Related papers: GTPack: A Mathematica group theory package for app…
Group Theory has become an invaluable tool in the physics community. Despite numerous introductory books, the subject remains challenging for beginners. Mathematica has emerged as a popular tool for research and education, offering various…
GroupMath is a Mathematica package which performs several calculations related to semi-simple Lie algebras and the permutation groups, both of which are important in particle physics as well as in other areas of research.
Group theory (GT) provides a rigorous framework for studying symmetries in various disciplines in physics ranging from quantum field theories and the standard model to fluid mechanics and chaos theory. To date, the application of such a…
CP2K is a versatile open-source software package for simulations across a wide range of atomistic systems, from isolated molecules in the gas phase to low-dimensional functional materials and interfaces, as well as highly symmetric…
QMCPACK is an open source quantum Monte Carlo package for ab-initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum…
Group theory is used in many textbooks of contemporary physics. However, electromagnetic community often considers group theory as an "exotic" tool. Graduate and postgraduate textbooks on electromagnetics and electrodynamics usually do not…
This article is intended to an introductory lecture in material physics, in which the modern computational group theory and the electronic structure calculation are in collaboration. The effort of mathematicians in field of the group…
The calculation of (co)irreducible representations of energy bands at high-symmetry points (HSPs) is essential for high-throughput research on topological materials based on symmetry-indicators or topological quantum chemistry. However,…
We present a Mathematica program package MagneticTB, which can generate the tight-binding model for arbitrary magnetic space group. The only input parameters in MagneticTB are the (magnetic) space group number and the orbital information in…
In this work, we present a software package in Python for high-throughput first-principles calculations of thermodynamic properties at finite temperatures, which we refer to as DFTTK (Density Functional Theory Tool Kit). DFTTK is based on…
This paper introduces \texttt{infotheory}: a package written in C++ and usable from Python and C++, for multivariate information theoretic analyses of discrete and continuous data. This package allows the user to study the relationship…
The QMol-grid package provides a suite of routines for performing quantum-mechanical simulations in atomic and molecular systems, currently implemented in one spatial dimension. It supports ground- and excited-state calculations for the…
Few, if any, applications of quantum technology are as widely known as the quantum simulation of quantum matter. Consequently, many interesting questions have been sparked at the intersection of condensed matter, quantum chemistry, and…
This article introduces the Mathematica package \emph{HEPMath} which provides a number of utilities and algorithms for High Energy Physics computations in Mathematica. Its functionality is similar to packages like FormCalc or FeynCalc, but…
Requirements are formulated for a reaction kinetics package to be useful for an as wide as possible circle of users and illustrated with examples using ReactionKinetics, a Mathematica based package.
Group field theories are a generalization of matrix models which provide both a second quantized reformulation of loop quantum gravity as well as generating functions for spin foam models. While states in canonical loop quantum gravity, in…
We introduce the framework of general probabilistic theories (GPTs for short). GPTs are a class of operational theories that generalize both finite-dimensional classical and quantum theory, but they also include other, more exotic theories,…
An early-stage version of simulation package is developed for electronic structure calculation and dynamics of atom process in large-scale systems, particularly, nm-scale or 10nm-scale systems. We adopted the Extensible Markup Language…
Symmetry packaging is the phenomenon whereby, upon particle creation, all the internal quantum numbers (IQNs) become locked into a single irreducible representation (irrep) block of the gauge group, as required by locality and gauge…
In the present paper by using Mathematica system a symbolic programming method for generation of the expressions of the expansion terms of atomic stationary perturbation theory (PT) is presented. For this purpose, the package named as…