Ändra sökning
RefereraExporteraLänk till posten
Permanent länk

Direktlänk
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annat format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annat språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf
Quantifying the error of the core-valence separation approximation
Stockholms universitet, Naturvetenskapliga fakulteten, Fysikum. Heidelberg University, Germany.ORCID-id: 0000-0002-3770-9780
Antal upphovsmän: 22020 (Engelska)Ingår i: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 153, nr 5, artikel-id 054114Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

For the calculation of core-excited states probed through X-ray absorption spectroscopy, the core-valence separation (CVS) scheme has become a vital tool. This approach allows us to target such states with high specificity, albeit introducing an error. We report the implementation of a post-processing step for CVS excitations obtained within the algebraic-diagrammatic construction scheme for the polarization propagator, which removes this error. Based on this, we provide a detailed analysis of the CVS scheme, identifying its accuracy to be dominated by an error balance between two neglected couplings, one between core and valence single excitations and the other between single and double core excitations. The selection of the basis set is shown to be vital for a proper description of both couplings, with tight polarizing functions being necessary for a good balance of errors. The CVS error is confirmed to be stable across multiple systems, with an element-specific spread for K-edge spectrum calculations of only about +/- 0.02 eV. A systematic lowering of the CVS error by 0.02 eV-0.03 eV is noted when considering excitations to extremely diffuse states, emulating ionization.

Ort, förlag, år, upplaga, sidor
2020. Vol. 153, nr 5, artikel-id 054114
Nationell ämneskategori
Kemi Fysik
Identifikatorer
URN: urn:nbn:se:su:diva-185402DOI: 10.1063/5.0013538ISI: 000560403000001PubMedID: 32770930Scopus ID: 2-s2.0-85089261849OAI: oai:DiVA.org:su-185402DiVA, id: diva2:1476001
Tillgänglig från: 2020-10-13 Skapad: 2020-10-13 Senast uppdaterad: 2022-11-08Bibliografiskt granskad

Open Access i DiVA

Fulltext saknas i DiVA

Övriga länkar

Förlagets fulltextPubMedScopusarXiv:2005.05848

Person

Fransson, Thomas

Sök vidare i DiVA

Av författaren/redaktören
Fransson, Thomas
Av organisationen
Fysikum
I samma tidskrift
Journal of Chemical Physics
KemiFysik

Sök vidare utanför DiVA

GoogleGoogle Scholar

doi
pubmed
urn-nbn

Altmetricpoäng

doi
pubmed
urn-nbn
Totalt: 160 träffar
RefereraExporteraLänk till posten
Permanent länk

Direktlänk
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annat format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annat språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf