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Approximate Density Functionals: Which Should I Choose?

  1. Dmitrij Rappoport,
  2. Nathan R. M. Crawford,
  3. Filipp Furche,
  4. Kieron Burke

Published Online: 15 DEC 2011

DOI: 10.1002/9781119951438.eibc0380

Encyclopedia of Inorganic and Bioinorganic Chemistry

Encyclopedia of Inorganic and Bioinorganic Chemistry

How to Cite

Rappoport, D., Crawford, N. R. M., Furche, F. and Burke, K. 2011. Approximate Density Functionals: Which Should I Choose?. Encyclopedia of Inorganic and Bioinorganic Chemistry. .

Author Information

  1. University of California, Irvine, CA, USA

Publication History

  1. Published Online: 15 DEC 2011

Abstract

Density functional methods have a long tradition in inorganic and bioinorganic chemistry. We introduce the density functional machinery and give an overview of most popular approximate exchange-correlation (XC) functionals. We present comparisons of density functionals for energies, structures, and reaction barriers of inorganic and bioinorganic systems, giving guidance on the title question. New development directions and current trends in density functional theory (DFT) are reviewed.

Keywords:

  • density functional theory;
  • exchange-correlation functionals;
  • computational benchmarks;
  • transition metal complexes;
  • metal clusters;
  • periodic solids;
  • molecular structures;
  • reaction energies