GTPack

GTPack is a freely available Mathematica group theory package containing more than 200 modules developed for applications in solid state physics and photonics. The package is designed to be user friendly by providing a complete Mathematica-style documentation, an optional input validation and an error strategy.

GTPack aims to build a bridge between computational algebra, university education and modern research in solid state physics and photonics. The package provides more than 200 additional commands to the standard Mathematica language. The outline covers basic functionality, like abstract group and representation theory, crystal and molecular structure tools and applications, e.g., electronic structure tools in the framework of crystal field theory or tight-binding.

GTPack allows for setting up and retrieving crystal and electronic structure databases (e.g. tight binding or crystal field parameters). Additionally, there is an ongoing effort to implement interfaces to investigate the output of standard software like ABINIT or VASP or the photonic band structure code MPB.

As an academic project, GTPack is designed for academic purposes and is free to use for anyone with an academic affiliation. By using GTPack users are obliged to properly cite GTPack (for more details see Cite GTPack).

The application of GTPack is described with the book, Group Theory in Solid State Physics and Photonics: Problem Solving with Mathematica.

More information on GTPack, including a complete command reference, can be found within our open access publication GTPack: A Mathematica group theory package for application in solid-state physics and photonics.