Pengfei (Frank) Huo, Assistant Professor of Chemistry at the University of Rochester, will deliver a seminar entitled, "New Theoretical Approaches to Investigate Light-Matter Interactions." Hosted by Mark Tuckerman.
For more information about Pengfei (Frank) Huo, click here.
Zoom Link: https://nyu.zoom.us/j/95676285939?pwd=cjlCamVJVFljWUtFM1N5MzVzamhEQT09
Abstract: Strong couplings between molecules and quantized photon fields have the potential to facilitate new chemical reactivities. Theoretical investigations of such quantum transitions among these electron-photon hybrid states are beyond the scope of photochemistry or quantum optics and remain a challenge in theoretical chemistry. In this talk, I'll present several new theoretical approaches that address these challenges. First, I'll discuss our recently derived non-adiabatic ring polymer molecular dynamics approach, which provides a unified theoretical framework to accurately describe electronic non-adiabatic dynamics and nuclear quantum effects. Second, I'll introduce the quasi-diabatic propagation scheme that provides a seamless interface between adiabatic electronic structure calculations and diabatic quantum dynamics approaches, facilitating the development of new on-the-fly simulation techniques. Finally, I'll present our recent investigations on new chemical reactivities enabled by cavity quantum electrodynamics and demonstrate detailed mechanisms of how quantized light-matter interactions can change the outcomes of chemical reactions.
