Recent Advances in Real-Time Time-Dependent Density Functional Theory Simulations of Plasmonic Nanostructures and Plasmonic Photocatalysis

Plasmonic catalysisprovides a possible means for driving chemicalreactions under relatively mild conditions. Rational design of thesesystems is impeded by the difficulty in understanding the electrondynamics and their interplay with reactions. Real-time, time-dependentdensity functional theory (RT-TDDFT) can provide dynamic informationon excited states in plasmonic systems, including those relevant toplasmonic catalysis, at time scales and length scales that are otherwiseout of reach of many experimental techniques. Here, we discuss previousRT-TDDFT studies of plasmonic systems, focusing on recent work thatgains insight into plasmonic catalysis. These studies provide insightinto plasmon dynamics, including size effects and the role of specificelectronic states. Further, these studies provide significant insightinto mechanisms underlying plasmonic catalysis, showing the importanceof charge transfer between metal and adsorbate states, as well aslocal field enhancement, in different systems.