Orbital-free kinetic-energy functionals for the nearly free electron gas

Authors
Wang, YA Govind, N Carter, EA
Citation
Ya. Wang et al., Orbital-free kinetic-energy functionals for the nearly free electron gas, PHYS REV B, 58(20), 1998, pp. 13465-13471
Citations number
56
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
PHYSICAL REVIEW B-CONDENSED MATTER
ISSN journal
01631829 → ACNP
Volume
58
Issue
20
Year of publication
1998
Pages
13465 - 13471
Database
ISI
SICI code
0163-1829(19981115)58:20<13465:OKFFTN>2.0.ZU;2-N
Abstract
We present an improvement over the Wang-Teter, Perrot, and Smargiassi-Madde n kinetic-energy functionals without going beyond linear-response theory an d without introducing a density-dependent kernel. The improved functionals were tested on bulk aluminum, and excellent results were obtained. Accurate density-functional calculations using the new functionals on systems large r than one can study by traditional Kohn-Sham methods are demonstrated. [S0 163-1829(98)00244-6].