Time-dependent Schrödinger equation for molecular core-hole dynamics
Year: 2017
Type: article
Abstract: X-ray spectroscopy is an important tool for the investigation of matter. X rays primarily interact with inner-shell electrons, creating core (inner-shell) holes that will decay on the time scale of attoseconds to a few femtoseconds through electron relaxations involving the emission of a photon or an electron. The advent of femtosecond x-ray pulses expands x-ray spectroscopy to the time domain and will eventually allow the control of core-hole population on time scales comparable to core-vacancy lifetimes. For both cases, a theoretical approach that accounts for the x-ray interaction while the electron relaxations occur is required. Here we describe a time-dependent framework, based on solving the time-dependent Schr\"odinger equation, that is suitable for describing the induced electron and nuclear dynamics.
Source: Physical Review A
Author: A. Picón
Institution: Argonne National Laboratory
Language: English
Subfield: Radiation
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
Funder: U.S. Department of Energy
Award: G102163711
OpenAlex ID: W2584311392