Perspective on density functional theory

作者：Kieron Burke · 发表于：The Journal of Chemical Physics · 年份：2012 · DOI：10.1063/1.4704546 · 被引用次数：1664 · 研究领域：Advanced Chemical Physics Studies、Machine Learning in Materials Science、Crystallography and molecular interactions

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.