Q-Chem Webinar 36

Core-level spectroscopy in Q-Chem

Presented by Anna Krylov on 2019-10-21

Anna Krylov is the Gabilan Distinguished Professor in Science and Engineering and a Professor of Chemistry at the University of Southern California (USC) working in the area of theoretical and computational quantum chemistry. She created the spin-flip method, and is the President of Q-Chem and an elected member of the International Academy of Quantum Molecular Science.

Abstract

New light sources greatly expand our ability to interrogate the matter, but decoding themessage delivered by the spectra is far from trivial. How do we convert the spectra into what the nuclei and electrons are doing? The theoretical modeling provides a way to so. This webinar will discuss challenges faced by the theory in the context of modeling electronic structure in strong fields, high-energy, and non-linear regimes and describe many-body methodology for treating spectroscopic signatures of core-level states. Q-Chem capabilities for modeling XAS, XES, XPS, and RIXS will be presented and illustrated by examples.