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About the compatibility between ansatzes and constraints for a local formulation of orbital-free density functional theory
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
2017 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 117, no 5, UNSP e25329Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
WILEY-BLACKWELL , 2017. Vol. 117, no 5, UNSP e25329
Keyword [en]
orbital-free density functional theory; one-point functionals; local density approximation; Pauli potential; non-analytical functional
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-134796DOI: 10.1002/qua.25329ISI: 000392757200002OAI: oai:DiVA.org:liu-134796DiVA: diva2:1078843
Note

Funding Agencies|Alexander von Humboldt foundation; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University [Faculty Grant SFO Mat LiU No 2009 00971]

Available from: 2017-03-06 Created: 2017-03-06 Last updated: 2017-11-29

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