pyUNIxMD for Zenodo DOI

Version 1.0.0 release with Zenodo DOI

pyUNIxMD v1.0.0

pyUNIxMD program suite for nonadiabatic molecular dynamics simulations based on various mixed quantum-classical approaches such as surface hopping, its variants with exact factorization and coupled-trajectory mixed quantum-classical dynamics. Strong light-molecule interactions in optical cavity can be handled with DFTB+ package with SSR method.