onr:"swepub:oai:DiVA.org:liu-134796"
Search: onr:"swepub:oai:DiVA.org:liu-134796" > About the compatibi...
- 1 of 1
- Previous record
- Next record
- To hitlist
About the compatibility between ansatzes and constraints for a local formulation of orbital-free density functional theory
-
- Finzel, Kati (author)
- Linköpings universitet,Teoretisk Fysik,Tekniska fakulteten
- (creator_code:org_t)
- 2016-11-17
- 2017
- English.
- In: International Journal of Quantum Chemistry. - : WILEY-BLACKWELL. - 0020-7608 .- 1097-461X. ; 117:5
- Journal article (peer-reviewed)
Abstract
Subject headings
Close
- Functional properties that are exact for the Hohenberg-Kohn functional may turn into mutually exclusive constraints at a given level of ansatz. This is exemplarily shown for the local density approximation. Nevertheless, it is possible to reach exactly the Kohn-Sham data from an orbital-free density functional framework based on simple one-point functionals by starting from the Levy-Perdew-Sahni formulation. The energy value is obtained from the density-potential pair, and therefore does not refer to the functional dependence of the potential expression. Consequently, the potential expression can be obtained from any suitable model and is not required to follow proper scaling behavior.
Subject headings
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Keyword
- orbital-free density functional theory; one-point functionals; local density approximation; Pauli potential; non-analytical functional
Publication and Content Type
- ref (subject category)
- art (subject category)
Find in a library
- International Journal of Quantum Chemistry (Search for host publication in LIBRIS)
To the university's database
- 1 of 1
- Previous record
- Next record
- To hitlist
Find more in SwePub
- By the author/editor
- Finzel, Kati
- About the subject
-
- NATURAL SCIENCES
- NATURAL SCIENCES
- and Chemical Science ...
- and Theoretical Chem ...
- Articles in the publication
- International Jo ...
- By the university
- Linköping University
Search outside SwePub
- Extend your search to:
- Google Book Search
- Google Scholar
Kungliga biblioteket hanterar dina personuppgifter i enlighet med EU:s dataskyddsförordning (2018), GDPR. Läs mer om hur det funkar här.
Så här hanterar KB dina uppgifter vid användning av denna tjänst.
- Copyright © LIBRIS - National Library Systems
- LIBRIS.kb.se
