Wednesday, May 10, 2023, 1:00 pm — Videoconference / Virtual Event (see link below)
Probing and controlling the flow of charge within a molecule following photoexcitation is a fundamental requirement for the targeted synthesis of the next generation of molecules and materials designed for artificial light-harvesting, photochemical energy conversion, and photocatalysis. X-rays, by virtue of their atomic specificity, are ideal probes to study ultrafast processes and couplings in molecules and materials in non-equilibrium conditions. Extracting microscopic details from X-ray experiments hinges on our ability to simulate spectroscopic observables and dynamics. In this talk, I will present some of our time-dependent density functional (TDDFT) based theoretical efforts in this direction covering X-ray absorption near-edge spectroscopy (XANES), valence-to-core (VtC) X-ray emission, and resonant inelastic X-ray scattering (RIXS) and compare our findings with experiment. Finally, as time permits, I will present our recent work on many-body perturbation theory (MBPT) within the GW approach to explore X-ray photoelectron spectroscopy (XPS).
Hosted by: Deyu Lu
Meeting ID: 161 198 5702 Passcode: 515277
18682 | INT/EXT | Events Calendar
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