We strongly condemn Russia's aggressive attack on Ukraine for which there is no rational justification. We stand firmly with the Ukrainian people.
L. Araujo, C. Lasser, and B. Schmidt
This study introduces the FSSH-2 scheme, a redefined and numerically stable adiabatic Fewest Switches Surface Hopping (FSSH) method. It reformulates the standard FSSH hopping probability without non-adiabatic coupling vectors and allows for numerical time integration with larger step sizes. The advantages of FSSH-2 are demonstrated by numerical experiments for five different model systems in one and two spatial dimensions with up to three electronic states.
J. Chem. Theo. Comp. 20 (9), 3413-3419 (2024)
DOI:10.1021/acs.jctc.4c00089
Data available at 10.5281/zenodo.10497421