Insights into current limitations of density functional theory.

Journal Article (Journal Article)

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.

Full Text

Duke Authors

Cited Authors

  • Cohen, AJ; Mori-Sánchez, P; Yang, W

Published Date

  • August 2008

Published In

Volume / Issue

  • 321 / 5890

Start / End Page

  • 792 - 794

PubMed ID

  • 18687952

Electronic International Standard Serial Number (EISSN)

  • 1095-9203

International Standard Serial Number (ISSN)

  • 0036-8075

Digital Object Identifier (DOI)

  • 10.1126/science.1158722


  • eng