Nonadiabatic Molecular Dynamics for Thousand Atom Systems: A Tight-Binding Approach toward PYXAID
Pal, Sougata, Trivedi, Dhara J., Akimov, Alexey V., Aradi, Bálint, Frauenheim, Thomas, Prezhdo, Oleg V.Language:
english
Journal:
Journal of Chemical Theory and Computation
DOI:
10.1021/acs.jctc.5b01231
Date:
March, 2016
File:
PDF, 2.89 MB
english, 2016