密度泛函理论
透视图(图形)
多样性(控制论)
计算机科学
管理科学
纳米技术
统计物理学
理论物理学
计算化学
理论计算机科学
化学
材料科学
物理
人工智能
工程类
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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