DENSITY-FUNCTIONAL THEORY OF THE ELECTRONIC-STRUCTURE OF MOLECULES

被引：866

作者：

PARR, RG ^{[1
]}

YANG, WT ^{[1
]}

机构：

[1] DUKE UNIV, DEPT CHEM, DURHAM, NC 27708 USA

来源：

ANNUAL REVIEW OF PHYSICAL CHEMISTRY | 1995年 / 46卷

关键词：

MOLECULAR MODELING; COMPUTATIONAL CHEMISTRY; COMPUTATIONAL PHYSICS; MANY-BODY METHODS; ELECTRON CORRELATION;

D O I：

10.1146/annurev.pc.46.100195.003413

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Recent fundamental advances in the density-functional theory of electronic structure are summarized. Emphasis is given to four aspects of the subject: (a) tests of functionals, (b) new methods for determining accurate exchange-correlation functionals, (c) linear scaling methods, and (d) developments in the description of chemical reactivity.

引用

页码：701 / 728

页数：28

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