Professor Paul Zimmerman (University of Michigan) Seminar

Title: Roads Less Traveled Between Electronic Structure Theories Abstract: Wave function theory and density functional theory have long held their places as key electronic structure strategies due to their respective traits of systematic improvability (WFT) and low cost-to-accuracy ratios (DFT). It is highly plausible that a better understanding of the relationships between WFT and DFT could lead to important new concepts that benefit both areas. This talk will describe our group’s endeavors to bridge the two realms, particularly by looking into connections between highly accurate WFT and the quantum potentials of Kohn Sham theory. In particular, I will introduce novel inverse Kohn-Sham approaches that convert full configuration interaction wavefunctions into relevant DFT quantities. Extensions of these ideas to time-dependent CI and KS theories will be described, time permitting. Prospects for new density functional approximations will be discussed, including an example of a data-driven machine learning DFT model built upon inverse data. See more of Dr. Zimmerman's research on his website: https://sites.lsa.umich.edu/zimmerman-lab/