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Phys. Rev. B 43, 12070–12073 (1991)

Hartree-Fock core local-density-approximation valence pseudopotentials

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D. M. Bylander and Leonard Kleinman
Department of Physics, The University of Texas at Austin, Austin, Texas 78712

Received 17 January 1991; published in the issue dated 15 May 1991

We derive the pseudopotential for an atom in which all the electrons are subject to a Hartree-Fock exchange potential arising from the core electrons, and a Kohn-Sham exchange-correlation potential arising from the valence electrons. When this ionic pseudopotential is transferred to a crystal, the self-consistent valence exchange-correlation potential has the simple form Vxcval=Vxc(ρval). We show by explicit calculations of the lattice constants, cohesive energies, and bulk moduli of Na and GaAs that this pseudopotential is of similar quality, but has certain computational advantages over, a strictly local-density-approximation (LDA) pseudopotential with Vxcval=Vxc(ρtotal)-Vxc(ρcore). It is far superior to the LDA pseudopotential with Vxcval=Vxc(ρval).

© 1991 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevB.43.12070
DOI:
10.1103/PhysRevB.43.12070
PACS:
71.25.Cx, 71.10.+x, 71.45.Gm, 71.45.Nt