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

## TL;DR

This paper introduces a Floquet surface hopping method to simulate nonadiabatic molecular dynamics near metal surfaces under periodic light driving, effectively capturing fast oscillations and steady states.

## Contribution

The paper develops a novel Floquet surface hopping approach based on a Floquet quantum master equation, enabling efficient simulation of driven nonadiabatic dynamics near metal surfaces.

## Key findings

- FaSH-density algorithm accurately reproduces FQME results
- Method captures fast oscillations and steady states
- Applicable to strong light-matter interaction studies

## 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.