Floquet Nonadiabatic Dynamics for Light–Matter Interactions: Recent Advances and Emerging Opportunities

Abstract

Light–matter interactions provide versatile routes for probing and controlling chemical reactivity, charge transport, and material properties. Time-periodic external fields can reshape electronic states and open new dynamical pathways beyond the field-free Born–Oppenheimer (BO) picture. Floquet nonadiabatic dynamics has consequently emerged as an important framework for describing coupled electron–nuclear dynamics under periodic driving. In this Perspective, we first discuss recent methodological developments in Floquet nonadiabatic dynamics for closed and open systems. We then illustrate how these methods are applied to electron transfer at molecule–metal interfaces, quantum transport in molecular junctions, carrier dynamics in crystalline solids, and multicolor Floquet engineering. Finally, we delineate its scope and regimes of applicability and outline the key conceptual and computational challenges that must be overcome to advance Floquet nonadiabatic dynamics from model-based demonstrations toward predictive, first-principles simulations of realistic light-driven processes.