Perspective on density functional theory

被引：1284

作者：

Burke, Kieron ^{[1
]}

机构：

[1] Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2012年 / 136卷 / 15期

基金：

美国国家科学基金会;

关键词：

FRACTIONALLY OCCUPIED STATES; ELECTRONIC EXCITATIONS; NOBEL LECTURE; THOMAS-FERMI; METAL OXIDES; EXCHANGE; ACCURATE; APPROXIMATION; COMPLEXES; ENERGIES;

D O I：

10.1063/1.4704546

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：

Density functional theory (DFT) is an incredible success story. The low computational cost, combined with useful (but not yet chemical) accuracy, has made DFT a standard technique in most branches of chemistry and materials science. Electronic structure problems in a dazzling variety of fields are currently being tackled. However, DFT has many limitations in its present form: too many approximations, failures for strongly correlated systems, too slow for liquids, etc. This perspective reviews some recent progress and ongoing challenges. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4704546]

引用

页数：9

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