Perspective on density functional theory
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.
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关键词：
General or Review/ density functional theory/ electronic structure problems computational cost density functional theory/ A3120J Local density approximation (atoms and molecules)
DOI：
10.1063/1.4704546
被引量：
年份：
2012
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