LOCAL EXCHANGE-CORRELATION FUNCTIONAL - NUMERICAL TEST FOR ATOMS AND IONS - COMMENT

Citation
B. Kohler et al., LOCAL EXCHANGE-CORRELATION FUNCTIONAL - NUMERICAL TEST FOR ATOMS AND IONS - COMMENT, Physical review. A, 49(6), 1994, pp. 5152-5155
Citations number
27
Categorie Soggetti
Physics
Journal title
ISSN journal
10502947
Volume
49
Issue
6
Year of publication
1994
Pages
5152 - 5155
Database
ISI
SICI code
1050-2947(1994)49:6<5152:LEF-NT>2.0.ZU;2-E
Abstract
Zhao and Parr [Phys. Rev. A 46, R5320 (1992)] recently introduced an e xchange-correlation functional for the local-density approximation of the density-functional theory. In this paper we report results for ato ms, molecules, and crystalline solids using their functional as well a s traditional ones. We conclude that their functional yields a better description of neither the ionization energies nor of the chemical bon d in polyatomic systems.