Real-time simulations of non-equilibrium electron dynamics 

Assistant Professor Josh Kretchmer - Department of Chemistry and Biochemistry, Georgia Tech
Host: Xiaosong Li

Non-equilibrium electron dynamics is prevalent throughout chemistry, biology, and physics, ranging from electron relaxation in ionized molecular clusters, to electron transfer in enzymatic systems, to charge transport in photoexcited materials. The direct simulation of electron dynamics presents a challenge for theoretical methods due to the time-dependent correlation between electrons. In this talk I will present two stories using real-time electronic structure methods to tackle this challenge. In the first, I will discuss our work using real-time DFT to simulate the ultrafast electronic decay mechanisms in weakly bound molecular systems. In the second, I will present our work developing a more sophisticated real-time quantum embedding method that allows for efficient simulations in extended systems.