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arXiv · 2309.12905

Nonadiabatic dynamics near metal surfaces with periodic drivings: A generalized surface hopping in Floquet representation

Yu Wang·Vahid Mosallanejad·Wei Liu·Wenjie Dou
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Abstract

With light-matter interaction extending into strong regime, as well as rapid development of laser technology, systems subjecting to a time-periodic perturbation are attracted broad attention. Floquet theorem and Floquet time-independent Hamiltonian are powerful theoretical framework to investigate the systems subjecting to time-periodic drivings. In this study, we extend the previous generalized SH algorithm near metal surface (J. Chem. Theory Comput. 2017, 13, 6, 2430-2439) to the Floquet space, and hence, we develop a generalized Floquet representation based surface hopping (FR-SH) algorithm. Here, we consider open quantum system with fast drivings. We expect that the present algorithm will be useful for understanding the chemical processes of molecules under time-periodic drivings near the metal surface.

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Yu Wang, Vahid Mosallanejad, Wei Liu, Wenjie Dou. 2023-09-22. Nonadiabatic dynamics near metal surfaces with periodic drivings: A generalized surface hopping in Floquet representation. https://arxiv.org/abs/2309.12905

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