liu.seSearch for publications in DiVA
Change search
CiteExportLink to record
Permanent link

Direct link
Cite
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
Functional constructions with specified functional derivatives
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
McMaster University, Canada.
2016 (English)In: Theoretical Chemistry accounts, ISSN 1432-881X, E-ISSN 1432-2234, Vol. 135, no 12, 255Article in journal (Refereed) Published
Abstract [en]

A bifunctional construction depending on a specified density-potential pair and an approximate guiding electron density functional is presented. The proposed bifunctional construction properly transforms under homogeneous coordinate scaling and yields the specified functional derivative, which determines the electron density. Whereas the method is general and applicable to all functional types, it will prove especially helpful in the context of orbital-free density functional theory, where most existing approximate density functionals predict inaccurate potentials.

Place, publisher, year, edition, pages
SPRINGER , 2016. Vol. 135, no 12, 255
Keyword [en]
Potential functionals; Specified functional derivatives; Orbital-free density functional theory; Pauli potential; Kinetic energy density functional
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-138322DOI: 10.1007/s00214-016-2013-7ISI: 000401837300001OAI: oai:DiVA.org:liu-138322DiVA: diva2:1109037
Note

Funding Agencies|Alexander von Humboldt foundation; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University [2009 00971]; NSERC; Compute Canada

Available from: 2017-06-13 Created: 2017-06-13 Last updated: 2017-06-13

Open Access in DiVA

No full text

Other links

Publisher's full text

Search in DiVA

By author/editor
Finzel, Kati
By organisation
Theoretical PhysicsFaculty of Science & Engineering
In the same journal
Theoretical Chemistry accounts
Theoretical Chemistry

Search outside of DiVA

GoogleGoogle Scholar

Altmetric score

Total: 398 hits
CiteExportLink to record
Permanent link

Direct link
Cite
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