Exact Two-Component TDDFT with Simple Two-Electron Picture-Change Corrections: X-ray Absorption Spectra Near L- and M-Edges of Four-Component Quality at Two-Component Cost-Reference-Cited by-同舟云学术

Exact Two-Component TDDFT with Simple Two-Electron Picture-Change Corrections: X-ray Absorption Spectra Near L- and M-Edges of Four-Component Quality at Two-Component Cost

Published:2023-02-01 Issue:5 Volume:127 Page:1360-1376
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Konecny Lukas¹²^ORCID,Komorovsky Stanislav³^ORCID,Vicha Jan⁴,Ruud Kenneth¹⁵^ORCID,Repisky Michal¹⁶^ORCID

Affiliation:

1. Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, UiT The Arctic University of Norway, N-9037Tromsø, Norway

2. Center for Free Electron Laser Science, Max Planck Institute for the Structure and Dynamics of Matter, Luruper Chaussee 149, 22761Hamburg, Germany

3. Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dúbravská cesta 9, SK-84536Bratislava, Slovakia

4. Centre of Polymer Systems, University Institute, Tomas Bata University in Zlín, CZ-76001Zlín, Czech Republic

5. Norwegian Defence Research Establishment, P.O. Box 25, 2027Kjeller, Norway

6. Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University, Ilkovicova 6, SK-84215Bratislava, Slovakia

Funder

Norges Forskningsr?d

Vedeck? Grantov? Agent?ra M?VVa? SR a SAV

H2020 Marie Sklodowska-Curie Actions

Agent?ra na Podporu V?skumu a V?voja

Ministry of Education, Youth and Sports of the Czech Republic

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.2c08307

Reference98 articles.

1. Density Functional Theory Based Methods for the Calculation of X-ray Spectroscopy

2. Capturing Ultrafast Quantum Dynamics with Femtosecond and Attosecond X-ray Core-Level Absorption Spectroscopy

3. Shrinking the Synchrotron: Tabletop Extreme Ultraviolet Absorption of Transition-Metal Complexes

4. X-ray absorption resonances near L2,3-edges from real-time propagation of the Dirac–Kohn–Sham density matrix

5. Equation-of-Motion Coupled-Cluster Theory to Model L-Edge X-ray Absorption and Photoelectron Spectra

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