Theory and modeling of light-matter interactions in chemistry: current and future

Abstract

Light–matter interaction not only plays an instrumental role in characterizing materials' properties via various spectroscopic techniques but also provides a general strategy to manipulate material properties via the design of novel nanostructures. This perspective summarizes recent theoretical advances in modeling light-matter interactions in chemistry, mainly focusing on plasmon and polariton chemistry. The former utilizes the highly localized photon, plasmonic hot electrons, and local heat to drive chemical reactions. In contrast, polariton chemistry modifies the potential energy curvatures of bare electronic systems, and hence their chemistry, via forming light-matter hybrid states, so-called polaritons. The perspective starts with the basic background of light-matter interactions, molecular quantum electrodynamics theory, and the challenges of modeling light-matter interactions in chemistry. Then, the recent advances in modeling plasmon and polariton chemistry are described, and future directions toward multiscale simulations of light–matter interaction-mediated chemistry are discussed.