Asymptotic formula far from nucleus for exchange energy density in Hartree-Fock theory of closed-shell atoms
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 ρ-1/3 alone of local-density theory.
- Publication:
-
Physical Review A
- Pub Date:
- November 1987
- DOI:
- 10.1103/PhysRevA.36.5077
- Bibcode:
- 1987PhRvA..36.5077M
- Keywords:
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- 31.20.-d