# Insights into Current Limitations of Density Functional Theory

@article{Cohen2008InsightsIC, title={Insights into Current Limitations of Density Functional Theory}, author={Aron J. Cohen and Paula Mori-S{\'a}nchez and Weitao Yang}, journal={Science}, year={2008}, volume={321}, pages={792 - 794} }

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…

## 1,762 Citations

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