cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/mvd57skzd9.2
title: BREMS: Partial-wave calculation of spectra and angular distributions of electron-atom bremsstrahlung at electron energies less than 30 MeV (New Version Announcement)

description: A new version of the Fortran program BREMS, which calculates single- and double-differential cross sections (DDCS) of electron-atom bremsstrahlung by the relativistic partial-wave method, is presented. The detailed description of the program is given in the original paper [Comput. Phys. Commun. 232 (2018) 237–255]. The new numerical methods implemented in the latest version include cubic spline interpolation of the radial matrix elements with respect to the orbital quantum number of the emitted photon, and usage of scaling properties of the partial-wave DDCS as a function of two variables – the photon emission angle and the number of partial waves retained in the truncated partial-wave series. As a result of improvements of efficiency and accuracy of the code, the endpoint of the energy range where the partial-wave calculations of bremsstrahlung cross sections are feasible has been increased by an order of magnitude (from 3 MeV to 30 MeV). In addition, three “special” modes of operation, which do not involve partial-wave calculations, but can be used to provide some auxiliary quantities, have been implemented.
DOI: 10.17632/mzvxngwtw6.2
title: GenASiS Mathematics: Object-oriented manifolds, operations, and solvers for large-scale physics simulations (version 2)

description: GenASiS Mathematics provides modern Fortran classes furnishing extensible object-oriented functionality for the solution of fields governed by selected partial differential equations. The initial release included extensible object-oriented implementations of simple meshes and the evolution of generic conserved currents thereon. This revision—Version 2 of Mathematics—includes significant reorganization and streamlining of these classes, higher-order reconstruction by a different method, a Poisson solver, coarsening to avoid Courant time step limitations near coordinate singularities, and the offloading of computational kernels to GPUs.
DOI: 10.17632/n5tm9426jx.1
title: Peng: A program for transport properties of low-density binary gas mixtures

description: The fundamental properties of molecules bridge experiment and theory. Transport properties (diffusion, thermal diffusion, thermal conductivity and viscosity) of binary mixtures are measurable in experiments, and well-defined in theory, but difficult to compute with high accuracy. In addition to high-accuracy inter-molecular potential energy curves (PECs), a reliable and high-order solution program that compute the properties based on the PECs is required. In this work, we present a computer program called Peng that performs the collision integration numerically, and solves the Boltzmann equation in Chapman–Enskog fashion. The program has been devised to perform both parts of the solution procedure to arbitrary order, so that no hard-coded limitation will prevent a user from computing at higher precision, except the amount of RAM and the required computational time. Peng is well-designed in an Object-Oriented Programming (OOP) fashion, which make the program clear and easy to modify. In addition to the end-user oriented program, Peng is also compiled as a dynamic shared library that may readily be extended and embedded in users' programs.
DOI: 10.17632/n9v6bwpsyd.1
title: On the evaluation of the Appell F2 double hypergeometric function

description: The transformation theory of the Appell F2(a, b1, b2; c1, c2; x, y) double hypergeometric function is developed to obtain a set of series representations of F2 which provide an efficient way to evaluate F2 for real values of its arguments x and y and generic complex values of its parameters a, b1, b2, c1 and c2 (i.e. in the nonlogarithmic case). This study rests on a classical approach where the usual double series representation of F2 and other double hypergeometric series that appear in the intermediate steps of the calculations are written as infinite sums of one variable hypergeometric series, such as the Gauss 2F1 or the 3F2, various linear transformations of the latter being then applied to derive known and new formulas. Use of the three well-known Euler transformations of F2 on these results allows us to obtain a total of 44 series which form the basis of the Mathematica package AppellF2.wl, dedicated to the evaluation of F2. A brief description of the package and of the numerical analysis that we have performed to test it is also presented.
DOI: 10.3886/e190562
title: Data and Code for: The Self-Employment Effects of Secure Communities in the United States

description: This paper examines the self-employment effects of Secure Communities, a major internal immigration enforcement program in the US. Using data from the American Community Survey and a difference-in-differences methodology, we find that Secure Communities had a negative impact on the likelihood of self-employment in the United States. While the policy did not substantially lower the self-employment rates in the country, it had a clear detrimental impact on the incomes of the self-employed, particularly of the self-employed whites.
DOI: 10.3886/e190562v1
title: Data and Code for: The Self-Employment Effects of Secure Communities in the United States

description: This paper examines the self-employment effects of Secure Communities, a major internal immigration enforcement program in the US. Using data from the American Community Survey and a difference-in-differences methodology, we find that Secure Communities had a negative impact on the likelihood of self-employment in the United States. While the policy did not substantially lower the self-employment rates in the country, it had a clear detrimental impact on the incomes of the self-employed, particularly of the self-employed whites.
DOI: 10.17632/pyb343w7zv.1
title: SPARTACUS: An open-source unified stochastic particle solver for the simulation of multiscale nonequilibrium gas flows

description: Recently, a unified stochastic particle (USP) method [14] has been developed for the simulation of multiscale nonequilibrium gas flows. Compared with the conventional stochastic particle methods, such as the direct simulation Monte Carlo (DSMC) method, USP can be applied with much larger time steps and cell sizes as it couples the effects of particle movements and collisions. To extend the applicability of USP to complex nonequilibrium gas flows, we develop a USP solver referred to as SPARTACUS within the framework of SPARTA, which is a widely used software based on the DSMC method for the simulation of rarefied gas flows. Inheriting from SPARTA, SPARTACUS is parallelized with the message passing interface (MPI), and it is open-source under the GNU General Public License (GPL) and released in an online repository with essential documentation, tutorial examples, and benchmark cases. To evaluate the performance of SPARTACUS, the test cases cover from one to three dimensional flows with a wide range of the Knudsen number and Mach number, including Couette flow, lid-driven cavity flow, hypersonic flow past a cylinder, and supersonic flow around a blunt body. The results obtained by SPARTACUS in the rarefied and continuum regimes are in good agreement with DSMC and computational fluid dynamics (CFD) results, respectively. Moreover, SPARTACUS has significant computational efficiency advantage over traditional DSMC solvers, especially for three-dimensional nonequilibrium gas flows. In addition, SPARTACUS shows comparable parallel efficiency with SPARTA, so it is promising to be applied with high performance computing for the simulation of complex multiscale gas flows encountered in engineering problems.
DOI: 10.24341/tethys.197
title: Sedimentological data of drill core NÖ-07 – Diendorf
title: Sedimentologische Daten von Kernbohrung NÖ-07 – Diendorf
title: Supplement to "The Lower - Middle Miocene transition (Karpatian – Badenian) in the Krems Embayment (Central Paratethys, Lower Austria): a multistratigraphic approach and the role of the Diendorf-Boskovice Fault System"
title: Anhang zu "The Lower - Middle Miocene transition (Karpatian – Badenian) in the Krems Embayment (Central Paratethys, Lower Austria): a multistratigraphic approach and the role of the Diendorf-Boskovice Fault System"
title: Sedimentological data of drill core NÖ-07 (Table S4 and Figure SF4)
title: Sedimentologische Daten von Kernbohrung NÖ-07 (Tabelle S4 and Figur SF4)

description: The Krems Embayment represents the westernmost fully marine depositional environments of the Karpatian and Badenian transgressions in the Central Paratetys. Four deep drill cores were investigated to analyse the bio- and lithostratigraphic, and tectonic relations. The investigated core sections cover the Karpatian Laa Formation and the Badenian Grund Formation. This dataset contains sedimentological data of drill core NÖ-07. This includes dry weight, content of sand, and content of clay and silt as well as a detailed core description (Figure SF4).
description: Die Kremser Bucht ist das am weitesten westlich gelegene vollmarine Sedimentationsgebiet der karpatischen und badenischen Transgressionen in der Zentralen Paratethys. Die bio- und lithostratigraphischen sowie tektonischen Beziehungen von vier gekernten Tiefbohrungen wurden untersucht und analysiert. Die untersuchten Kernabschnitte umfassen die Laa-Formation (Karpatium) und die Grund-Formation (Badenium). Dieser Datensatz enthält sedimentologische Daten der Kernbohrung NÖ-02. Dies beinhaltet Trockengewicht, Sandanteil und Anteil von Ton und Silt sowie eine detaillierte Kernbeschreibung (Figur SF4).
description: The data were produced by dry sieving. The dry weight of the untreated sediment was determined. After washing over a 0.063 mm sieve, the dried residue (sand content) was weighted again and the percentage of the sand content was determined. The core describtion (Fig. SF4) was adapted from the original description by Graz Köflach Bergbau und Eisenbahngesellschaft 1987.
description: The publication of these data is part of the GK 50/25 geological mapping program. The data serve as a base for several scientific papers, geological maps, and explanatory reports dealing with the paleontology, sedimentology, or tectonic development of the area around Krems in Lower Austria.
DOI: 10.17632/sjg3n9vr8p.1
title: Fortnet, a software package for training Behler-Parrinello neural networks

description: A new, open source, parallel, stand-alone software package (Fortnet) has been developed, which implements Behler-Parrinello neural networks. It covers the entire workflow from feature generation to the evaluation of generated potentials, coupled with higher-level analysis such as the analytic calculation of atomic forces. The functionality of the software package is demonstrated by driving the training for the fitted correction functions of the density functional tight binding (DFTB) method, which are commonly used to compensate the inaccuracies resulting from the DFTB approximations to the Kohn-Sham Hamiltonian. The usual two-body form of those correction functions limits the transferability of the parametrizations between very different structural environments. The recently introduced DFTB+ANN approach strives to lift these limitations by combining DFTB with a near-sighted artificial neural network (ANN). After investigating various approaches, we have found the combination of DFTB with an ANN acting on-top of some baseline correction functions (delta learning) the most accurate one. It allowed to introduce many-body corrections on top of two-body parametrizations, while excellent transferability to chemical environments with deviating energetics could be demonstrated.
DOI: 10.17632/sp3wvbtnmh.1
title: OpenMP Fortran programs for solving the time-dependent dipolar Gross-Pitaevskii equation

description: In this paper we present Open Multi-Processing (OpenMP) Fortran 90/95 versions of previously published numerical programs for solving the dipolar Gross-Pitaevskii (GP) equation including the contact interaction in one, two and three spatial dimensions. The atoms are considered to be polarized along the z axis and we consider different cases, e.g., stationary and non-stationary solutions of the GP equation for a dipolar Bose-Einstein condensate (BEC) in one dimension (along x and z axes), two dimensions (in x-y and x-z planes), and three dimensions. The algorithm used is the split-step semi-implicit Crank-Nicolson scheme for imaginary- and real-time propagation to obtain stationary states and BEC dynamics, respectively, as in the previous version (Kishor Kumar et al., 2015 [3]). These OpenMP versions have significantly reduced execution time in multicore processors.

The previous version of this program (AEWL_v1_0) may be found at https://doi.org/10.1016/j.cpc.2015.03.024.
DOI: 10.17632/sy64367452.1
title: Lorenzetti Showers - A general-purpose framework for supporting signal reconstruction and triggering with calorimeters

description: Calorimeters play an important role in high-energy physics experiments. Their design includes electronic instrumentation, signal processing chain, computing infrastructure, and also a good understanding of their response to particle showers produced by the interaction of incoming particles. This is usually supported by full simulation frameworks developed for specific experiments so that their access is restricted to the collaboration members only. Such restrictions limit the general-purpose developments that aim to propose innovative approaches to signal processing, which may include machine learning and advanced stochastic signal processing models. This work presents the Lorenzetti Showers, a general-purpose framework that mainly targets supporting novel signal reconstruction and triggering strategies using segmented calorimeter information. This framework fully incorporates developments down to the signal processing chain level (signal shaping, energy estimation, and noise mitigation techniques) to allow advanced signal processing approaches in modern calorimetry and triggering systems. The developed framework is flexible enough to be extended in different directions. For instance, it can become a tool for the phenomenology community to go beyond the usual detector design and physics process generation approaches.
DOI: 10.17632/t4nxzbyssc.1
title: AIHFLTF: Integrals in Laguerre function bases for electronic structure calculations in atoms

description: A program for calculating atomic integrals over Laguerre-type basis functions is provided. The Λ functions are used. They can generate complete orthonormal systems for bound states of atoms. The orthogonality property makes it possible to use large-scale basis sets without loss of accuracy. We have previously published the results of our nonrelativistic Hartree-Fock calculations for He–Og. Total energies were obtained to 30 significant figures for the atoms in the first to third periods. The integrals for this computation were calculated according to the analytical formulation given by Freund and Hill using a multiple-precision arithmetic package. This program for calculating integrals has been rewritten using Gauss-Laguerre quadrature. This version is twice as fast as the previous one while maintaining precision. Since quadruple precision arithmetic implemented in Fortran is used in this version, the program can be further accelerated by OpenMP parallelization. This version has been released.
DOI: 10.17632/t4y5wds856.1
title: MSTor 2023: A new version of the computer code for multistructural torsional anharmonicity, now with automatic torsional identification using redundant internal coordinates

description: The MSTor program is a computer program for calculating partition functions and thermodynamic functions of complex gas-phase molecules with multiple torsions; the multi-structural approximation with torsional anharmonicity (MS-T) can be used based on either a coupled torsional potential or an uncoupled torsional potential. The program can also carry out calculations in the multiple-structure local harmonic (MS-LH) approximation or multi-structural local quasiharmonic (MS-LQ) approximation or by the dual-level MS-T method. Furthermore, the program package includes eight utility codes that can be used as stand-alone programs to help the user to generate the input files for the code or to generate comparison results. The 2023 version of MSTor includes a new capability, namely automatic identification of torsional modes with redundant internal coordinates.

The previous version of this program (AEMF_v2_0) may be found at https://doi.org/10.1016/j.cpc.2013.03.011.
DOI: 10.17632/thrkn96ydd.1
title: SIDIS-RC EvGen: A Monte-Carlo event generator of semi-inclusive deep inelastic scattering with the lowest-order QED radiative corrections

description: SIDIS-RC EvGen is a C++ standalone Monte-Carlo event generator for studies of semi-inclusive deep inelastic scattering (SIDIS) processes at medium to high lepton beam energies. In particular, the generator contains binary and library components for generating SIDIS events and calculating cross sections for unpolarized or longitudinally polarized beam and unpolarized, longitudinally or transversely polarized target. The structure of the generator incorporates transverse momentum-dependent parton distribution and fragmentation functions, whereby we obtain multi-dimensional binned simulation results, which will facilitate the extraction of important information about the three-dimensional nucleon structure from SIDIS measurements. In order to build this software, we have used recent elaborate QED calculations of the lowest-order radiative effects, applied to the leading order Born cross section in SIDIS. In this paper, we provide details on the theoretical formalism as well as the construction and operation of SIDIS-RC EvGen, e.g., how we handle the event generation process and perform multi-dimensional integration. We also provide example programs, flowcharts, and numerical results on azimuthal transverse single-spin asymmetries.
DOI: 10.17632/wdz5pd4sb4.1
title: Modal analysis of electromagnetic resonators: User guide for the MAN program

description: All electromagnetic systems, in particular resonators or antennas, have resonances with finite lifetimes. The associated eigenstates, also called quasinormal modes, are essentially non-Hermitian and determine the optical responses of the system. We introduce MAN (Modal Analysis of Nanoresonators), a software with many open scripts, which computes and normalizes the quasinormal modes of virtually any electromagnetic resonator, be it composed of dispersive, anisotropic, or non-reciprocal materials. MAN reconstructs the scattered field in the basis formed by the quasinormal modes of the resonator and provides a transparent interpretation of the physics.

The software is implemented in MATLAB and has been developed over the past ten years. MAN features many toolboxes that illustrate how to use the software for various emblematic computations in low and high frequency regimes. A specific effort has been devoted to interface the solver with the finite-element software COMSOL Multiphysics. However, MAN can also be used with other frequency-domain numerical solvers. This article introduces the program and summarizes the relevant theoretical background. MAN includes a comprehensive set of classical models and toolboxes that can be downloaded from the web.
DOI: 10.17632/wztc26vh7b.1
title: A semi-implicit slip algorithm for mesh deformation in complex geometries, implemented in OpenFOAM

description: Many engineering applications of computational fluid dynamics (CFD) comprise extensive movement of objects that necessitate complex dynamic mesh treatments. In particular, the mesh motion process frequently requires a proper slipping of mesh points on highly curved surfaces. The currently available implementation of explicit slip boundary conditions in OpenFOAM fails to allow large deformations of the mesh without severely degrading the mesh quality and inverting some of the cells. Thus, a robust semi-implicit slip algorithm, based on the Laplacian smoothing methodology, is developed in the present work to tackle this issue. The algorithm is in fact performed in two steps, one explicit and one implicit. The OpenFOAM implementation of the algorithm includes different mesh motion solvers and boundary conditions, based on the displacement or velocity of points. The method is first verified using simple, yet relevant, test cases, and it is shown that the developed algorithm significantly outperforms some of the well-known proprietary CFD codes. Then, it is applied to a complex practical CFD case study. An engineering application that requires the features of the developed mesh motion algorithm is the transient operation of Kaplan turbines. These double-regulated machines simultaneously adjust the guide vane and runner blade angles while changing the operating condition. CFD simulations of such transient operations are highly complex, as they involve mesh deformation of the guide vane passage and simultaneous mesh deformation and rigid-body rotation of the runner blade passage. The mesh deformation requires points to slip on the curved hub and shroud surfaces while preserving the cell quality in tiny blade clearances. Therefore, the feasibility of the developed algorithm is evaluated for a load rejection sequence of a Kaplan turbine model.
DOI: 10.17632/ycgx2fjzb6.1
title: ElecTra code: Full-band electronic transport properties of materials

description: This paper introduces ElecTra, an open-source code which solves the linearized Boltzmann transport equation in the relaxation time approximation for charge carriers in a full-band electronic structure of arbitrary complexity, including their energy, momentum, and band-index dependence. ElecTra stands for ‘ELECtronic TRAnsport’ and computes the electronic and thermoelectric transport coefficients electrical conductivity, Seebeck coefficient, electronic thermal conductivity, and mobility, for semiconductor materials, for both unipolar and bipolar (small bandgap) materials. The code uses computed full-bands and relevant scattering parameters as inputs and considers single crystal materials in 3D and 2D. The present version of the code (v1) considers: i) elastic scattering with acoustic phonons and inelastic scattering with non-polar optical phonons in the deformation potential approximation, ii) inelastic scattering with polar phonons, iii) scattering with ionized dopants, and iv) alloy scattering. The user is given the option of intra- and inter-band scattering considerations. The simulation output also includes relevant relaxation times and mean-free-paths. The transport quantities are computed as a function of Fermi level position, doping density, and temperature. ElecTra can interface with any DFT code which saves the electronic structure in the ‘.bxsf’ format. In this paper ElecTra is validated against ideal electronic transport situations of known analytical solutions, existing codes employing the constant relaxation time approximation, as well as experimentally well-assessed materials such as Si, Ge, SiGe, and GaAs.