OO-DFT for Core-level Excitations and Applications to Molecular Symmetry Breaking - 2023 Besley Award

Explore cutting-edge developments in orbital-optimized density functional theory (OO-DFT) for modeling core-level excitations and their applications to molecular symmetry breaking in this one-hour conference talk. Delve into methodological advances for effective excited state modeling, including the square gradient minimization (SGM) method and techniques for recoupling spin contaminated Slater determinants. Discover how OO-DFT, particularly with the SCAN functional, accurately models core-level spectra. Examine real-world applications of OO-DFT in studying transient X-ray absorption spectroscopy, focusing on the Jahn-Teller distortion of the methane cation and symmetry breaking in the carbon tetrachloride cation. Gain insights into how OO-DFT calculations validate and interpret cutting-edge transient X-ray absorption experiments, bridging the gap between theory and experimental observations in molecular dynamics.