Past Event: Oden Institute Seminar

Mesoscale Quantum Dynamics in Molecular Materials: Developing an O(1) Algorithm for Open Quantum Systems

Doran Raccah, Assistant Professor, Department of Chemistry, UT Austin

Abstract

Designing new molecular materials to control energy and charge transport on the 10 nm – 1 micron length scale is a foundational challenge for new technologies ranging from quantum sensing to optoelectronics. When a molecular material absorbs a photon, the resulting excitation can delocalize across many molecular units and couples to a complex collection of local and non-local vibrations. For many functional materials, from triplet up-conversion to organic photovoltaics, there is an outstanding challenge to simulate, and then explain, the mechanism by which excitations move through the material and drive the chemical process of interest. Here, I will describe recent work in my group to develop a library of scalable O(1), formally-exact open-quantum system algorithms to simulate excitation/charge transport and the associated spectroscopic signals in molecular materials. The core developments have been released in an open-source library, MesoHOPS, which we have used to simulate excited-state processes in materials containing >1,000 molecules.

Biography

Doran Raccah earned his Ph. D. from the University of California at Berkeley in 2013. After a two-year adventure at the Dow Chemical Company, he took a post-doctoral fellowship at Harvard University with Prof. Alán Aspuru-Guzik. He was an assistant professor of chemistry at Southern Methodist University in Dallas from 2019-2023. He joined the University of Texas at Austin in 2023. Doran leads the MesoScience Lab where members work on developing new algorithms for scalable quantum dynamics simulations and integrative models of the bioenergetic membranes involved in photosynthesis.