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 Citations (Scopus)

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

Fingerprint

Molecular electronics
molecular electronics
functionals
Ground state
Density functional theory
Impurities
occupation
broken symmetry
density functional theory
magnetic permeability
impurities
Temperature
ground state
approximation
temperature

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

Accuracy of density functionals for molecular electronics : The Anderson junction. / Liu, Zhen Fei; Bergfield, Justin P.; Burke, Kieron; Stafford, Charles A.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 85, No. 15, 155117, 09.04.2012.

Research output: Contribution to journalArticle

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