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

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.

8 pages, 5 figures

References in corpus (11)

• Molecular Transport Junctions: Vibrational Effects
• Real-time path integral approach to nonequilibrium many-body quantum system
• Hierarchical Quantum Master Equation Approach to Electronic-Vibrational Coupling in Nonequilibrium Transport through Nanosystems
• Floquet States in Open Quantum Systems
• Polariton Induced Enhanced Emission from an Organic Dye under Strong Coupling Regime
• Layered optomagnonic structures: Time Floquet scattering-matrix approach
• Quantum-classical nonadiabatic dynamics of Floquet driven systems
• Optical properties of periodically-driven open nonequilibrium quantum systems
• On the Proper Derivation of the Floquet-based Quantum Classical Liouville Equation and Surface Hopping Describing a Molecule or Material Subject to an External Field
• Quantum transport in driven systems with vibrations: Floquet nonequilibrium Green's functions and the GD approximation
• Floquet nonadiabatic dynamics in open quantum systems