Insights into current limitations of density functional theory

被引：2111

作者：

Cohen, Aron J. ^{[1
]}

Mori-Sanchez, Paula ^{[1
]}

Yang, Weitao ^{[1
]}

机构：

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

来源：

SCIENCE | 2008年 / 321卷 / 5890期

关键词：

D O I：

10.1126/science.1158722

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

Density functional theory of electronic structure is widely and successfully applied in simulations throughout engineering and sciences. However, for many predicted properties, there are spectacular failures that can be traced to the delocalization error and static correlation error of commonly used approximations. These errors can be characterized and understood through the perspective of fractional charges and fractional spins introduced recently. Reducing these errors will open new frontiers for applications of density functional theory.

引用

收藏

页码：792 / 794

页数：3

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