Computer Physics Communications

We present version 2.1 of the High Energy Jets (HEJ) event generator for hadron colliders. HEJ is a Monte Carlo generator for processes at high energies with multiple well-separated jets in the final state. To achieve accurate predictions, conventional fixed-order perturbative QCD is supplemented with an all-order resummation of large high-energy logarithms. The new version 2.1 now supports processes with final-state leptons originating from a charged or neutral vector boson together with multiple jets, in addition to processes available in earlier versions. Furthermore, the all-order resummation is extended to include an additional gauge-invariant class of subdominant logarithmic corrections. HEJ 2.1 can be obtained from https://hej.hepforge.org.

The High-Entropy Alloys Predicting Software (HEAPS) (available for download at www.rpm.usm.cl) is a user-friendly and free tool conceived to explore and design high-entropy alloys through the calculation of several physical and semi-empirical parameters and the evaluation of multiple criteria addressing the prediction of their phase formation and mechanical properties. Thus, the software allows the evaluation of individual alloys and series of alloys according to certain user-defined composition rules. Additionally, HEAPS allows screening among thousands of alloys, aiming for particular microstructures or phases, based on the simultaneous evaluation of the several parameters and criteria included. This article presents a brief description of the parameters and criteria included in the current version of HEAPS, the algorithm, and the different functions involved in it. Lastly, two use cases are presented: i) using the Single Calculation mode to evaluate the performance of the criteria regarding the formation of the Laves phase in two high-entropy alloys and contrasting it with experimental data, and ii) using the Explorer mode, to screen and design ductile and light-weight single-phase refractory high-entropy alloys.

A new module, RDENSITY, of the GRASP2018 package [1] is presented for evaluating the radial electron density function of an atomic state described by a multiconfiguration Dirac-Hartree-Fock or configuration interaction wave function in the fully relativistic scheme. The present module is the relativistic version of DENSITY [2] that was developed for the ATSP2K package [3]. The calculation of the spin-angular factors entering in the expression of the expectation value of the density operator is performed using the angular momentum theory in orbital, spin, and quasispin spaces, adopting a generalized graphical technique [4]. The natural orbitals (NOs) are evaluated from the diagonalization of the density matrix, taking advantage of its κ-block structure. The features of the code are discussed in detail, focusing on the advantages and properties of the NOs and on the electron radial density picture as a mean for investigating electron correlation and relativistic effects.

Electric charging is one of the essential aerosol dynamic mechanisms and is harnessed for detection, capture and control of ultrafine aerosol particles in a range of devices. For simplicity, charging and transport mechanisms are commonly modelled with zero spatial dimensions (0-D) and averaged properties such as mean charge or mean particle diameter. These models often neglect localised effects of the flow distribution, diffusion, discrete charge states, and particle polydispersity, often proving inadequate to explain experimental data. This work aims to provide an open-source three-dimensional (3-D) aerosol charging and transport model including bipolar and unipolar diffusion charging, and photoelectric charging algorithms for use in detailed design and analyses of aerosol systems. The computational model consists of more than 200 particle transport equations for discrete charge states and polydisperse sizes coupled with ion conservation equations in the framework of OpenFOAM, an open-source computational fluid dynamics platform. Three test cases are introduced to verify implementation of three charging models by comparison with published literature: bipolar and unipolar diffusion charging, and photoelectric charging. Tutorial cases, which model three distinct aerosol sensors, are described and demonstrate the capabilities of the 3-D aerosol charging and transport models within the predetermined flow field. The aerosolChargingFoam code is available at https://openaerosol.sourceforge.io for widespread use and can be further modified under the GNU general public licence.

The gVOF package implements several accurate and efficient geometric volume of fluid (VOF) methods on arbitrary grids, either structured or unstructured with convex or non-convex cells, based on multidimensional unsplit advection and piecewise linear interface calculation (PLIC) schemes, with the purpose of facilitating and extending the use of advanced unsplit geometric VOF methods in new or existing computational fluid dynamics codes. The package includes a complete and self-contained set of routines for VOF initialization, interface reconstruction and fluid advection, and uses as external libraries a set of publicly available in-house tools to perform several analytical and geometrical operations. These operations may involve handling of high-complex non-convex flux polyhedra, even with self-intersecting faces, which are robustly and efficiently treated in this work without the need of costly techniques based on convex decomposition. Results for the accuracy, computational efficiency, and volume (local and global) conservation properties of different combinations of the implemented advection and reconstruction methods are presented for several numerical tests on structured and unstructured grids. An extensive comparison with results obtained by other authors using advanced geometric VOF methods shows the outstanding performance of the gVOF package in terms of efficiency and accuracy. To demonstrate the performance of the package in solving complex two-phase flow problems, the implemented methods are combined with an existing in-house code to simulate the impact of a water drop on a free surface.

Ultra-peripheral collisions (UPCs) of heavy ions can be used as a clean environment to study two-photon induced interactions such as dilepton pair photoproduction. Recently, precise data on lepton pair production in UPCs were obtained by the ATLAS experiment at the LHC where significant deviations, of up to 20%, from available theoretical predictions were observed. In this work, we present a Monte Carlo event generator, Upcgen, that implements a refined treatment of the photon flux allowing us to improve the agreement with ATLAS data at large dilepton rapidities. Besides, the new generator offers a possibility to study photon polarization effects and set arbitrary values of the lepton anomalous magnetic moment that can be used in the future studies of tau g - 2 via ditau production measurements in UPCs.

In this paper we present a new release of the FIESTA program (Feynman Integral Evaluation by a Sector decomposiTion Approach). FIESTA5 is performance-oriented — we implemented improvements of various kinds in order to make Feynman integral evaluation faster. We plugged in two new integrators, the Quasi Monte Carlo and Tensor Train. At the same time the old code of FIESTA4 was upgraded to the C++17 standard and mostly rewritten without self-made structures such as hash tables. There are also several essential improvements which are most relevant for complex integrations — the new release is capable of producing results where previously impossible.

The knowledge of the local electronic structure of heterogeneous solid materials is crucial for understanding their electronic, magnetic, transport, optical, and other properties. VASP, one of the mostly used packages for density-functional calculations, provides local electronic structure either by projecting the electronic wave functions on atomic spheres, or as a band-decomposed partial charge density. Here, we present a simple tool which takes the partial charge density and the energy eigenvalues calculated by VASP as input and constructs local charge and spin densities. The new data provides a much better spatial understanding than the projection on the atomic spheres. It can be visualized directly in the real space e.g. with Vesta, or averaged along planes spanned by two of the lattice vectors of the periodic unit cell. The plane-averaged local (spin) density of states can be easily plotted e.g. as color-coded data using almost any plotting program. DensityTool can be applied to visualize and understand the local electronic structure of any system calculated with VASP. We expect it to be useful especially for researchers concerned with inhomogeneous systems, such as interfaces, defects, surfaces, adsorbed molecules, or hybrid inorganic-organic composites.

This is the third (and the last) code in a collection of three programs [Sokolovski et al. (2011), Akhmatskaya et al. (2014)] dedicated to the analysis of numerical data, obtained in an accurate simulation of an atom-diatom chemical reaction. Our purpose is to provide a detailed description of a FORTRAN code for complex angular momentum (CAM) analysis of the resonance effects in reactive angular scattering [for CAM analysis of integral reactive cross sections see [Akhmatskaya et al. (2014)]. The code evaluates the contributions of a Regge trajectory (or trajectories) to a differential cross section in a specified range of energies. The contribution is computed with the help of the methods described in [Dobbyn et al. (1999), Sokolovski and Msezane (2004), Sokolovski et al. (2007)]. Regge pole positions and residues are obtained by analytically continuing S-matrix element, calculated numerically for the physical integer values of the total angular momentum, into the complex angular momentum plane using the PADE_II program [Sokolovski et al. (2011)]. The code represents a reactive scattering amplitude as a sum of the components corresponding to a rapid “direct” exchange of the atom, and the various scenarios in which the reactants form long-lived intermediate complexes, able to complete several rotations before breaking up into products. The package has been successfully tested on the representative models, as well as the F + H2→ HF+H benchmark reaction. Several detailed examples are given in the text.

The use of adaptive spatial resolution to simulate flows of practical interest using Smoothed Particle Hydrodynamics (SPH) is of considerable importance. Recently, Muta and Ramachandran [1] have proposed an efficient adaptive SPH method which is capable of handling large changes in particle resolution. This allows the authors to simulate problems with much fewer particles than was possible earlier. The method was not demonstrated or tested with moving bodies or multiple bodies. In addition, the original method employed a large number of background particles to determine the spatial resolution of the fluid particles. In the present work we establish the formulation's effectiveness for simulating flow around stationary and moving geometries. We eliminate the need for the background particles in order to specify the geometry-based or solution-based adaptivity and we discuss the algorithms employed in detail. We consider a variety of benchmark problems, including the flow past two stationary cylinders, flow past different NACA airfoils at a range of Reynolds numbers, a moving square at various Reynolds numbers, and the flow past an oscillating cylinder. We also demonstrate different types of motions using single and multiple bodies. The source code is made available under an open source license, and our results are reproducible.