Perspective on density functional theory

被引:1293
作者
Burke, Kieron [1 ]
机构
[1] Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA
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]
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收藏
页数:9
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