FSSH-2: Fewest Switches Surface Hopping with robust switching probability
Computational Physics
2024-01-19 v1
Abstract
This study introduces the FSSH-2 scheme, a redefined and numerically stable adiabatic Fewest Switches Surface Hopping (FSSH) method for mixed quantum-classical dynamics. 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.
Cite
@article{arxiv.2401.10140,
title = {FSSH-2: Fewest Switches Surface Hopping with robust switching probability},
author = {Leonardo Araujo and Caroline Lasser and Burkhard Schmidt},
journal= {arXiv preprint arXiv:2401.10140},
year = {2024}
}