Timedependent Schrödinger equation for molecular corehole dynamics
Abstract
Xray spectroscopy is an important tool for the investigation of matter. X rays primarily interact with innershell electrons, creating core (innershell) 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. Furthermore, the advent of femtosecond xray pulses expands xray spectroscopy to the time domain and will eventually allow the control of corehole population on time scales comparable to corevacancy lifetimes. For both cases, a theoretical approach that accounts for the xray interaction while the electron relaxations occur is required. We describe a timedependent framework, based on solving the timedependent Schrödinger equation, that is suitable for describing the induced electron and nuclear dynamics.
 Authors:
 Argonne National Lab. (ANL), Argonne, IL (United States)
 Publication Date:
 Research Org.:
 Argonne National Lab. (ANL), Argonne, IL (United States)
 Sponsoring Org.:
 USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC22)
 OSTI Identifier:
 1393932
 Alternate Identifier(s):
 OSTI ID: 1342438
 Grant/Contract Number:
 AC0206CH11357
 Resource Type:
 Journal Article: Accepted Manuscript
 Journal Name:
 Physical Review A
 Additional Journal Information:
 Journal Volume: 95; Journal Issue: 2; Journal ID: ISSN 24699926
 Publisher:
 American Physical Society (APS)
 Country of Publication:
 United States
 Language:
 English
 Subject:
 74 ATOMIC AND MOLECULAR PHYSICS
Citation Formats
Picón, A. Timedependent Schrödinger equation for molecular corehole dynamics. United States: N. p., 2017.
Web. doi:10.1103/PhysRevA.95.023401.
Picón, A. Timedependent Schrödinger equation for molecular corehole dynamics. United States. doi:10.1103/PhysRevA.95.023401.
Picón, A. Wed .
"Timedependent Schrödinger equation for molecular corehole dynamics". United States.
doi:10.1103/PhysRevA.95.023401. https://www.osti.gov/servlets/purl/1393932.
@article{osti_1393932,
title = {Timedependent Schrödinger equation for molecular corehole dynamics},
author = {Picón, A.},
abstractNote = {Xray spectroscopy is an important tool for the investigation of matter. X rays primarily interact with innershell electrons, creating core (innershell) 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. Furthermore, the advent of femtosecond xray pulses expands xray spectroscopy to the time domain and will eventually allow the control of corehole population on time scales comparable to corevacancy lifetimes. For both cases, a theoretical approach that accounts for the xray interaction while the electron relaxations occur is required. We describe a timedependent framework, based on solving the timedependent Schrödinger equation, that is suitable for describing the induced electron and nuclear dynamics.},
doi = {10.1103/PhysRevA.95.023401},
journal = {Physical Review A},
number = 2,
volume = 95,
place = {United States},
year = {Wed Feb 01 00:00:00 EST 2017},
month = {Wed Feb 01 00:00:00 EST 2017}
}
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