Computer Physics Communications

We present the Tucker tensor DFT (TTDFT) code which uses a tensor-structured algorithm with graphic processing unit (GPU) acceleration for conducting ground-state DFT calculations on large-scale systems. The Tucker tensor DFT algorithm uses a localized Tucker tensor basis computed from an additive separable approximation to the Kohn-Sham Hamiltonian. The discrete Kohn-Sham problem is solved using Chebyshev filtered subspace iteration method that relies on matrix-matrix multiplications of a sparse symmetric Hamiltonian matrix and a dense wavefunction matrix, expressed in the localized Tucker tensor basis. These matrix-matrix multiplication operations, which constitute the most computationally intensive step of the solution procedure, are GPU accelerated providing ∼8-fold GPU-CPU speedup for these operations on the largest systems studied. The computational performance of the TTDFT code is presented using benchmark studies on aluminum nano-particles and silicon quantum dots with system sizes ranging up to ∼7,000 atoms.

The manipulation of the quantum states of light in linear optical systems has multiple applications in quantum optics and quantum computation. The package QOptCraft gives a collection of methods to solve some of the most usual problems when designing quantum experiments with linear interferometers. The methods include functions that compute the quantum evolution matrix for n photons from the classical description of the system and inverse methods that, for any desired quantum evolution, will either give the complete description of the experimental system that realizes that unitary evolution or, when this is impossible, the complete description of the linear system which approximates the desired unitary with a locally minimal error. The functions in the package include implementations of different known decompositions that translate the classical scattering matrix of a linear system into a list of beam splitters and phase shifters and methods to compute the effective Hamiltonian that describes the quantum evolution of states with n photons. The package is completed with routines for useful tasks like generating random linear optical systems, computing matrix logarithms, and quantum state entanglement measurement via metrics such as the Schmidt rank. The routines are chosen to avoid usual numerical problems when dealing with the unitary matrices that appear in the description of linear systems.

We present an algorithm for simulating reverse Monte Carlo decays given an existing forward Monte Carlo decay engine. This algorithm is implemented in the Alouette library, a TAUOLA thin wrapper for simulating decays of τ-leptons. We provide a detailed description of Alouette, as well as validation results.

We present a computational and theoretical framework for solving the Schrödinger equation (SE) for the two–center Coulomb problem in prolate spheroidal coordinates when the energy of the SE is positive. A general and robust computer code has been produced that calculates the separation constants, spheroidal harmonic expansion coefficients, regular quasi–radial two–center Coulomb wave functions, and two–center Coulomb phase shifts. These quantities can be calculated over a range of internuclear separations, angular momentum projections, and continuum electron momenta. A representative set of results are presented and compared with previous calculations, excellent agreement is found in many cases while significant disagreements are found in others.

We develop and release a photonic band dispersion solver based on the coupled dipole method called CDPDS, which aims to provide an analytical computation of bulk and boundary dispersions and topological phases of a one-dimensional and two-dimensional photonic crystal consisting of an array of particles. The main advantages of CDPDS include (i) a wide coverage of computation that spans the bulk dispersion of a unit cell, boundary dispersion of a supercell comprising one or two types of photonic crystals, and topological phases, (ii) the inclusion of a straightforward graphical user interface that facilitates high accessibility to users who have no expertise in computer programming, and (iii) the addition of built-in options that are useful in examining the photonic dispersions of several widely used systems. The basic principle and computational method incorporated into CDPDS and its performance verification using two distinct photonic crystals are presented in this article. The results indicate that CDPDS will serve as helpful and accessible guidance for computing photonic band dispersions in the fields of conventional and topological photonics.

We present PyOECP, a Python-based flexible open-source software for estimating and modeling the complex permittivity obtained from the open-ended coaxial probe (OECP) technique. The transformation of the measured reflection coefficient to complex permittivity is performed based on three different methods. The software library contains the dielectric spectra of common reference liquids, which can be used to transform the reflection coefficient into the dielectric spectra. Several Python routines that are commonly employed (e.g., SciPy and NumPy) in the field of science and engineering are required only so that the users can alter the software structure depending on their needs. The modeling algorithm exploits the Markov Chain Monte Carlo method for the data regression. The discrete relaxation models can be built by a proper combination of well-known relaxation models. In addition to these models, electrode polarization, a typical measurement artifact for interpreting dielectric spectra, can be incorporated into the modeling algorithm. A continuous relaxation model, which solves the Fredholm integral equation of the first kind (a mathematically ill-posed problem), is also included. This open-source software enables users to freely adjust the physical parameters to obtain physical insight into their materials under test and will be consistently updated for more accurate measurement and interpretation of dielectric spectra in an automated manner. This work describes the theoretical and mathematical background of the software, lays out the workflow, and validates the software functionality based on both synthetic and empirical data included in the software.

The event generator BEEC (Yang et al. (2013) [11]) was devoted to the simulation of heavy quarkonium production at an unpolarized electron-positron collider. We upgraded it here by adding the generation of quarkonium with polarized electron and positron beams. In addition, the production of color-singlet 2S-wave states were included. Several future electron-positron colliders with high luminosity have been under discussion in the past decade. Especially, their possibility of producing polarized beams is important for providing more insights into the underlying physics. This upgraded version offers a useful tool for the feasibility study on quarkonium from the experimental side.

GenASiS Basics provides modern Fortran classes furnishing extensible object-oriented utilitarian functionality for large-scale physics simulations on distributed memory supercomputers. This functionality includes physical units and constants; display to the screen or standard output device; message passing; I/O to disk; and runtime parameter management and usage statistics. This revision—Version 4 of Basics—includes a name change and additions to functionality, including the facilitation of direct communication between GPUs.

We present BTE-Barna (Boltzmann Transport Equation - Beyond the RTA for NAnosystems), a software package that extends the Monte Carlo (MC) module of the almaBTE solver of the Peierls-Boltzmann transport equation for phonons (PBTE) to work with nanosystems based on 2D materials with complex geometries. To properly capture how the phonon occupations evolve in momentum space as a result of scattering, we have supplemented the relaxation-time approximation with an implementation of the propagator for the full linearized version of the PBTE. The code can now find solutions for finite and extended devices under the effect of a thermal gradient, with isothermal reservoirs or with an arbitrary initial temperature distribution in space and time, writing out the temperature and heat flux distributions as well as their spectral decompositions. Besides the full deviational MC solver, a number of useful approximations for highly symmetric devices are also included.

Elasticity is one of the most fundamental mechanical properties of solid. In high-throughput design of advanced materials, there is an imperative demand for the capability to quickly calculate and screen a massive pool of candidate structures. A fully automatized pipeline with minimal human intervention is the key to provide high efficiency to achieve the goal. Here, we introduce a tool-kit MyElas that aims to address this problem by forging all pre-processing, elastic constant and other related property calculations, and post-processing into an integrated framework that automatically performs the assigned tasks to drive data flowing through parallelized pipelines from input to output. The core of MyElas is to calculate the second and third order elastic constants of a solid with the energy-strain method from first-principles. MyElas can auto-analyze the elastic constants, to derive other related physical quantities. Furthermore, the tool-kit also integrates a visualization function, which can, for example, plot the spatial anisotropy of elastic modulus and sound velocity of monocrystalline. The validity and efficiency of the toolkit are tested and bench-marked on several typical systems.