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A correction for the Hartree-Fock density of states for jellium without screening

Blair, Alexander; Kroukis, Aristeidis; Gidopoulos, N.I.

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Authors

Alexander Blair

Aristeidis Kroukis



Abstract

We revisit the Hartree-Fock (HF) calculation for the uniform electron gas, or jellium model, whose predictions—divergent derivative of the energy dispersion relation and vanishing density of states (DOS) at the Fermi level—are in qualitative disagreement with experimental evidence for simple metals. Currently, this qualitative failure is attributed to the lack of screening in the HF equations. Employing Slater’s hyper-Hartree-Fock (HHF) equations, derived variationally, to study the ground state and the excited states of jellium, we find that the divergent derivative of the energy dispersion relation and the zero in the DOS are still present, but shifted from the Fermi wavevector and energy of jellium to the boundary between the set of variationally optimised and unoptimised HHF orbitals. The location of this boundary is not fixed, but it can be chosen to lie at arbitrarily high values of wavevector and energy, well clear from the Fermi level of jellium. We conclude that, rather than the lack of screening in the HF equations, the well-known qualitative failure of the ground-state HF approximation is an artifact of its nonlocal exchange operator. Other similar artifacts of the HF nonlocal exchange operator, not associated with the lack of electronic correlation, are known in the literature.

Citation

Blair, A., Kroukis, A., & Gidopoulos, N. (2015). A correction for the Hartree-Fock density of states for jellium without screening. The Journal of Chemical Physics, 142(8), Article 084116. https://doi.org/10.1063/1.4909519

Journal Article Type Article
Acceptance Date Feb 5, 2015
Online Publication Date Feb 26, 2015
Publication Date Feb 28, 2015
Deposit Date Feb 27, 2015
Publicly Available Date Mar 28, 2024
Journal Journal of Chemical Physics
Print ISSN 0021-9606
Electronic ISSN 1089-7690
Publisher American Institute of Physics
Peer Reviewed Peer Reviewed
Volume 142
Issue 8
Article Number 084116
DOI https://doi.org/10.1063/1.4909519
Related Public URLs http://arxiv.org/abs/1502.01479

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Copyright Statement
© 2015 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Journal of Chemical Physics 142(8): 084116 (2015) and may be found at http://dx.doi.org/10.1063/1.4909519





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