About the compatibility between ansatzes and constraints for a local formulation of orbital-free density functional theory
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
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
orbital-free density functional theory; one-point functionals; local density approximation; Pauli potential; non-analytical functional
IdentifiersURN: urn:nbn:se:liu:diva-134796DOI: 10.1002/qua.25329ISI: 000392757200002OAI: oai:DiVA.org:liu-134796DiVA: diva2:1078843
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]2017-03-062017-03-062017-03-06