Nonequilibrium steady state transport via the reduced density matrix operator

Joseph E. Subotnik, Thorsten Hansen, Mark A Ratner, Abraham Nitzan

Research output: Contribution to journalArticle

37 Citations (Scopus)

Abstract

We present a very simple model for numerically describing the steady state dynamics of a system interacting with continua of states representing a bath. Our model can be applied to equilibrium and nonequilibrium problems. For a one-state system coupled to two free electron reservoirs, our results match the Landauer formula for current traveling through a molecule. More significantly, we can also predict the nonequilibrium steady state population on a molecule between two out-of-equilibrium contacts. While the method presented here is for one-electron Hamiltonians, we outline how this model may be extended to include electron-electron interactions and correlations, an approach which suggests a connection between the conduction problem and the electronic structure problem.

Original languageEnglish
Article number144105
JournalJournal of Chemical Physics
Volume130
Issue number14
DOIs
Publication statusPublished - 2009

Fingerprint

operators
Electron-electron interactions
Hamiltonians
Molecules
Electrons
free electrons
Electronic structure
molecules
baths
electron scattering
electrons
electronic structure
continuums
conduction

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Nonequilibrium steady state transport via the reduced density matrix operator. / Subotnik, Joseph E.; Hansen, Thorsten; Ratner, Mark A; Nitzan, Abraham.

In: Journal of Chemical Physics, Vol. 130, No. 14, 144105, 2009.

Research output: Contribution to journalArticle

Subotnik, Joseph E. ; Hansen, Thorsten ; Ratner, Mark A ; Nitzan, Abraham. / Nonequilibrium steady state transport via the reduced density matrix operator. In: Journal of Chemical Physics. 2009 ; Vol. 130, No. 14.
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