HPC-CONEXS October Webinar: Explorations in Ultrafast Dynamics & X-ray Spectroscopies Dr Niri Govind скачать в хорошем качестве

HPC-CONEXS October Webinar: Explorations in Ultrafast Dynamics & X-ray Spectroscopies Dr Niri Govind

On October 10th at 4 PM BST, we featured a talk by Dr Niri Govind of Pacific Northwest National Laboratory. You can read more about his work on his profile page here: https://www.pnnl.gov/people/niri-govind Abstract: “Explorations in Ultrafast Dynamics and X-ray Spectroscopies,” Dr Niri Govind 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 static and transient 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).