Computer Physics Communications

We provide here the updated versions of OpenMP parallelized FORTRAN 90/95 programs to numerically study the ground states and/or the dynamics of homogeneous or trapped spin-1 or spin-2 Bose-Einstein condensates (BECs) with anisotropic spin-orbit (SO) coupling. The coupled sets of three or five Gross-Pitaevskii (GP) equations, respectively, for a spin-1 or a spin-2 Bose-Einstein condensate (BEC) are solved using a time-splitting Fourier spectral method.

In this work we present FELINE, a C++ solver of the Reynolds equation for treating hydrodynamic lubrication problems. To correctly describe cavitation regions, FELINE implements the inexact Newton iteration (INE) algorithm within a finite element method (FEM) framework. The solver was tested and validated against known cases in literature and industrially relevant cases of dimpled textures. Furthermore, we provide a benchmark for a complex dimpled texture case to evaluate the performance and robustness of the implementation. FELINE performs very fast when compared with existing implementations and shows a great degree of stability, while providing physically correct solutions thanks to the INE algorithm.

The PUMAS library is a transport engine for muon and tau leptons in matter. It can operate with a configurable level of details, from a fast deterministic CSDA mode to a detailed Monte Carlo simulation. A peculiarity of PUMAS is that it is revertible, i.e. it can run in forward or in backward mode. Thus, the PUMAS library is particularly well suited for muography applications. In the present document, we provide a detailed description of PUMAS, of its physics and of its implementation.

TeNeS (Tensor Network Solver) [1], [2] is a free/libre open-source software program package for calculating two-dimensional many-body quantum states based on the tensor network method and the corner transfer matrix renormalization group (CTMRG) method. This package calculates ground-state wavefunctions for user-defined Hamiltonians and evaluates user-defined physical quantities such as magnetization and correlation functions. For certain predefined models and lattices, there is a tool that makes it easy to generate input files. TeNeS uses an OpenMP/MPI hybrid parallelized tensor operation library and thus can perform large-scale calculations using massively parallel machines.

Diffusion charging of ultrafine aerosol particles is widely used in various fields and understanding the multi-physical phenomena during the charging processes is critical to the optimization of chargers and prediction of particle evolution in particulate systems. In this work, a numerical algorithm of unipolar aerosol diffusion charging is coupled with corona discharge, a combination of electric field, current continuity and heat transfer, and fluid flow enabling the modelling of multi-physics in direct charging processes. The governing equations are discretized based on the finite volume schemes. Methods of numerically calculating the ion-particle attachment coefficients are proposed and a class named niMixedFvPatchField describing the boundary condition of ion injection on the anode is defined on the basis of OpenFOAM libraries. Iteratively strategies are applied to uncouple the governing equations and the PISO (Pressure Implicit with Splitting of Operators) algorithm is used to solve the aerosol flow equations. A new solver labelled as coronaChargingFoam in the OpenFOAM framework is developed to implement the numerical algorithm and it is further validated by comparing four test cases: Laplacian electric field, electric field-charge coupling effect, ion-particle attachment coefficients, and charging efficiencies. Acceptable agreement level in all these comparisons verifies the fidelity of the solver implementation.

We propose a method and codes for fast computation of complex dispersion relations in three-dimensional photonic crystals (PCs) with rectangular geometry. The main idea of the method is to convert the eigenproblem to a nonlinear equation equivalent to the zero-determinant condition. This equation is then solved iteratively either by fixed-point iteration or by rational approximation method. Additional mathematical elements include fast-converging continued-fraction expansion to compute the interaction tensor (appearing in the above nonlinear equation) and efficient accounting for the rectangular geometry in matrix-vector multiplications, which are involved in computing the continued fraction coefficients. The method allows one to perform realistic three-dimensional computations on a typical laptop computer, including finding the Bloch wave vector in the band gaps and in evanescent mode bands. This paper is focused on the method and includes its detailed explanation and illustration with examples. The associated computational package contains a detailed user guide and a set of further demonstrations, which can be run with the help of provided scripts.

The permutationally invariant combined hyperbolic inverse power representation (CHIPR) polynomial expansion in terms of hyperbolic secant basis proves to be an efficient model in describing the multi state coupled potential energy surface (MSCPES) and this fact was tested on the O_2H^+ triatomic ion and its diatomic sub units upon dissociation with an unmatchable accuracy of fitting in comparison with the previous works (below 1 cm^-1 in the case of diatomic function and below 300 cm^-1 in the case of triatomic function). In general, this model is capable of modeling A_3 (H_3, O_3 etc.) and ABC (OCS, HCO^+ etc.) triatomic system in addition to the A_2B (O_2H^+) system. This paper presents a Mathematica notebook (M-CHIPR.nb file) to perform the fitting of di and triatomic potentials in a user friendly manner with proper explanations written along side wherever required in the .nb file supplied. The advantage of this code is that the computing clusters are not required to use it and can be run in normal pc with good processor and memory, apart from its numerical accuracy and the system independent consistency over the similar programs written in other languages.

The atoms in disordered structures such as liquids and glasses are arranged in a complex manner. Their atomic arrangements are often studied using the Voronoi tessellation method. This method divides the space containing atoms into regions called Voronoi polyhedra. Each polyhedron contains one atom. From the structure of the polyhedron, we can know the bond network, or the topology, of the cluster composed of the atoms in the polyhedron and its neighbors. Thus, the topological order can be characterized by identifying the most dominant Voronoi polyhedron. For this purpose, the Voronoi index has long been used. However, it does not specify how polygons are arranged in the polyhedron. Therefore, polyhedra with different graph structures can have the same index. This problem can lead to failure in characterizing the topological order. In addition, the Voronoi index does not tell anything about the chemical arrangement, namely how different types of atoms are arranged in the cluster. To characterize both of the topological and chemical order of disordered structures, a polyhedron-naming system called the polyhedron code has been developed and implemented in the Vorotis software. This paper presents the essential features of Vorotis.

Isoconversional computations are widely-used methods to determine activation energies for thermally stimulated processes. pICNIK (python Isoconversional Computations for Non-Isothermal Kinetics) is an open-source module designed with the purpose of being a seed to a complete Python package to facilitate kinetic computations. It is object oriented with two classes: DataExtraction and ActivationEnergy. Five isoconversional methods were implemented: Friedmann's method, the Kissinger-Akahira-Sunose method, Ozawa-Flynn-Wall method, Vyazovkin and advanced Vyazovkin. This module allows to compute the activation energy from thermogravimetric data in minutes and the results can be exported as spreadsheet format or comma separated values files instead of traditional tedious and time consuming data processing. The module was validated with simulated data and two study cases: vaporization of n-decane and the thermal degradation of polypropylene.

In the past decade IceCube's observations have revealed a flux of astrophysical neutrinos extending to 10^7 GeV. The forthcoming generation of neutrino observatories promises to grant further insight into the high-energy neutrino sky, with sensitivity reaching energies up to 10^12 GeV. At such high energies, a new set of effects becomes relevant, which was not accounted for in the last generation of neutrino propagation software. Thus, it is important to develop new simulations which efficiently and accurately model lepton behavior at this scale. We present TauRunner, a Python-based package that propagates neutral and charged leptons. TauRunner supports propagation between 10 GeV and 10^12 GeV. The package accounts for all relevant secondary neutrinos produced in charged-current tau neutrino interactions. Additionally, tau energy losses of taus produced in neutrino interactions are taken into account, and treated stochastically. Finally, TauRunner is broadly adaptable to divers experimental setups, allowing for user-specified trajectories and propagation media, neutrino cross sections, and initial spectra.