Density functional theory of the electrical conductivity of molecular devices

Kieron Burke, Roberto Car, Ralph Gebauer

Research output: Contribution to journalArticle

121 Scopus citations

Abstract

Time-dependent density functional theory is extended to include dissipative systems evolving under a master equation, providing a Hamiltonian treatment for molecular electronics. For weak electric fields, the isothermal conductivity is shown to match the adiabatic conductivity, thereby recovering the Landauer result.

Original languageEnglish (US)
Article number146803
JournalPhysical review letters
Volume94
Issue number14
DOIs
StatePublished - Apr 15 2005

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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