Perspective on density functional theory

Details Perspective on density functional theory Perspective on density functional theory

2012-01-18

arxiv.org/abs/1201.3679v1

Physics

Chemical Physics

submitted to J. Chem. Phys

Scientific paper

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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