Asymptotic formula far from nucleus for exchange energy density in Hartree-Fock theory of closed-shell atoms

N. H. March
Phys. Rev. A 36, 5077 – Published 1 November 1987
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Abstract

In Hartree-Fock theory, the exchange energy density can be expressed solely in terms of the first-order density matrix. Far from the nucleus of a closed-shell atom, idempotency of the density matrix yields the exchange energy density as the magnitude of the Coulomb energy e2/r times the electron density ρ. Thus two lengths enter the asymptotic form in contrast to ρ1/3 alone of local-density theory.

  • Received 24 June 1987

DOI:https://doi.org/10.1103/PhysRevA.36.5077

©1987 American Physical Society

Authors & Affiliations

N. H. March

  • Theoretical Chemistry Department, University of Oxford, 1 South Parks Road, Oxford 0X13TG, England

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Vol. 36, Iss. 10 — November 1987

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