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Insights into current limitations of density functional theory.

Aron J Cohen1, Paula Mori-Sánchez, Weitao Yang

  • 1Department of Chemistry, Duke University, Durham, NC 27708, USA.

Science (New York, N.Y.)
|August 9, 2008
PubMed
Summary

Density functional theory (DFT) simulations face failures due to delocalization and static correlation errors. Understanding these errors via fractional charges and spins can improve DFT accuracy for wider applications.

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