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• W1565409402 abstract "Global flux surface hopping (GFSH) generalizes fewest switches surface hopping (FSSH)—one of the most popular approaches to nonadiabatic molecular dynamics—for processes exhibiting superexchange. We show that GFSH satisfies detailed balance and leads to thermodynamic equilibrium with accuracy similar to FSSH. This feature is particularly important when studying electron-vibrational relaxation and phonon-assisted transport. By studying the dynamics in a three-level quantum system coupled to a classical atom in contact with a classical bath, we demonstrate that both FSSH and GFSH achieve the Boltzmann state populations. Thermal equilibrium is attained significantly faster with GFSH, since it accurately represents the superexchange process. GFSH converges closer to the Boltzmann averages than FSSH and exhibits significantly smaller statistical errors." @default.
• W1565409402 created "2016-06-24" @default.
• W1565409402 creator A5042929513 @default.
• W1565409402 creator A5061633372 @default.
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• W1565409402 date "2015-06-08" @default.
• W1565409402 modified "2023-10-17" @default.
• W1565409402 title "Mixed quantum-classical equilibrium in global flux surface hopping" @default.
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• W1565409402 doi "https://doi.org/10.1063/1.4922162" @default.
• W1565409402 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26071696" @default.
• W1565409402 hasPublicationYear "2015" @default.
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