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.
Keywords
PhysicsPerspective (graphical)Density functional theoryTheoretical physicsFocus (optics)Excited stateStatistical physicsOrbital-free density functional theoryTime-dependent density functional theoryQuantum mechanicsComputer scienceArtificial intelligence
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Publication Info
- Year
- 2008
- Type
- article
- Volume
- 80
- Issue
- 1
- Pages
- 3-60
- Citations
- 1201
- Access
- Closed
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Cite This
Stephan Kümmel,
Leeor Kronik
(2008).
Orbital-dependent density functionals: Theory and applications.
Reviews of Modern Physics
, 80
(1)
, 3-60.
https://doi.org/10.1103/revmodphys.80.3
Identifiers
- DOI
- 10.1103/revmodphys.80.3