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

来源：

PHYSICAL REVIEW B | 1998年 / 58卷 / 20期

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

页码：13465 / 13471

页数：7

共 50 条

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