First-Principles Simulations of X-ray Transient Absorption for Probing Attosecond Electron Dynamics.

ABSTRACT: X-ray transient absorption spectroscopy (XTAS) is a promising technique for measuring electron dynamics in molecules and solids with attosecond time resolutions. In XTAS, the elemental specificity and spatial locality of core-to-valence X-ray absorption is exploited to relate modulations in the time-resolved absorption spectra to local electron density variations around particular atoms. However, interpreting these absorption modulations and frequency shifts as a function of the time delay in terms of dynamics can be challenging. In this paper, we present a first-principles study of attosecond XTAS in a selection of simple molecules based on real-time time-dependent density functional theory (RT-TDDFT) with constrained DFT to emulate the state of the system following the interaction with a

SUBMITTER: Chen M 

PROVIDER: S-EPMC7467644 | biostudies-literature | 2020 Jul

REPOSITORIES: biostudies-literature