Core Ionization Induced Femtosecond Valence Electron Dynamics

Presentation Type

Oral Presentation

Conference Date

Spring 4-17-2026

Abstract

Rapid ionization of a core electron with an ultrafast X-ray laser pulse can lead to attosecond dynamics which, in certain cases, results in electron density oscillating across a molecule at a time scale faster than either nuclear motion or Auger-Meitner filling of the core-hole. In this talk, we present real-time time-dependent density functional theory (RT-TDDFT) simulations of this process, and the associated attosecond X-ray transient absorption spectra, for a range of gas-phase molecules, heteroatoms, and core-hole edges. Our results demonstrate that, within a given family of molecules, the dynamics are insensitive to particular X-ray edge at which the molecule is ionized. Additionally, various methodological details will be discussed including: the use of sudden and beyond-sudden ionization approximations, validation against experimental X-ray photoelectron spectra (XPS) satellite peaks, sampling over initial geometries, and the effect of DFT exchange-correlation functional.

Presenter

Tai Hua

Faculty Mentor

Kenneth Lopata

Award

3rd Place, Oral Presentations - STEM Disciplines

Academic Major

Chemistry

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