Quantum dynamics in optoelectronic materials

Abstract

Excited state dynamics play key roles in molecular, condensed phase and nanoscale systems designed for optoelectronic and energy applications. Controlling these far-from-equilibrium processes and steering them in desired directions require understanding of material’s dynamical response on the nanometer scale and with fine time resolution. We couple real-time time-dependent density functional theory for the evolution of electrons with non-adiabatic molecular dynamics for atomic motions with machine learning tools to accelerate and analyze the simulations, to model non-equilibrium response in the time-domain and at the atomistic level. The talk will introduce the simulation methodology and discuss several exciting applications, e.g., metal halide perovskites, 2D materials, semiconducting quantum dots, metallic/plasmonic structures, photoinduced electronic, magnetic and structural phase transitions, photocatalytic processes, etc. Our simulations provide a unifying and realistic description of quantum dynamics on the nanoscale, characterize the timescales and branching ratios of competing processes, and generate theoretical guidelines for development of novel systems.