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J Chem Phys. 2012 Apr 21;136(15):150901. doi: 10.1063/1.4704546.

Perspective on density functional theory.

Author information

1
Department of Chemistry, 1102 Natural Sciences 2, University of California, Irvine, California 92697, USA.

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.

PMID:
22519306
DOI:
10.1063/1.4704546

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