Molecular conduction: Do time-dependent simulations tell you more than the Landauer approach?

C.G. Sanchez, M. Stamenova, S. Sanvito, D.R. Bowler, A.P. Horsfield, Tchavdar Todorov

Research output: Contribution to journalArticlepeer-review

60 Citations (Scopus)

Abstract

A dynamical method for simulating steady-state conduction in atomic and molecular wires is presented which is both computationally and conceptually simple. The method is tested by calculating the current-voltage spectrum of a simple diatomic molecular junction, for which the static Landauer approach produces multiple steady-state solutions. The dynamical method quantitatively reproduces the static results and provides information on the stability of the different solutions. (c) 2006 American Institute of Physics.
Original languageEnglish
Article number214708
Pages (from-to)214708-214708
Number of pages1
JournalJournal of Chemical Physics
Volume124
Issue number21
DOIs
Publication statusPublished - 07 Jun 2006

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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