Professor David Prendergast
The Molecular Foundry, Berkeley Lab, USA
11th February 2021 16:00 GMT+2

Please register: https://us02web.zoom.us/meeting/register/tZEuf-yrrDsiGdTO0Uk7AMNkiCszMg1vfNnj

Abstract: X-ray spectroscopy is a widely used tool to explore the properties of matter by inducing excitations using high energy photons – typically with hundreds or thousands of electronvolts. From the perspective of electronic structure, it provides access to the nominally inert inner-shell or core electrons of atoms and uses their strong localization to reveal the local electronic properties of the excited atom defined in part by its surroundings – in a molecule, a crystal, a molecular liquid, etc. As such, X-ray spectroscopy is an excellent means of validating electronic structure theory. In this talk, I will describe how one can begin to simulate X-ray spectroscopy using density functional theory (DFT). Surprisingly, this ground-state, mean-field theory can accurately describe excitations of inner-shell electrons... provided that we apply an intuitive approach that leverages its strengths. We will focus primarily on excitations of 1s electrons (so-called K-edge spectroscopy) and X-ray absorption. We will also briefly discuss the potential for expanding this research in many appealing directions (ultrafast science, quantum materials, batteries, ...). Ultimately, you should understand how your own (relatively) simple electronic structure calculations can support or define cutting-edge measurements across the world.

Download the poster.