GTPack is a free Mathematica group theory package containing more than 200 additional group theory modules for the Mathematica language. GTPack builds a bridge between computational algebra, university education and modern research, with wide-ranging applications in condensed matter and solid-state physics, photonics, and quantum chemistry (Latest version: GTPack 1.2 (June 2020)).

Basic functionality: install point and space groups; calculate multiplication tables, classes, cosets, character tables, representation matrices, projection operators, Clebsch-Gordan coefficients, etc.

Structure: store, manipulate and generate structures of crystals and molecules; import/export to/from standard formats such as cif, POSCAR, etc.

Applications: construct Hamiltonians based on tight-binding, plane-wave expansion, crystal field theory; construct master equation for photonic crystals; calculate phonons based on harmonic approximation; analyze symmetry of electronic, photonic, phononic states; etc.

Usage examples

Submitted November 4, 2020 physics group-theory photonics condensed matter quantum chemistry published


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.

Submitted November 25, 2018 physics group-theory photonics superseded