Abstract
Density functional theory of electronic structure is widely and successfully applied in simulations throughout engineering and sciences. However, for many predicted properties, there are spectacular failures that can be traced to the delocalization error and static correlation error of commonly used approximations. These errors can be characterized and understood through the perspective of fractional charges and fractional spins introduced recently. Reducing these errors will open new frontiers for applications of density functional theory.
Keywords
Density functional theorySpinsDelocalized electronStatistical physicsPerspective (graphical)Computer scienceFunctional theoryCurrent (fluid)Theoretical physicsPhysicsQuantum mechanicsArtificial intelligenceCondensed matter physics
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Publication Info
- Year
- 2008
- Type
- article
- Volume
- 321
- Issue
- 5890
- Pages
- 792-794
- Citations
- 2418
- Access
- Closed
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Cite This
Aron J. Cohen,
Paula Mori‐Sánchez,
Weitao Yang
(2008).
Insights into Current Limitations of Density Functional Theory.
Science
, 321
(5890)
, 792-794.
https://doi.org/10.1126/science.1158722
Identifiers
- DOI
- 10.1126/science.1158722