LDA exchange-energy functional

Authors
Citation
An. Andriotis, LDA exchange-energy functional, PHYS REV B, 58(23), 1998, pp. 15300-15303
Citations number
9
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
PHYSICAL REVIEW B-CONDENSED MATTER
ISSN journal
01631829 → ACNP
Volume
58
Issue
23
Year of publication
1998
Pages
15300 - 15303
Database
ISI
SICI code
0163-1829(199812)58:23<15300:LEF>2.0.ZU;2-Z
Abstract
Using exact results for the nonlocal exchange potential for an electron in a semi-infinite metal, it is shown that in the tail region of the electron density, the exact exchange energy density functional (EEDF) exhibits a beh avior that is linear with respect to the electron density. Furthermore, in the Friedel-oscillation region of the electron density a weak dependence of the EEDF on the sign of the gradient of the electron density is observed. These results and similar ones obtained from calculations on the free Be an d Na atoms, suggest that a more appropriate way to improve the local electr on density approximation (LDA)-EEDF is one in which the LDA functional is n ot retained as the leading term on which gradient corrections are to be app lied. [S0163-1829(98)03727-8].