Direct method for optimized effective potentials in density-functional theory

被引：261

作者：

Yang, WT ^{[1
]}

Wu, Q ^{[1
]}

机构：

[1] Duke Univ, Dept Chem, Durham, NC 27708 USA

来源：

PHYSICAL REVIEW LETTERS | 2002年 / 89卷 / 14期

基金：

美国国家科学基金会; 中国国家自然科学基金;

关键词：

D O I：

10.1103/PhysRevLett.89.143002

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The conventional optimized effective potential method is based on a difficult-to-solve integral equation. In the new method, this potential is constructed as a sum of a fixed potential and a linear combination of basis functions. The energy derivatives with respect to the coefficients of the linear combination are obtained. This enables calculations by optimization methods. Accurate atomic and molecular calculations with Gaussian basis sets are presented for exact exchange functionals. This efficient and accurate method for the optimized effective potential should play an important role in the development and application of density functionals.

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页数：4

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