FSSH-2: Fewest Switches Surface Hopping with Robust Switching Probability

Leonardo Araujo; Caroline Lasser; Burkhard Schmidt

doi:10.1021/acs.jctc.4c00089

FSSH-2: Fewest Switches Surface Hopping with Robust Switching Probability

Leonardo Araujo
, Caroline Lasser
, Burkhard Schmidt

Associate Professorship of Numerics for Partial Differential Equations

Technical University of Munich
Weierstrass Institute for Applied Analysis and Stochastics

Research output: Contribution to journal › Article › peer-review

10 Scopus citations

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 using nonadiabatic 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.

Original language	English
Pages (from-to)	3413-3419
Number of pages	7
Journal	Journal of Chemical Theory and Computation
Volume	20
Issue number	9
DOIs	https://doi.org/10.1021/acs.jctc.4c00089
State	Published - 14 May 2024

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10.1021/acs.jctc.4c00089

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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 using nonadiabatic 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.",

author = "Leonardo Araujo and Caroline Lasser and Burkhard Schmidt",

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AB - 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 using nonadiabatic 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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JF - Journal of Chemical Theory and Computation

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FSSH-2: Fewest Switches Surface Hopping with Robust Switching Probability

Abstract

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