Electronic friction near metal surface: Incorporating nuclear quantum effect with ring polymer molecular dynamics

Author:

Bi Rui-Hao12ORCID,Dou Wenjie123ORCID

Affiliation:

1. Department of Chemistry, School of Science, Westlake University 1 , Hangzhou, Zhejiang 310024, China

2. Institute of Natural Sciences, Westlake Institute for Advanced Study 2 , Hangzhou, Zhejiang 310024, China

3. Department of Physics, School of Science, Westlake University 3 , Hangzhou, Zhejiang 310024, China

Abstract

The molecular dynamics with electronic friction (MDEF) approach can accurately describe nonadiabatic effects at metal surfaces in the weakly nonadiabatic limit. That being said, the MDEF approach treats nuclear motion classically such that the nuclear quantum effects are completely missing in the approach. To address this limitation, we combine Electronic Friction with Ring Polymer Molecular Dynamics (EF-RPMD). In particular, we apply the averaged electronic friction from the metal surface to the centroid mode of the ring polymer. We benchmark our approach against quantum dynamics to show that EF-RPMD can accurately capture zero-point energy as well as transition dynamics. In addition, we show that EF-RPMD can correctly predict the electronic transfer rate near metal surfaces in the tunneling limit as well as the barrier crossing limit. We expect that our approach will be very useful to study nonadiabatic dynamics near metal surfaces when nuclear quantum effects become essential.

Funder

Westlake University

National Natural Science Foundation of China

Publisher

AIP Publishing

Cited by 1 articles. 订阅此论文施引文献 订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献

1. Quantum rates in dissipative systems with spatially varying friction;The Journal of Chemical Physics;2024-07-10

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