Explore the cutting-edge developments in computational methods for calculating X-ray absorption spectra in this award-winning webinar presented by Kevin Carter-Fenk, recipient of the 2024 Besley Award. Delve into the challenges faced by time-dependent density functional theory (TDDFT) in accurately predicting x-ray absorption spectra and discover how EA-TDDFT offers a powerful solution. Learn about the application of EA-TDDFT to near-edge x-ray absorption fine structure (NEXAFS) spectroscopy of aqueous solutions and glycerol aerosols, uncovering insights into quantum nuclear effects and spontaneous glass formation. Gain valuable knowledge on the interplay between nuclear and electronic structure, and understand how EA-TDDFT serves as an inexpensive yet powerful tool for computing XAS in both gas and condensed-phase systems.
Overview
Syllabus
-- Presentation of Nick Besley Award Introduction
-- Introduction
-- Background: X-ray Absorption Spectroscopy
-- Background: Computational Methods for Excited States & Big Questions
-- Background: TDDFT for Core Excitations
-- Benchmarking
-- NEXAFS of Liquids
-- Ongoing Work: Glycerol Aerosols
-- Photodissociation of FeCO5 Probed at Fe M-edge
Taught by
QChemSoftware
