Showing papers in "Computer Physics Communications in 2020"

TL;DR: Some interesting new features such as highly improved interoperability with other packages, automatic extraction of the ultraviolet divergent parts of 1-loop integrals, support for amplitudes with Majorana fermions and γ -matrices with explicit Dirac indices are explained in detail.

TL;DR: An analysis of the impact that Abinit has had, through for example the bibliometric indicators of the 2009 publication, and the new capabilities of abinit that have been implemented during the last three years are covered, complementing a recent update of the2009 article published in 2016.

TL;DR: The goal of this paper is to present the current version of FIRE, a program performing reduction of Feynman integrals to master integrals, and to perform reduction with modular arithmetic.

TL;DR: DScribe as discussed by the authors is a software package for machine learning that provides popular feature transformations (descriptors) for atomistic materials simulations, including Coulomb matrix, Ewald sum matrix, sine matrix, many-body tensor representation (MBTR), Atom-centered symmetry function (ACSF), and Smooth Overlap of Atomic Positions (SOAP).

TL;DR: DP-GEN as mentioned in this paper is an open-source software platform that implements the recently proposed "on-the-fly" learning procedure (Zhang et al. 2019) and is capable of generating uniformly accurate deep learning based potential energy models in a way that minimizes human intervention and the computational cost for data generation and model training.

TL;DR: The PyProcar Python package plots the band structure and the Fermi surface as a function of site and/or s,p,d,f - projected wavefunctions obtained for each k -point in the Brillouin zone and band in an electronic structure calculation.

TL;DR: As an application, this work uses FireFly in the context of integration-by-parts reductions and compares runtime and memory consumption to a fully algebraic approach with the program Kira and discusses the involved algorithms and their implementation.

TL;DR: The freud Python package provides the core tools for finding particle neighbors in periodic systems, and offers a uniform API to a wide variety of methods implemented using these tools, enabling analysis of a broader class of data ranging from biomolecular simulations to colloidal experiments.

TL;DR: It is found that the quantum annealer produces an ensemble of different solutions that often generalizes better to unseen data than the single global minimum of an SVM trained on a conventional computer, especially in cases where only limited training data is available.

TL;DR: An overview of the status and recent developments of FeynHiggs is presented, and improvements of the fixed-order and EFT calculation are described, i.e. an implementation of non-degenerate threshold corrections as well as an interpolation for complex parameters.

TL;DR: UKRmol+ is a new implementation of the UK R-matrix electron-molecule scattering code, using quantum chemistry codes such as Molpro to provide target molecular orbitals and the optional use of mixed Gaussian -- B-spline basis functions to represent the continuum.

TL;DR: In this article, the authors present an accurate, efficient and massively parallel finite-element code, DFT-FE, for large-scale ab-initio calculations (reaching ∼ 100, 000 electrons) using Kohn-Sham density functional theory.

TL;DR: Nektar++ as mentioned in this paper is an open-source framework that provides a flexible, highperformance and scalable platform for the development of solvers for partial differential equations using the high-order spectral/h p element method.

TL;DR: The formalism of the linearised muffin-tin orbital (LMTO) method is revisited in detail and developed further by the introduction of short-ranged tight-binding basis functions for full-potential calculations.

TL;DR: The ORB5 code solves the electromagnetic Vlasov-Maxwell system of equations using a PIC scheme and also includes collisions and strong flows and shows good scalability up to thousands of nodes.

TL;DR: This version of KinBot tackles C, H, O and S atom containing species and unimolecular reactions, and automatically characterizes kinetically important stationary points on reactive potential energy surfaces and arranges the results into a form that lends itself easily to master equation calculations.

TL;DR: handyG as mentioned in this paper is a Fortran 90 library for the evaluation of generalised polylogarithms with currently relevant weights, suitable for Monte Carlo integration, and it is implemented in Fortran.

TL;DR: Forcer as discussed by the authors is a Form program for the reduction of four-loop massless propagator-type integrals to master integrals, which is similar to the three-loop Mincer program.

TL;DR: This paper showcases ExaHyPE’s workflow and capabilities through real-world scenarios from the two main application areas: seismology and astrophysics.

TL;DR: SModelS is an automatised tool enabling the fast interpretation of simplified model results from the LHC within any model of new physics respecting a $\mathbb{Z}_2$ symmetry, and the current version allows for a combination of signal regions in efficiency map results whenever a covariance matrix is available from the experiment.

TL;DR: AlterBBN as mentioned in this paper is an open source code for the calculation of the abundance of the elements from Big-Bang nucleosynthesis, which does not rely on any closed external library or program, aims at being user-friendly and allowing easy modifications.

TL;DR: Beam Delivery Simulation (BDSIM) as mentioned in this paper is a program that simulates the passage of particles in a particle accelerator using a suite of standard high energy physics codes (Geant4, ROOT and CLHEP).

TL;DR: A program that can be used to find transformations of Feynman integrals by rationalizing these square roots by a suitable variable change is presented.

TL;DR: A Linux-based command-line toolkit was developed to assist VASP users to perform various types of calculations, such as structure optimization, single point energy, work function, electronic structure simulations, mechanical and optical property calculations.

TL;DR: MercuryDPM as mentioned in this paper is an object-oriented algorithm with an easy-to-use user interface and a flexible core, allowing developers to quickly add new features, such as an advanced contact detection method, which allows for the first time large simulations with wide size distributions; curved (non-triangulated) walls; and multicomponent, spatial and temporal coarse-graining, a novel way to extract continuum fields from discrete particle systems.

TL;DR: The open-source software package NESSi (The Non-Equilibrium Systems Simulation package) is presented which allows to perform many-body dynamics simulations based on Green's functions on the L-shaped Kadanoff–Baym contour.

TL;DR: A Python implementation of an open-source hydraulic fracture propagation simulator based on the implicit level set algorithm originally developed by Peirce & Detournay (2008) to resolve the multi-scale processes governing hydraulic fracture growth accurately, even with relatively coarse meshes is presented.

TL;DR: The HTR solver uses high-order TENO-based spatial discretization on structured grids and efficient time integrators for stiff systems, is highly scalable in GPU-based supercomputers as a result of its implementation in the Regent/Legion stack, and is designed for direct numerical simulations of canonical hypersonic flows at high Reynolds numbers.

TL;DR: RMT is a program which solves the time-dependent Schrodinger equation for general, multielectron atoms, ions and molecules interacting with laser light and can be used to model ionization, recollision, and more generally absorption or scattering processes with a full account of the multIElectron correlation effects in a time- dependent manner.

TL;DR: The fitting procedure can be performed both for a XANES spectrum or for a difference spectrum, thus minimizing the systematic errors of theoretical simulations, and the problem of several local minima is addressed in the framework of direct and indirect approaches.