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Electrical response of molecular chains in density functional theory: Ultranonlocal response from a semilocal functional
University of Bayreuth, Germany .
University of Bayreuth, Germany .
University of Bayreuth, Germany .
2008 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 77, no 16, 165106- p.Article in journal (Refereed) Published
Abstract [en]

An exchange potential functional is constructed from semi-local quantities and is shown to reproduce hydrogen chain polarizabilities with the same accuracy as exact exchange methods. We discuss the exchange potential features that are essential for accurate polarizability calculations, i.e., derivative discontinuities and the potential step structure. The possibility of a future generalization of the methods into a complete semi-local exchange-correlation functional is discussed.

Place, publisher, year, edition, pages
American Physical Society , 2008. Vol. 77, no 16, 165106- p.
National Category
Engineering and Technology
Identifiers
URN: urn:nbn:se:liu:diva-86295DOI: 10.1103/PhysRevB.77.165106ISI: 000255457500020OAI: oai:DiVA.org:liu-86295DiVA: diva2:576377
Available from: 2012-12-12 Created: 2012-12-12 Last updated: 2017-12-07

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Armiento, Rickard

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CiteExportLink to record
Permanent link

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Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • oxford
  • 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