GTPack: A Mathematica group theory package for application in solid-state physics and photonics

TL;DR

GTPack is a comprehensive Mathematica package that extends standard functionalities with about 200 modules, enabling advanced symmetry-based analyses in solid-state physics and photonics.

Contribution

It introduces a new, extensive group theory package for Mathematica tailored to applications in solid-state physics and photonics, with user-friendly features and detailed documentation.

Findings

Provides a wide range of modules for symmetry analysis

Enables applications like crystal field theory and tight-binding

Accessible and well-documented for researchers

Abstract

We present the Mathematica group theory package GTPack providing about 200 additional modules to the standard Mathematica language. The content ranges from basic group theory and representation theory to more applied methods like crystal field theory, tight-binding and plane-wave approaches capable for symmetry based studies in the fields of solid-state physics and photonics. GTPack is freely available via http://GTPack.org. The package is designed to be easily accessible by providing a complete Mathematica-style documentation, an optional input validation and an error strategy. We illustrate the basic framework of the package and show basic examples to present the functionality. Furthermore, we give a complete list of the implemented commands including references for algorithms within the supplementary material.