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
收藏
页码：701 / 728
页数：28
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