NONLOCAL SYMMETRIZED KINETIC-ENERGY DENSITY-FUNCTIONAL - APPLICATION TO SIMPLE SURFACES

Authors
GARCIAGONZALEZ P ALVARELLOS JE CHACON E
Citation
P. Garciagonzalez et al., NONLOCAL SYMMETRIZED KINETIC-ENERGY DENSITY-FUNCTIONAL - APPLICATION TO SIMPLE SURFACES, Physical review. B, Condensed matter, 57(8), 1998, pp. 4857-4862
Citations number
51
Categorie Soggetti
Physics, Condensed Matter
Journal title
Physical review. B, Condensed matter → ACNP
ISSN journal
01631829
Volume
57
Issue
8
Year of publication
1998
Pages
4857 - 4862
Database
ISI
SICI code
0163-1829(1998)57:8<4857:NSKD-A>2.0.ZU;2-N
Abstract
We study the properties of a nonlocal kinetic-energy functional, which includes a nonspherical average of the density through a symmetrizati on procedure. We demonstrate that this functional can be used successf ully for both localized and extended systems. In particular, when appl ied to metallic jellium surfaces, the density profiles, surface energi es, work functions, and image plane positions compare very favorably t o those obtained using the exact Kohn-Sham method. [S0163-1829(98)0820 8-3].