Software

AMS/DFTB: Spin-Orbit Coupling in SCC-DFTB/GFN-xTB (Commercial code)

• Software for Chemistry & Materials B.V. (SCM)
• Relevant publication: W. Li, P. Philipsen, T. Brumme, T. Heine. arXiv preprint (2025)

Dftb2pi: A DFTB+ patch to compute generalized momentum operator for optical selection rules and exciton g-factor (Open source soon)

• DFTB+

twistHS: A Python-based solution for generating twisted heterostructures.

• Download
• Relevant publication: W. Li, T. Brumme, T. Heine. npj 2D Mater Appl 8, 43 (2024)