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Abstract

Orbital Hartree-Fock approximations to exchange are compared with local spin density approximations. The self-exchange integrals calculated from Hartree-Fock are far larger than those calculated from local spin density. It suggested that, in metals where the exchange integrals are well shielded, a suitable functional for exchange may be obtained by scaling the orbital Hartree-Fock approximation to the local spin density approximation while retaining the stronger orbital dependence. Applications to Fe and US produces good agreement with measurements.

Additional information

Authors: SEVERIN L, University of Uppsala, Institute of Physics, Condensed Matter Theory Group (SE);JOHANSSON B, University of Uppsala, Institute of Physics, Condensed Matter Theory Group (SE);BROOKS M S S, JRC Karlsruhe (DE)
Bibliographic Reference: Article: Physical Review Letters, Vol. 71 (1993) No. 19, pp. 3214-3217
Availability: Nuclear Technology Publishing, PO Box 7, Ashford, Kent (GB)
ISBN: ISBN 1 870965 12 4
Record Number: 199410181 / Last updated on: 1994-11-28
Category: PUBLICATION
Original language: en
Available languages: en
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