Nature of problem Calculating the electron transmission (or reflection) coefficient for single, double or multiple semiconductor quantum wells. Versions of this program held in the CPC repository in Mendeley Data AEKG_v1_0; multiband-kp; 10.1016/j.cpc.2011.08.019 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/mcnbb689cf.1
title: Code C# for chaos analysis of relativistic many-body systems

description: Abstract This work presents a new Microsoft Visual C# .NET code library, conceived as a general object oriented solution for chaos analysis of three-dimensional, relativistic many-body systems. In this context, we implemented the Lyapunov exponent and the “fragmentation level” (defined using the graph theory and the Shannon entropy). Inspired by existing studies on billiard nuclear models and clusters of galaxies, we tried to apply the virial theorem for a simplified many-body system composed by nucle... Title of program: Chaos Many-Body Engine v01 Catalogue Id: AEGH_v1_0 Nature of problem Chaos analysis of three-dimensional, relativistic many-body systems. Versions of this program held in the CPC repository in Mendeley Data AEGH_v1_0; Chaos Many-Body Engine v01; 10.1016/j.cpc.2010.04.015 AEGH_v2_0; Chaos Many-Body Engine v02; 10.1016/j.cpc.2012.01.009 AEGH_v3_0; Chaos Many-Body Engine v03; 10.1016/j.cpc.2012.12.012 AEGH_v4_0; Chaos Many-Body Engine v04.1; 10.1016/j.cpc.2013.12.024 AEGH_v5_0; Chaos Many-Body Engine v05; 10.1016/j.cpc.2014.06.014 AEGH_v6_0; Chaos Many-Body Engine v06; 10.1016/j.cpc.2015.04.027 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/pmh49vsk63.1
title: GaussDal: An open source database management system for quantum chemical computations

description: Abstract An open source software system called GaussDal for management of results from quantum chemical computations is presented. Chemical data contained in output files from different quantum chemical programs are automatically extracted and incorporated into a relational database (PostgreSQL). The Structural Query Language (SQL) is used to extract combinations of chemical properties (e.g., molecules, orbitals, thermo-chemical properties, basis sets etc.) into data tables for further data analysis, ... Title of program: GaussDal Catalogue Id: ADVT_v1_0 Nature of problem Handling of large amounts of data from quantum chemistry computations. Versions of this program held in the CPC repository in Mendeley Data ADVT_v1_0; GaussDal; 10.1016/j.cpc.2005.04.008 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/svtb47v86r.1
title: The Ratip program for relativistic calculations of atomic transition, ionization and recombination properties

description: Abstract During the past decade, the Ratip program has been developed to calculate the electronic structure and properties of atoms and ions. This code, which is now organized as a suite of programs, provides a powerful platform today to generate and evaluate atomic data for open-shell atoms, including level energies and energy shifts, transition probabilities, Auger parameters as well as a variety of excitation, ionization and recombination amplitudes and cross sections. Although the Ratip program fo... Title of program: RATIP Catalogue Id: AEMA_v1_0 Nature of problem Ab-initio calculations of atomic properties and data are required in science and technology, not just within the traditional areas of astro and plasma physics but also in several recently emerging research fields. Hereby, often quite different demands arise with regard to the accuracy of the data, the elements of interest as well as their stage of ionization. Therefore, it is desirable to provide a code which is applicable to all elements of the periodic table and which can help incorporate the ... Versions of this program held in the CPC repository in Mendeley Data AEMA_v1_0; RATIP; 10.1016/j.cpc.2012.02.016 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/tpcxd9t56b.1
title: 3D isovalue surface plots

description: Abstract A Fortran-77 program is presented which translates arrays of Cartesian coordinate triplets describing the surface of a 3D solid object into an input format defining the component surface elements which permit the entire surface to be plotted using standard software. Title of program: DC3DRAW Catalogue Id: ABTM_v1_0 Nature of problem While it is common to plot functions f(x,y) as 2D grid plots or contour maps, a more useful representation of a multidimensional function for many purposes is that which depicts surfaces satisfying the equation of constraint f(x,y,z) = K. Such surfaces have been referred to as isovalue surfaces and have been employed in fields as diverse as quantum mechanics and imaging technology. Versions of this program held in the CPC repository in Mendeley Data ABTM_v1_0; DC3DRAW; 10.1016/0010-4655(91)90123-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/vkfmwmt2zj.1
title: An efficient code for calculation of the 6C, 9C and 12C symbols for C 3 v , T d , and O h point groups

description: Abstract A new code designed to calculate the 6C, 9C, and 12C symbols for C3 _v , ^(Td), and ^(Oh)point groups is presented. The program is based on an algorithm that uses the symmetry property between pair and impair representations. This algorithm allows one to speed up the C-symbols calculation and increase the efficiency of spectroscopic programs based on the irreducible tensorial formalism. Title of program: 6912C Catalogue Id: AEKZ_v1_0 Nature of problem Spectroscopy of symmetric atmospheric molecules. Versions of this program held in the CPC repository in Mendeley Data AEKZ_v1_0; 6912C; 10.1016/j.cpc.2011.11.012 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/xvn3z2d8db.1
title: MinFinder: Locating all the local minima of a function

description: Abstract A new stochastic clustering algorithm is introduced that aims to locate all the local minima of a multidimensional continuous and differentiable function inside a bounded domain. The accompanying software (MinFinder) is written in ANSI C++. However, the user may code his objective function either in C++, C or Fortran 77. We compare the performance of this new method to the performance of Multistart and Topographical Multilevel Single Linkage Clustering on a set of benchmark problems. Title of program: MinFinder Catalogue Id: ADWU_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 can be trapped in any local minimum. Global optimization is then the appropriate tool. For example, solving a non - linear system of equations via optimization, one may encounter many local minima that do no ... Versions of this program held in the CPC repository in Mendeley Data ADWU_v1_0; MinFinder; 10.1016/j.cpc.2005.10.001 ADWU_v2_0; MinFinder v2.0; 10.1016/j.cpc.2008.04.016 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/ydxc7fbyh8.1
title: Fittino, a program for determining MSSM parameters from collider observables using an iterative method

description: Abstract Provided that Supersymmetry (SUSY) is realized, the Large Hadron Collider (LHC) and the future International Linear Collider (ILC) may provide a wealth of precise data from SUSY processes. An important task will be to extract the Lagrangian parameters. On this basis the goal is to uncover the underlying symmetry breaking mechanism from the measured observables. In order to determine the SUSY parameters, the program Fittino has been developed. It uses an iterative fitting technique and a Simul... Title of program: Fittino Catalogue Id: ADWN_v1_0 Nature of problem Provided supersymmetry is realized in Nature, a wealth of data will become available at the Large Hadron Collider (LHC) and the International Linear Collider (ILC). One of the most important tasks will be to extract the SUSY Lagrangian parameters from the measured observables. The large number of SUSY parameters and complicated correlations induced by loop corrections make the parameter determination difficult. Starting a global SUSY parameter fit initialized with tree-level estimates turned out ... Versions of this program held in the CPC repository in Mendeley Data ADWN_v1_0; Fittino; 10.1016/j.cpc.2005.09.002 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/35tdn325kv.1
title: LevelScheme: A level scheme drawing and scientific figure preparation system for Mathematica

description: Abstract LevelScheme is a scientific figure preparation system for Mathematica. The main emphasis is upon the construction of level schemes, or level energy diagrams, as used in nuclear, atomic, molecular, and hadronic physics. LevelScheme also provides a general infrastructure for the preparation of publication-quality figures, including support for multipanel and inset plotting, customizable tick mark generation, and various drawing and labeling tasks. Coupled with Mathematica's plotting functions a... Title of program: LevelScheme Catalogue Id: ADVZ_v1_0 Nature of problem Creation of level scheme diagrams. Creation of publication-quality multipart figures incorporating diagrams and plots. Versions of this program held in the CPC repository in Mendeley Data ADVZ_v1_0; LevelScheme; 10.1016/j.cpc.2005.04.010 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/4jrd46pcv3.1
title: Dynamical calculations for RHEED intensity oscillations

description: Abstract A practical computing algorithm working in real time has been developed for calculating the reflection high-energy electron diffraction from the molecular beam epitaxy growing surface. The calculations are based on the use of a dynamical diffraction theory in which the electrons are taken to be diffracted by a potential, which is periodic in the dimension perpendicular to the surface. The results of the calculations are presented in the form of rocking curves to illustrate how the diffracted ... Title of program: RHEED Catalogue Id: ADUY_v1_0 Nature of problem Reflection high-energy electron diffraction (RHEED) is a very useful technique for studying growth and surface analysis of thin epitaxial structures prepared by the molecular beam epitaxy (MBE). Nowadays, RHEED is used in many laboratories all over the world where researchers deal with the growth of materials by MBE. The RHEED technique can reveal, almost instantaneously, changes either in the coverage of the sample surface by adsorbates or in the surface structure of a thin film. In most cases ... Versions of this program held in the CPC repository in Mendeley Data ADUY_v1_0; RHEED; 10.1016/j.cpc.2004.12.001 ADUY_v1_1; RHEED_v2; 10.1016/j.cpc.2006.08.003 ADUY_v2_0; RHEEDGr; 10.1016/j.cpc.2005.09.004 ADUY_v3_0; RHEEDGR-09; 10.1016/j.cpc.2009.07.003 ADUY_v4_0; RHEED1DProcess; 10.1016/j.cpc.2009.11.009 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/5262fwv6zc.1
title: A computer program for two-particle intrinsic coefficients of fractional parentage

description: Abstract A Fortran 90 program CESOS for the calculation of the two-particle intrinsic coefficients of fractional parentage for several j-shells with isospin and an arbitrary number of oscillator quanta (CESOs) is presented. The implemented procedure for CESOs calculation consistently follows the principles of antisymmetry and translational invariance. The approach is based on a simple enumeration scheme for antisymmetric many-particle states, efficient algorithms for calculation of the coefficients of... Title of program: CESOS Catalogue Id: AELT_v1_0 Nature of problem The code CESOS generates a list of two-particle intrinsic coefficients of fractional parentage for several j-shells with isospin. Versions of this program held in the CPC repository in Mendeley Data AELT_v1_0; CESOS; 10.1016/j.cpc.2012.01.027 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/9gx4dy6j9c.1
title: BoltzTraP. A code for calculating band-structure dependent quantities

description: Abstract A program for calculating the semi-classic transport coefficients is described. It is based on a smoothed Fourier interpolation of the bands. From this analytical representation we calculate the derivatives necessary for the transport distributions. The method is compared to earlier calculations, which in principle should be exact within Boltzmann theory, and a very convincing agreement is found. Title of program: BoltzTrap Catalogue Id: ADXU_v1_0 Nature of problem Analytic expansion of energy-bands. Calculation of semi-classic integrals Versions of this program held in the CPC repository in Mendeley Data ADXU_v1_0; BoltzTrap; 10.1016/j.cpc.2006.03.007 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/jdn54w647t.1
title: SANCscope—v.1.00

description: Abstract In this article we have summarized the status of the system SANC version 1.00. We have implemented theoretical predictions for many high energy interactions of fundamental particles at the one-loop precision level for up to 4-particle processes. In the present part of our SANC description we place emphasis on an extensive discussion of an important first step of calculations of the one-loop amplitudes of 3- and 4-particle processes in QED, QCD and EW theories. Title of program: SANC Catalogue Id: ADXK_v1_0 Nature of problem Automatic calculation of pseudo- and realistic observables for various processes and decays in the Standard Model of Electroweak interactions, QCD and QED at one-loop precision level. Form factors and helicity amplitudes free of UV divergences are produced. For exclusion of IR singularities the soft photon emission is included. Versions of this program held in the CPC repository in Mendeley Data ADXK_v1_0; SANC; 10.1016/j.cpc.2005.12.006 ADXK_v1_1; SANC; 10.1016/j.cpc.2007.06.006 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/pkgkbbj47n.1
title: An effective algorithm for calculating the Chandrasekhar function

description: Abstract Numerical values of the Chandrasekhar function are needed with high accuracy in evaluations of theoretical models describing electron transport in condensed matter. An algorithm for such calculations should be possibly fast and also accurate, e.g. an accuracy of 10 decimal digits is needed for some applications. Two of the integral representations of the Chandrasekhar function are prospective for constructing such an algorithm, but suitable transformations are needed to obtain a rapidly conve... Title of program: CHANDRAS Catalogue Id: AEMC_v1_0 Nature of problem An attempt has been made to develop a subroutine that calculates the Chandrasekhar function with high accuracy, of at least 10 decimal places. Simultaneously, this subroutine should be very fast. Both requirements stem from the theory of electron transport in condensed matter. Versions of this program held in the CPC repository in Mendeley Data AEMC_v1_0; CHANDRAS; 10.1016/j.cpc.2012.02.022 AEMC_v2_0; CHANDRAS_v2; 10.1016/j.cpc.2012.08.020 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/pvn5xcmhf8.1
title: Armchair or Zigzag? A tool for characterizing graphene edge

description: Abstract Electronic, magnetic, and structural properties of graphene flakes depend sensitively upon the type of edge atoms. We present a simple software tool for determining the type of edge atoms in a honeycomb lattice. The algorithm is based on nearest neighbor counting. Whether an edge atom is of armchair or zigzag type is decided by the unique pattern of its nearest neighbors. Particular attention is paid to the practical aspects of using the tool, as additional features such as extracting out the... Title of program: edgecount Catalogue Id: AEIA_v1_0 Nature of problem Detection and classification of edge atoms in a finite patch of honeycomb lattice. Versions of this program held in the CPC repository in Mendeley Data AEIA_v1_0; edgecount; 10.1016/j.cpc.2010.11.029 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/s6kpfthb5j.1
title: Hyper-Fractal Analysis: A visual tool for estimating the fractal dimension of 4D objects

description: Abstract This work presents a new version of a Visual Basic 6.0 application for estimating the fractal dimension of images and 3D objects (Grossu et al. (2010) [1]). The program was extended for working with four-dimensional objects stored in comma separated values files. This might be of interest in biomedicine, for analyzing the evolution in time of three-dimensional images. Title of program: Hyper-Fractal Analysis (Frcatal Analysis v03) Catalogue Id: AEEG_v3_0 Nature of problem Estimating the fractal dimension of 4D images. Versions of this program held in the CPC repository in Mendeley Data AEEG_v1_0; Fractal Analysis v01; 10.1016/j.cpc.2009.05.015 AEEG_v2_0; Fractal Analysis v02; 10.1016/j.cpc.2009.12.005 AEEG_v3_0; Hyper-Fractal Analysis (Frcatal Analysis v03); 10.1016/j.cpc.2012.11.018 AEEG_v4_0; Hyper-Fractal Analysis v04; 10.1016/j.cpc.2013.02.026 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/s95cxwkkky.1
title: vh@nnlo—Higgs Strahlung at hadron colliders

description: Abstract A numerical program for the evaluation of the inclusive cross section for associated Higgs production with a massive weak gauge boson at hadron colliders is described, σ ( p p / p p ̄ → H V ) , V ∈ { W , Z } . The calculation is performed in the framework of the Standard Model and includes next-to-next-to-leading order QCD as well as next-to-leading order electro-weak effects. Title of program: vh@nnlo Catalogue Id: AEOF_v1_0 Nature of problem Calculation of the inclusive total cross section for associated Higgs- and W- or Z- boson production at hadron colliders through next-to-next-to-leading order QCD. Versions of this program held in the CPC repository in Mendeley Data AEOF_v1_0; vh@nnlo; 10.1016/j.cpc.2012.11.002 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/sbc2t6tvpv.1
title: Improving the efficiency of FP-LAPW calculations

description: Abstract The full-potential linearized augmented-plane wave (FP-LAPW) method is well known to enable most accurate calculations of the electronic structure and magnetic properties of crystals and surfaces. The implementation of atomic forces has greatly increased its applicability, but it is still generally believed that FP-LAPW calculations require substantial higher computational effort compared to the pseudopotential plane wave (PPW) based methods. In the present paper we analyze ... Title of program: wien-speedup Catalogue Id: ABRE_v2_0 [ADLP] Nature of problem For ab-initio studies of the electronic and magnetic properties of poly-atomic systems, such as molecules, crystals and surfaces. Versions of this program held in the CPC repository in Mendeley Data ABRE_v1_0; WIEN; 10.1016/0010-4655(90)90187-6 ABRE_v2_0; wien-speedup; 10.1016/S0010-4655(99)00495-6 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/svv8w6fjjx.1
title: A modification to PLATTSUM, a program that evaluates electrostatic lattice sums by the planewise summation method

description: Title of program: PLATTSUM2 Catalogue Id: ABVT_v2_0 [ACKW] Nature of problem The input and output of the program PLATTSUM for evaluating electrostatic lattice sums have been modified in such a way as to reduce the manual work of the user when the calculation involves many field points and/or many source sublattices. Versions of this program held in the CPC repository in Mendeley Data ABVT_v1_0; PLATTSUM; 10.1016/0010-4655(81)90076-X ABVT_v2_0; PLATTSUM2; 10.1016/0010-4655(83)90081-4 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/td7j6z5t37.1
title: MH2c: Characterization of major histocompatibility α-helices – an information criterion approach

description: Abstract Major histocompatibility proteins share a common overall structure or peptide binding groove. Two binding groove domains, on the same chain for major histocompatibility class I or on two different chains for major histocompatibility class II, contribute to that structure that consists of two α-helices (“wall”) and a sheet of eight anti-parallel beta strands (“floor”). Apart from the peptide presented in the groove, the major histocompatibility α-helices play a central role for the interaction... Title of program: MH<sup>2</sup>c (MH helix curves) Catalogue Id: AELX_v1_0 Nature of problem Major histocompatibility (MH) proteins share a similar overall structure. However, identical MH alleles which present different peptides differ by subtle conformational alterations. One hypothesis is that such conformational differences could be another level of T cell regulation. By this software package we present a reliable and systematic way to compare different MH structures to each other. Versions of this program held in the CPC repository in Mendeley Data AELX_v1_0; MH<sup>2</sup>c (MH helix curves); 10.1016/j.cpc.2012.02.008 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/w2322bvn95.1
title: A program to solve rotating plasma problems

description: Title of program: PLASMA Catalogue Id: ABVE_v1_0 Nature of problem Rotation of a partially ionized gas in a cylinder, caused by crossed electric and magnetic fields. Versions of this program held in the CPC repository in Mendeley Data ABVE_v1_0; PLASMA; 10.1016/0010-4655(80)90020-X This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)