Nonequilibrium steady state transport via the reduced density matrix operator

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

Research output: Contribution to journalArticlepeer-review

53 Scopus citations

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
StatePublished - 2009

Funding

FundersFunder number
DoD MURI
German Israel Foundation
National Science Foundation
Materials Research Science and Engineering Center, Harvard University
European Research Council
Israel Science Foundation

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