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• W2999761656 abstract "We investigate two well-known approaches for extending the fewest switches surface hopping (FSSH) algorithm to periodic time-dependent couplings. The first formalism acts as if the instantaneous adiabatic electronic states were standard adiabatic states, which just happen to evolve in time. The second formalism replaces the role of the usual adiabatic states by the time-independent adiabatic Floquet states. For a set of modified Tully model problems, the Floquet FSSH (F-FSSH) formalism gives a better estimate for both transmission and reflection probabilities than the instantaneous adiabatic FSSH (IA-FSSH) formalism, especially for slow nuclear velocities. More importantly, only F-FSSH predicts the correct final scattering momentum. Finally, in order to use Floquet theory accurately, we find that it is crucial to account for the interference between wavepackets on different Floquet states. Our results should be of interest to all those interested in laser-induced molecular dynamics." @default.
• W2999761656 created "2020-01-23" @default.
• W2999761656 creator A5011002762 @default.
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• W2999761656 creator A5055431348 @default.
• W2999761656 date "2020-01-17" @default.
• W2999761656 modified "2023-10-16" @default.
• W2999761656 title "Nonadiabatic Dynamics in a Laser Field: Using Floquet Fewest Switches Surface Hopping To Calculate Electronic Populations for Slow Nuclear Velocities" @default.
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• W2999761656 doi "https://doi.org/10.1021/acs.jctc.9b00950" @default.
• W2999761656 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31951404" @default.
• W2999761656 hasPublicationYear "2020" @default.
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