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This Perspective reviews recent advancements in Floquet nonadiabatic dynamics, emphasizing its role in understanding light-matter interactions and their implications for chemical reactivity and material properties. The authors illustrate how time-periodic external fields can enable new dynamical pathways that extend beyond traditional Born-Oppenheimer approximations, providing insights into electron transfer, quantum transport, and carrier dynamics. Key challenges are identified for advancing this framework towards predictive simulations of realistic light-driven processes, highlighting the need for further computational and conceptual development.
Floquet nonadiabatic dynamics could revolutionize our understanding of electron transfer and quantum transport in light-driven systems, moving beyond traditional models.
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 developments in Floquet nonadiabatic dynamics methods for closed and open quantum systems. We then highlight how this framework provides mechanistic insights into electron transfer at molecule-metal interfaces, quantum transport in molecular junctions, carrier dynamics in crystalline solids, and multicolor Floquet engineering. Finally, we outline key conceptual and computational challenges that must be addressed to transform Floquet nonadiabatic dynamics from model-based demonstrations into predictive, first-principles simulations of realistic light-driven processes.
