Accuracy of density functionals for molecular electronics: The Anderson junction

Zhen Fei Liu, Justin P. Bergfield, Kieron Burke, Charles A. Stafford

Research output: Contribution to journalArticle

21 Scopus citations

Abstract

The exact ground-state exchange-correlation functional of Kohn-Sham density functional theory yields the exact transmission through an Anderson junction at zero bias and temperature. The exact impurity charge susceptibility is used to construct the exact exchange-correlation potential. We analyze the successes and limitations of various types of approximations, including smooth and discontinuous functionals of the occupation, as well as symmetry-broken approaches.

Original languageEnglish (US)
Article number155117
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume85
Issue number15
DOIs
StatePublished - Apr 9 2012

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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