Accurate X-ray Absorption Spectra near L- and M-Edges from Relativistic Four-Component Damped Response Time-Dependent Density Functional Theory.
Journal
Inorganic chemistry
ISSN: 1520-510X
Titre abrégé: Inorg Chem
Pays: United States
ID NLM: 0366543
Informations de publication
Date de publication:
17 Jan 2022
17 Jan 2022
Historique:
pubmed:
28
12
2021
medline:
28
12
2021
entrez:
27
12
2021
Statut:
ppublish
Résumé
The simulation of X-ray absorption spectra requires both scalar and spin-orbit (SO) relativistic effects to be taken into account, particularly near L- and M-edges where the SO splitting of core p and d orbitals dominates. Four-component Dirac-Coulomb Hamiltonian-based linear damped response time-dependent density functional theory (4c-DR-TDDFT) calculates spectra directly for a selected frequency region while including the relativistic effects variationally, making the method well suited for X-ray applications. In this work, we show that accurate X-ray absorption spectra near L
Identifiants
pubmed: 34958215
doi: 10.1021/acs.inorgchem.1c02412
pmc: PMC8767545
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
830-846Références
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