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The exact Fermi potential yielding the Hartree-Fock electron density from orbital-free density functional theory
Univ Ghent, Belgium.
McMaster Univ, Canada.
2017 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 117, no 10, article id e25364Article in journal (Refereed) Published
Abstract [en]

The exact expression for the Fermi potential yielding the Hartree-Fock electron density within an orbital-free density functional formalism is derived. The Fermi potential, which is defined as that part of the potential that depends on the particles' nature, is in this context given as the sum of the Pauli potential and the exchange potential. The exact exchange potential for an orbital-free density functional formalism is shown to be the Slater potential.

Place, publisher, year, edition, pages
WILEY , 2017. Vol. 117, no 10, article id e25364
Keywords [en]
exact exchange potential; orbital-free density functional theory; potential functionals
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-201427DOI: 10.1002/qua.25364ISI: 000398571800004OAI: oai:DiVA.org:liu-201427DiVA, id: diva2:1843372
Note

Funding Agencies|Alexander von Humboldt foundation in form of a Feodor Lynen-fellowship; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University [2009 00971]; NSERC and Compute Canada

Available from: 2024-03-09 Created: 2024-03-09 Last updated: 2024-03-09

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Finzel, Kati
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