In the previous study Wang and Dou [J. Chem. Phys. 158, 224109 (2023)], we have derived a Floquet classical master equation (FCME) to treat nonadiabatic dynamics near metal surfaces under Floquet engineering. We have also proposed a trajectory surface hopping algorithm to solve the FCME. In this study, we map the FCME into a Floquet Fokker–Planck equation in the limit of fast Floquet driving and fast electron motion as compared to nuclear motion. The Fokker–Planck equation is then being solved using Langevin dynamics with explicit friction and random force from the nonadiabatic effects of hybridized electrons and Floquet states. We benchmark the Floquet electronic friction dynamics against Floquet quantum master equation and Floquet surface hopping. We find that Floquet driving results in a violation of the second fluctuation–dissipation theorem, which further gives rise to heating effects.
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7 September 2023
Research Article|
September 01 2023
Nonadiabatic dynamics near metal surfaces under Floquet engineering: Floquet electronic friction vs Floquet surface hopping
Yu Wang
;
Yu Wang
a)
(Conceptualization, Data curation, Writing – original draft)
1
Department of Chemistry, School of Science, Westlake University
, Hangzhou 310024, Zhejiang, China
2
Institute of Natural Sciences, Westlake Institute for Advanced Study
, Hangzhou 310024, Zhejiang, China
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Wenjie Dou
Wenjie Dou
a)
(Conceptualization, Funding acquisition, Supervision, Writing – review & editing)
1
Department of Chemistry, School of Science, Westlake University
, Hangzhou 310024, Zhejiang, China
2
Institute of Natural Sciences, Westlake Institute for Advanced Study
, Hangzhou 310024, Zhejiang, China
3
Department of Physics, School of Science, Westlake University
, Hangzhou 310024, Zhejiang, China
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J. Chem. Phys. 159, 094103 (2023)
Article history
Received:
June 09 2023
Accepted:
August 10 2023
Citation
Yu Wang, Wenjie Dou; Nonadiabatic dynamics near metal surfaces under Floquet engineering: Floquet electronic friction vs Floquet surface hopping. J. Chem. Phys. 7 September 2023; 159 (9): 094103. https://doi.org/10.1063/5.0161292
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