liu.seSök publikationer i DiVA
Ändra sökning
RefereraExporteraLänk till posten
Permanent länk

Direktlänk
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • oxford
  • 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
On the challenge to improve the density response with unusual gradient approximations
Univ Bayreuth, Germany.
Univ Bayreuth, Germany.
Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska fakulteten.ORCID-id: 0000-0002-5571-0814
Univ Bayreuth, Germany.
2018 (Engelska)Ingår i: European Physical Journal B: Condensed Matter Physics, ISSN 1434-6028, E-ISSN 1434-6036, Vol. 91, nr 7, artikel-id 159Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

Certain excitations, especially ones of long-range charge transfer character, are poorly described by time-dependent density functional theory (TDDFT) when typical (semi-)local functionals are used. A proper description of these excitations would require an exchange-correlation response differing substantially from the usual (semi-) local one. It has recently been shown that functionals of the generalized gradient approximation (GGA) type can yield unusual potentials, mimicking features of the exact exchange derivative discontinuity and showing divergences on orbital nodal surfaces. We here investigate whether these unusual potential properties translate into beneficial response properties. Using the Sternheimer formalism we closely investigate the response obtained with the 2013 exchange approximation by Armiento and Kummel (AK13) and the 1988 exchange approximation by Becke (B88), both of which show divergences on orbital nodal planes. Numerical calculations for Na-2 as well as analytical and numerical calculations for the hydrogen atom show that the response of AK13 behaves qualitatively different from usual semi-local functionals. However, the AK13 functional leads to fundamental instabilities in the asymptotic region that prevent its practical application in TDDFT. Our findings may help the development of future improved functionals. They also corroborate that the frequency-dependent Sternheimer formalism is excellently suited for running and analyzing TDDFT calculations.

Ort, förlag, år, upplaga, sidor
SPRINGER , 2018. Vol. 91, nr 7, artikel-id 159
Nationell ämneskategori
Den kondenserade materiens fysik
Identifikatorer
URN: urn:nbn:se:liu:diva-149853DOI: 10.1140/epjb/e2018-90119-4ISI: 000437971200005OAI: oai:DiVA.org:liu-149853DiVA, id: diva2:1236445
Anmärkning

Funding Agencies|Deutsche Forschungsgemeinschaft [Graduiertenkolleg 1640]; study program "Biological Physics" of the Elite Network of Bavaria; German-Israeli Foundation for Scientific Research and Development; University of Bayreuth Graduate School; Swedish Research Council (VR) project [2016-04810]; Swedish e-Science Research Centre (SeRC)

Tillgänglig från: 2018-08-02 Skapad: 2018-08-02 Senast uppdaterad: 2018-08-02

Open Access i DiVA

Fulltext saknas i DiVA

Övriga länkar

Förlagets fulltext

Sök vidare i DiVA

Av författaren/redaktören
Armiento, Rickard
Av organisationen
Teoretisk FysikTekniska fakulteten
I samma tidskrift
European Physical Journal B: Condensed Matter Physics
Den kondenserade materiens fysik

Sök vidare utanför DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetricpoäng

doi
urn-nbn
Totalt: 79 träffar
RefereraExporteraLänk till posten
Permanent länk

Direktlänk
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • oxford
  • 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