Insights into Current Limitations of Density Functional Theory
Top Cited Papers
- 8 August 2008
- journal article
- special perspectives
- Published by American Association for the Advancement of Science (AAAS) in Science
- Vol. 321 (5890), 792-794
- https://doi.org/10.1126/science.1158722
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
This publication has 19 references indexed in Scilit:
- Development of exchange-correlation functionals with minimal many-electron self-interaction errorThe Journal of Chemical Physics, 2007
- Many-electron self-interaction error in approximate density functionalsThe Journal of Chemical Physics, 2006
- Self-Interaction Errors in Density-Functional Calculations of Electronic TransportPhysical Review Letters, 2005
- Exact Exchange-Correlation Treatment of Dissociatedin Density Functional TheoryPhysical Review Letters, 2001
- Nobel Lecture: Electronic structure of matter—wave functions and density functionalsReviews of Modern Physics, 1999
- Generalized Gradient Approximation Made SimplePhysical Review Letters, 1996
- Development of the Colle-Salvetti correlation-energy formula into a functional of the electron densityPhysical Review B, 1988
- Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the EnergyPhysical Review Letters, 1982
- Self-interaction correction to density-functional approximations for many-electron systemsPhysical Review B, 1981
- Self-Consistent Equations Including Exchange and Correlation EffectsPhysical Review B, 1965