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Orbital-dependent density functionals: Theory and applications

Stephan Kümmel* and Leeor Kronik†

Stephan Kümmel*

  • Physikalisches Institut, Universität Bayreuth, D-95440 Bayreuth, Germany

Leeor Kronik†

  • Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 76100, Israel

  • *stephan.kuemmel@uni-bayreuth.de
  • †leeor.kronik@weizmann.ac.il
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Rev. Mod. Phys. 80, 3 – Published 2 January, 2008

DOI: https://doi.org/10.1103/RevModPhys.80.3

Abstract

This review provides a perspective on the use of orbital-dependent functionals, which is currently considered one of the most promising avenues in modern density-functional theory. The focus here is on four major themes: the motivation for orbital-dependent functionals in terms of limitations of semilocal functionals; the optimized effective potential as a rigorous approach to incorporating orbital-dependent functionals within the Kohn-Sham framework; the rationale behind and advantages and limitations of four popular classes of orbital-dependent functionals; and the use of orbital-dependent functionals for predicting excited-state properties. For each of these issues, both formal and practical aspects are assessed.

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Rev. Mod. Phys. 80, 3– Published 2 January, 2008

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