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arXiv · 2401.10140

FSSH-2: Fewest Switches Surface Hopping with robust switching probability

Leonardo Araujo·Caroline Lasser·Burkhard Schmidt
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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.

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Leonardo Araujo, Caroline Lasser, Burkhard Schmidt. 2024-01-18. FSSH-2: Fewest Switches Surface Hopping with robust switching probability. https://arxiv.org/abs/2401.10140

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