cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/tms93yvpjd.1
title: Efficient hybrid-symbolic methods for quantum mechanical calculations

description: Abstract We present hybrid symbolic–numerical tools to generate optimized numerical code for rapid prototyping and fast numerical computation starting from a computer algebra system (CAS) and tailored to any given quantum mechanical problem. Although a major focus concerns the quantum chemistry methods of H. Nakatsuji which has yielded successful and very accurate eigensolutions for small atoms and molecules, the tools are general and may be applied to any basis set calculation with a variational prin... Title of program: EVAN Catalogue Id: AEVU_v1_0 Nature of problem Develop and showcase general tools for analyzing and solving ab initio quantum chemistry problems, in particular an efficient means of generating an accurate and high performance optimized program for any specific problem. Versions of this program held in the CPC repository in Mendeley Data AEVU_v1_0; EVAN; 10.1016/j.cpc.2015.02.009 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/vkd9rdf7z8.1
title: The tauola-photos-F environment for the TAUOLA and PHOTOS packages, release II

description: Abstract We present the system for maintaining the versions of two packages: the TAUOLA of τ-lepton decay and PHOTOS for radiative corrections in decays. The following features can be chosen in an automatic or semi-automatic way: (1) format of the common block HEPEVT; (2) version of the physics input (for TAUOLA): as published, as initialized by the CLEO collaboration, as initialized by the ALEPH collaboration (it is suggested to use this version only with the help of the collaboration advice), new op... Title of program: tauola-photos-F Catalogue Id: ADXO_v2_0.tar Nature of problem The code of Monte Carlo generators often has to be tuned to the needs of large HEP Collaborations and experiments. Usually, these modifications do not introduce important changes in the algorithm, but rather modify the initialization and form of the hadronic current in Τ decays. The format of the event record (HEPEVT common block) used to exchange information between building blocks of Monte Carlo systems often needs modification. Thus, there is a need to maintain various, slightly modified vers ... Versions of this program held in the CPC repository in Mendeley Data adxo_v1_0.tar; tauola-photos-F; 10.1016/j.cpc.2005.12.018 adxo_v2_0.tar; tauola-photos-F; 10.1016/j.cpc.2005.12.018 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/w3mmpm9vjy.1
title: Fringe—A Java-based finite fringe analysis package

description: Abstract A package for analysing two-dimensional finite fringe interferograms is described. Through a combination of automatic and interactive routines, an interferogram can be processed to extract the phase shift imparted on the recording light by a transparent object. The package consists of routines to condition and pad the original image for Fourier transform analysis, to filter the image and obtain the phase, to unwrap the phase, and to remove the background phase ramp. A sample image recorded us... Title of program: FRINGE Catalogue Id: AEMM_v1_0 Nature of problem A standalone multi-platform program to perform analysis of finite fringe interferograms. Versions of this program held in the CPC repository in Mendeley Data AEMM_v1_0; FRINGE; 10.1016/j.cpc.2012.04.011 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/ydntzh9xrt.1
title: A program for fitting and plotting amplitudes, polarization and differential cross section data for two-body reactions

description: Title of program: EXCAMP Catalogue Id: ABVW_v1_0 Nature of problem This program is concerned with the phenomenological analysis of high- energy scattering processes in terms of chi-square fits to amplitude, polarization and differential cross section data. Although the program is written for a model of the amplitudes using the Gribov-Reggeon calculus it can be readily adapted by the user to all other models. Versions of this program held in the CPC repository in Mendeley Data ABVW_v1_0; EXCAMP; 10.1016/0010-4655(81)90139-9 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/yk73j46v4b.1
title: A generic implementation of replica exchange with solute tempering (REST2) algorithm in NAMD for complex biophysical simulations

description: Abstract Replica Exchange with Solute Tempering (REST2) is a powerful sampling enhancement algorithm of molecular dynamics (MD) in that it needs significantly smaller number of replicas but achieves higher sampling efficiency relative to standard temperature exchange algorithm. In this paper, we extend the applicability of REST2 for quantitative biophysical simulations through a robust and generic implementation in greatly scalable MD software NAMD. The rescaling procedure of force field parameters co... Title of program: REST2-NAMD Catalogue Id: AEXX_v1_0 Nature of problem A generic implementation providing user-friendly API including input file preparation and performing replica exchange, and high frequency exchange attempt frequency with minimal communication overhead. Versions of this program held in the CPC repository in Mendeley Data AEXX_v1_0; REST2-NAMD; 10.1016/j.cpc.2015.08.030 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/3cwfwjffpp.1
title: A relativistic program for optical response in atoms using a time-dependent local density approximation

description: Title of program: DAVID Catalogue Id: AAMM_v1_0 Nature of problem The program does relativistic SCF calculations for atoms and ions in stationary states. It also calculates the response of atoms and ions to a weak external oscillating field taking account of the most important collective effects. The output includes static and dynamic polarizabilities and photoabsorption and partial photoemission cross sections. Versions of this program held in the CPC repository in Mendeley Data AAMM_v1_0; DAVID; 10.1016/0010-4655(84)90009-2 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/6gtnjwwg8j.1
title: DNSLab: A gateway to turbulent flow simulation in Matlab

description: Abstract Computational fluid dynamics (CFD) research is increasingly much focused towards computationally intensive, eddy resolving simulation techniques of turbulent flows such as large-eddy simulation (LES) and direct numerical simulation (DNS). Here, we present a compact educational software package called DNSLab, tailored for learning partial differential equations of turbulence from the perspective of DNS in Matlab environment. Based on educational experiences and course feedback from tens of eng... Title of program: DNSLab Catalogue Id: AEZX_v1_0 Nature of problem Numerical solution of the Navier-Stokes equations in turbulent state is demonstrated in Matlab environment for two test problems: turbulent 3d channel flow and 2d periodic array of vortices. The high-level, interpreted language Matlab enables the solution of turbulent flows using compact and short code syntax. Both of the problems are of high relevance in numerical test phases of research, and in education and numerical simulation of turbulence. Versions of this program held in the CPC repository in Mendeley Data AEZX_v1_0; DNSLab; 10.1016/j.cpc.2016.02.023 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/6rh8wtbrvm.1
title: Model-Driven Development for scientific computing. Computations of RHEED intensities for a disordered surface. Part II

description: Abstract Modelling, simulation, and visualisation together create the third branch of human knowledge on equal footing with theory and experiment. Model-Driven Development (MDD) has been proposed as a means to support the software development process through the use of a model-centric approach. The objective of this paper is to address the design of an architecture for scientific application that may execute as multithreaded computations, as well as implementations of the related shared data structure... Title of program: Growth09 Catalogue Id: ADVL_v3_0 Nature of problem Molecular beam epitaxy (MBE) is a technique for epitaxial growth via the interaction of one or several molecular or atomic beams that occurs on a surface of a heated crystalline substrate. Reflection high-energy electron diffraction (RHEED) is an important in situ analysis technique, which is capable of giving quantitative information about the growth process of thin films and its control. The analysis of RHEED intensity oscillations has two purposes. One is to control the film growth, and the o ... Versions of this program held in the CPC repository in Mendeley Data ADVL_v1_0; GROWTH; 10.1016/j.cpc.2005.04.005 ADVL_v2_0; GROWTHgr, GROWTH06; 10.1016/j.cpc.2006.06.013 ADVL_v2_1; GROWTH06_v2; 10.1016/j.cpc.2009.01.024 ADVL_v3_0; Growth09; 10.1016/j.cpc.2009.11.011 ADVL_v4_0; GrowthCP; 10.1016/j.cpc.2011.02.014 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/8xrgxfyyfn.1
title: QDENSITY—A Mathematica Quantum Computer simulation

description: Abstract This Mathematica 5.2 package ^11QDENSITY is available at http://www.pitt.edu/~tabakin/QDENSITY. is a simulation of a Quantum Computer. The program provides a modular, instructive approach for generating the basic elements that make up a quantum circuit. The main emphasis is on using the density matrix, although an approach using state vectors is also implemented in the package. The package commands are defined in Qdensity.m which contains the tools needed in quantum ... Title of program: QDENSITY Catalogue Id: ADXH_v1_0 Nature of problem Analysis and design of quantum circuits, quantum algorithms and quantum clusters. Versions of this program held in the CPC repository in Mendeley Data ADXH_v1_0; QDENSITY; 10.1016/j.cpc.2005.12.021 ADXH_v2_0; QDENSITY 2.0; 10.1016/j.cpc.2008.10.006 ADXH_v3_0; QCWAVE; 10.1016/j.cpc.2011.04.010 ADXH_v4_0; QDensity, QCWave, BTSystem, Circuits; 10.1016/j.cpc.2015.12.015 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/bwbw83ysgr.1
title: HABIT - a program for predicting the morphology of molecular crystals

description: Abstract A FORTRAN program HABIT, which has been developed to aid in morphological predictions of molecular crystals, is described. The program generates a three-dimensional model of the crystal by translating a unit cell along the crystal directions to create a sphere limited by a user-defined radius. By a pairwise summation of the atom-atom interactions between a central molecule and all other molecules inside the sphere, the pogram calculates the lattice, slice and attachment energies. Since the at... Title of program: HABIT Catalogue Id: ABZL_v1_0 Nature of problem The relationship between the internal arrangement of a crystal and its external appearance. Versions of this program held in the CPC repository in Mendeley Data ABZL_v1_0; HABIT; 10.1016/0010-4655(91)90040-R This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/d5j68s46zc.1
title: bal: A library for the brute-force analysis of dynamical systems

description: Abstract This paper describes the functionality and usage of bal, a C/C++ library with a Python front-end for the brute-force analysis of continuous-time dynamical systems described by ordinary differential equations (ODEs). bal provides an easy-to-use wrapper for the efficient numerical integration of ODEs and, by detecting intersections of the trajectory with appropriate Poincaré sections, allows to classify the asymptotic trajectory of a dynamical system for bifurcation analysis. Some examples of a... Title of program: BAL (Library) Catalogue Id: AEYY_v1_0 Nature of problem The numerical analysis of continuous-time nonlinear dynamical systems often requires the computation of a large number of solutions of the system, for varying parameter sets, and the subsequent classification of the steady state solution. Versions of this program held in the CPC repository in Mendeley Data AEYY_v1_0; BAL (Library); 10.1016/j.cpc.2015.11.003 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/gbrrd5ckgm.1
title: LUCY: A FORTRAN implementation of semiclassical spectral quantization

description: Abstract The basic formalism of Semiclassical Spectral Quantization (SQ) is reviewed here. Some analytic formulae necessary for its implementation are also presented. All facets of LUCY, a FORTRAN implementation of SQ, are described in detail. Sample input and output streams are given for a model two degree-of-freedom Hamiltonian with non-linear coupling terms. The basic requirements for LUCY along with its advantages and disadvantages are discussed as well. Title of program: LUCY Catalogue Id: ABDO_v1_0 Nature of problem The calculation of several semiclassical energies and eigenfunctions of the bound states of a vibrational Hamiltonian using an arbitrary (non- quantizing) trajectory. Versions of this program held in the CPC repository in Mendeley Data ABDO_v1_0; LUCY; 10.1016/0010-4655(88)90066-5 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/jtt2g8sg5w.1
title: A general purpose parallel molecular dynamics simulation program

description: Abstract We present a general purpose parallel molecular dynamics simulation code. The code can handle NVE, NVT, and NPT ensemble molecular dynamics, Langevin dynamics, and dissipative particle dynamics. Long-range interactions are handled by using the smooth particle mesh Ewald method. The implicit solvent model using solvent-accessible surface area was also implemented. Benchmark results using molecular dynamics, Langevin dynamics, and dissipative particle dynamics are given. Title of program: MM_PAR Catalogue Id: ADXP_v1_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/pvwgjrnpfw.1
title: C-language molecular dynamics program for the simulation of Lennard-Jones particles

description: Abstract The paper presents a molecular dynamics C-language program suitable for mixtures of mono-atomic molecules of different types include in a cuboid box with periodic boundary conditions. The molecules mutually interact with the short-range Lennard-Jones potential. To solve the Newtonian equations of motion the leapfrog scheme is applied. Neighbours of a particular molecule are searched using the link-cell method. The program has been developed for microcomputers/workstations so that it incorpora... Title of program: MD3DLJ Catalogue Id: ABZG_v1_0 Nature of problem The program can be used to simulate conventional constant energy/ constant volume monoatomic molecule mixtures in 3 dimensions with short range interactions. Versions of this program held in the CPC repository in Mendeley Data ABZG_v1_0; MD3DLJ; 10.1016/0010-4655(91)90061-O This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/rds5ssmd7x.1
title: Calculation of leed diffracted intensities

description: Title of program: CAVLEED Catalogue Id: ABVB_v1_0 Nature of problem An electron diffraction experiment on a crystal surface provides a diffraction pattern which reflects the 2-dimensional periodicity of the surface, and also a record of the diffracted beam intensities as a function of incident beam energy and direction. This is compared with theoretical intensity curves calculated on the basis of trial models for the surface structure: a program to compute intensity curves for a wide range of surface models is presented here. CORRECTION SUMMARY: Vol:Year:Page 22:1981:103 "000A CORRECTION 09/01/81" "Calculation of LEED diffracted intensities. (C.P.C. 20(1980)237)." D.J. Titterington; C.G. Kinniburgh Note: correction instructions are contained in source code Versions of this program held in the CPC repository in Mendeley Data ABVB_v1_0; CAVLEED; 10.1016/0010-4655(80)90005-3 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/rgtrnxzhy5.1
title: Rivet user manual

description: Abstract This is the manual and user guide for the Rivet system for the validation and tuning of Monte Carlo event generators. As well as the core Rivet library, this manual describes the usage of the rivet program and the AGILe generator interface library. The depth and level of description is chosen for users of the system, starting with the basics of using validation code written by others, and then covering sufficient details to write new Rivet analyses and calculational components. Title of program: Rivet Catalogue Id: AEPS_v1_0 Nature of problem Experimental measurements from high-energy particle colliders should be defined and stored in a general framework such that it is simple to compare theory predictions to them. Rivet is such a framework, and contains at the same time a large collection of existing measurements. Versions of this program held in the CPC repository in Mendeley Data AEPS_v1_0; Rivet; 10.1016/j.cpc.2013.05.021 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
DOI: 10.17632/v26t9dyp3p.1
title: Spinors: A Mathematica package for doing spinor calculus in General Relativity

description: Abstract The Spinors software is a Mathematica package which implements 2-component spinor calculus as devised by Penrose for General Relativity in dimension 3+1. The Spinors software is part of the xAct system, which is a collection of Mathematica packages to do tensor analysis by computer. In this paper we give a thorough description of Spinors and present practical examples of use. Title of program: Spinors Catalogue Id: AEMQ_v1_0 Nature of problem Manipulation and simplification of spinor expressions in General Relativity. Versions of this program held in the CPC repository in Mendeley Data AEMQ_v1_0; Spinors; 10.1016/j.cpc.2012.04.024 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.17632/xdbtx5vmmd.1
title: VSHEC—A program for the automatic spectrum calibration

description: Abstract Calibration is the transformation of the output channels of a measuring device into the physical values (energies, times, angles, etc.). If dealt with manually, it is a labor- and time-consuming procedure even if only a few detectors are used. However, the situation changes appreciably if a calibration of multi-detector systems is required, where the number of registering devices extends to hundreds (Tsyganov et al. (2004) [1]). The calibration is aggravated by the fact that needed pivotal ch... Title of program: VSHEC Catalogue Id: AENN_v1_0 Nature of problem Automatic conversion of detector channels into their energy equivalents. Versions of this program held in the CPC repository in Mendeley Data AENN_v1_0; VSHEC; 10.1016/j.cpc.2012.09.023 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)
DOI: 10.21227/2mxj-zm20
title: Experimental Data for Metacognitive Skills

description: The increasing student’s enrollment, the cost ofeducation and the need to make learning resources accessibleany time at anywhere are propelling educational institutions todevelop a pedagogical framework to support in-class activitieswith online learning courses. Moreover, the increasing deploymentof skilled-based courses on online learning environmentoccasioned by the advancement of smart and wireless technologyboth in formal and informal paradigm means that there is a needto develop effective ways to support online learning paradigm.The transformation system brought by advancement in smarttechnologies can provide a learning environment that can supportonline learning process. The self-regulated learning process hasbeen identified as one of the effective ways of supportingonline process. The smart learning environment can be designedand developed to support self-regulated learning process. Themetacognitive skills such as goal setting, time management, helpseeking,task strategy and self-evaluation can be developed insmart learning environment to provide skills enhancement tosupport online learning process. Earlier, we developed artificialneural network (ANN)-based learning agent to support the developmentof smart learning environment support online learning.However, to test our approach, there is a lack of dataset toimplement the applicability of our methodology. In this guidingnote, we present the process of generating the dataset, the trainingand testing process how, and the trained weights of the datasetcan be used for predicting students’ learning style that cantrigger recommendations based on the behaviour of the student inonline learning environment. This dataset is randomly generatedsimulating the response of students; there are possibilities thatusing the dataset in similar purposes in future work could resultin different outcomes and this we consider a limitation of thedataset.
DOI: 10.17632/4b9x79s99r.1
title: CIJET: A program for computation of jet cross sections induced by quark contact interactions at hadron colliders

description: Abstract We describe CIJET1.0, a Fortran program aimed at calculating single-inclusive jet or dijet production cross sections induced by quark contact interactions from new physics at hadron colliders, up to next-to-leading order in QCD. It covers various contact interactions with different chiral and color structures. The code is designed in a way that could be used for fast calculations with arbitrary parton distribution functions based on interpolations of the QCD coupling constant and parton distr... Title of program: CIJET 1.0 Catalogue Id: AEPQ_v1_0 Nature of problem Calculation of single-inclusive jet and dijet cross sections induced by quark contact interactions up to next-to-leading order in QCD at hadron colliders. Versions of this program held in the CPC repository in Mendeley Data AEPQ_v1_0; CIJET 1.0; 10.1016/j.cpc.2013.05.019 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)