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

被引:153
|
作者
Wang, YA [1 ]
Govind, N [1 ]
Carter, EA [1 ]
机构
[1] Univ Calif Los Angeles, Dept Biochem & Chem, Los Angeles, CA 90095 USA
关键词
D O I
10.1103/PhysRevB.58.13465
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We present an improvement over the Wang-Teter, Perrot, and Smargiassi-Madden kinetic-energy functionals without going beyond linear-response theory and 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 larger than one can study by traditional Kohn-Sham methods are demonstrated. [S0163-1829(98)00244-6].
引用
收藏
页码:13465 / 13471
页数:7
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