WIAS Preprint No. 3071, (2023)

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


Authors

  • Araujo, Leonardo
  • Lasser, Caroline
  • Schmidt, Burkhard
    ORCID: 0000-0002-9658-499X

2020 Mathematics Subject Classification

  • 81-04 81-10 81P20 81S22 81V55

2010 Physics and Astronomy Classification Scheme

  • 02.60.Lj, 02.70.Ns, 03.65.-w, 31.15.at, 31.15.B-, 31.15.xv

Keywords

  • Numerical quantum-classical dynamics, nonadiabatic transitions, local diabatization, surface hopping trajectories, time discretization

DOI

10.20347/WIAS.PREPRINT.3071

Abstract

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.

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