Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Quantifying the error of the core-valence separation approximation
Stockholm University, Faculty of Science, Department of Physics. Heidelberg University, Germany.ORCID iD: 0000-0002-3770-9780
Number of Authors: 22020 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 153, no 5, article id 054114Article in journal (Refereed) 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.

Place, publisher, year, edition, pages
2020. Vol. 153, no 5, article id 054114
National Category
Chemical Sciences Physical Sciences
Identifiers
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
Available from: 2020-10-13 Created: 2020-10-13 Last updated: 2022-11-08Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full textPubMedScopusarXiv:2005.05848

Authority records

Fransson, Thomas

Search in DiVA

By author/editor
Fransson, Thomas
By organisation
Department of Physics
In the same journal
Journal of Chemical Physics
Chemical SciencesPhysical Sciences

Search outside of DiVA

GoogleGoogle Scholar

doi
pubmed
urn-nbn

Altmetric score

doi
pubmed
urn-nbn
Total: 100 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf