The exact Fermi potential yielding the Hartree–Fock electron density from orbital‐free density functional theory |
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| Authors: | Kati Finzel Paul W Ayers |
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| Affiliation: | 1. Department of Inorganic and Physical Chemistry, Ghent University, Ghent, BelgiumOn leave from Department of Physics, Chemistry and Biology, Link?ping University, (IFM) 58183 Link?ping, Sweden. Email: Kati.Finzel@UGent.be;2. Department of Chemistry and Chemical Biology, McMaster University, Hamilton, ON, Canada |
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| Abstract: | 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. |
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| Keywords: | exact exchange potential orbital‐free density functional theory potential functionals |
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