Floquet Nonadiabatic Nuclear Dynamics with Photoinduced Lorentz-like Force in Quantum Transport

In our recent paper Phys. Rev. B 2023, 107, 184314, we introduced a Floquet electronic friction model to describe nonadiabatic molecular dynamics near metal surfaces in the presence of periodic driving. In this work, we combine the quantum transport study with Langevin dynamics and demonstrate that the nonvanishing antisymmetric friction tensor associated with Floquet driving results in a closed trajectory for the nuclei in the long-time limit. We show that Floquet driving strongly affects nuclear motion, resembling the Lorentz force. Our results indicate that Floquet driving can increase the temperature of the nuclei at low bias voltages, whereas Floquet driving can cool down the nuclei at high bias voltages. In addition, we show that Floquet driving can affect electron transport strenuously. Finally, we find out that there is an optimal frequency that maximizes electron current. We expect that the Floquet electronic friction model will provide a powerful tool for further research in nonadiabatic molecular dynamics near metal surfaces under Floquet driving.