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

The Journal of Chemical Physics
Alexander I BlairNikitas I Gidopoulos

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...Continue Reading

References

Jul 15, 1987·Physical Review A: General Physics·M A Ortz, R M Méndez-Moreno
Apr 15, 1988·Physical Review A: General Physics·E K GrossW Kohn
Mar 1, 1995·Physical Review. a·A K Rajagopal, F A Buot
May 9, 1994·Physical Review Letters·V BachJ P Solovej
Jan 22, 2002·Physical Review Letters·N I GidopoulosE K U Gross
Jul 19, 2013·Physical Review Letters·Ilya G RyabinkinViktor N Staroverov

❮ Previous
Next ❯

Citations

Jun 27, 2017·Journal of Physics. Condensed Matter : an Institute of Physics Journal·S J ClarkN I Gidopoulos
Nov 30, 2016·Journal of Physics. Condensed Matter : an Institute of Physics Journal·T W HollinsN I Gidopoulos

❮ Previous
Next ❯

Related Concepts

Related Feeds

Attention Disorders

Attention is involved in all cognitive activities, and attention disorders are reported in patients with various neurological diseases. Here are the latest discoveries pertaining to attention disorders.