期刊
JOURNAL OF CHEMICAL PHYSICS
卷 136, 期 15, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.4704546
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资金
- National Science Foundation (NSF) [CHE-1112442]
- Direct For Mathematical & Physical Scien [1112442] Funding Source: National Science Foundation
- Division Of Chemistry [1112442] Funding Source: National Science Foundation
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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