• Media type: E-Book
  • Title: FSSH-2: Fewest Switches Surface Hopping with robust switching probability
  • Contributor: Araujo, Leonardo [VerfasserIn]; Lasser, Caroline [VerfasserIn]; Schmidt, Burkhard [VerfasserIn]
  • Corporation: Weierstraß-Institut für Angewandte Analysis und Stochastik
  • imprint: Berlin: Weierstraß-Institut für Angewandte Analysis und Stochastik Leibniz-Institut im Forschungsverbund Berlin e.V., 2023
  • Published in: Weierstraß-Institut für Angewandte Analysis und Stochastik: Preprint ; 3071
  • Extent: 1 Online-Ressource (16 Seiten, 208,15 KB); Diagramme
  • Language: English
  • DOI: 10.20347/WIAS.PREPRINT.3071
  • Identifier:
  • Keywords: Forschungsbericht
  • Origination:
  • Footnote: Literaturverzeichnis: Seite 12-14
  • Description: 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.
  • Access State: Open Access