Exact Factorization (XF) and trajectory surface hopping methods assessment

This repository contains the scripts and some results of assessment of NA-MD dynamics with a number of exact factorization (XF) based dynamics as well as with more traditional trajectory surface hopping and Ehrenfest methods. The repository also contains the results of fully quantum calculations used as the reference to assess the mixed quantum-classical methods.

What's Changed

• Upload the data by @DaehoHan in #1

New Contributors

• @DaehoHan made their first contribution in #1

Full Changelog: https://github.com/AkimovLab/Project_XF_methods_assessment/commits/v1.0.0