Density functional calculations of nanoscale conductance

Max Koentopp, Connie Chang, Kieron Burke, Roberto Car

Research output: Contribution to journalArticle

131 Scopus citations

Abstract

Density functional calculations for the electronic conductance of single molecules are now common. We examine the methodology from a rigorous point of view, discussing where it can be expected to work, and where it should fail. When molecules are weakly coupled to leads, local and gradient-corrected approximations fail, as the Kohn-Sham levels are misaligned. In the weak bias regime, exchange-correlation corrections to the current are missed by the standard methodology. For finite bias, a new methodology for performing calculations can be rigorously derived using an extension of time-dependent current density functional theory from the Schrödinger equation to a master equation.

Original languageEnglish (US)
Article number083203
JournalJournal of Physics Condensed Matter
Volume20
Issue number8
DOIs
StatePublished - Feb 27 2008

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics

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