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Self-consistent Hartree-Fock and screened-exchange calculations in solids: Application to silicon

F. Gygi and A. Baldereschi
Phys. Rev. B 34, 4405(R) – Published 15 September 1986
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Abstract

A simple procedure to perform Hartree-Fock calculations in solids using extended basis functions is proposed. The method also applies when correlation is added with the self-consistent Coulomb-hole-plus-screened-exchange (COHSEX) scheme. Application to silicon in the pseudopotential approach yields excitation energies which agree with recent results by Hybertsen and Louie. We find that the simple diagonal COHSEX approximation does not provide satisfactory indirect excitation energies in silicon but is quite accurate for the direct ones.

  • Received 3 December 1985

DOI:https://doi.org/10.1103/PhysRevB.34.4405

©1986 American Physical Society

Authors & Affiliations

F. Gygi

  • Institut de Physique Appliquée, Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland

A. Baldereschi

  • Institut de Physique Appliquée, Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland
  • Istituto di Fisica Teorica, University of Trieste, Trieste, Italy

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Vol. 34, Iss. 6 — 15 September 1986

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