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Nonadiabatic Dynamics Near Metal Surface With Periodic Drivings: A Floquet Surface Hopping Algorithm

01 Mar 2023-
TL;DR: In this article , the authors developed a Floquet surface hopping (FSH) approach to deal with nonadiabatic dynamics of molecules near metal surfaces subjected to time-periodic drivings from strong light-matter interactions.
Abstract: We develop a Floquet surface hopping (FSH) approach to deal with nonadiabatic dynamics of molecules near metal surfaces subjected to time-periodic drivings from strong light-matter interactions. The method is based on a Floquet classical master equation (FCME) derived from a Floquet quantum master equation (FQME), followed by a Wigner transformation to treat nuclear motion classically. We then propose different trajectory surface hopping algorithms to solve the FCME. We find that a Floquet averaged surface hopping with electron density (FaSH-density) algorithm works the best as benchmarked with the FQME, capturing both the fast oscillations due to the driving as well as the correct steady state observables. This method will be very useful to study strong light-matter interactions with a manifold of electronic state.