Perspective on density functional theory

2012/01/18 by Kieron Burke · 4 citations
Physics and Astronomy · #cond-mat.other #physics.chem-ph

paper · pdf · doi:10.1063/1.4704546

submitted to J. Chem. Phys

arxiv created 2012/01/18 · arxiv updated 2015/06/03

Abstract

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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