A quasi-classical mapping approach to vibrationally coupled electron transport in molecular junctions

Bin Li, Eli Y. Wilner, Michael Thoss, Eran Rabani, William H. Miller

Research output: Contribution to journalArticlepeer-review

Abstract

We develop a classical mapping approach suitable to describe vibrationally coupled charge transport in molecular junctions based on the Cartesian mapping for many-electron systems [B. Li and W. H. Miller, J. Chem. Phys. 137, 154107 (2012)]. To properly describe vibrational quantum effects in the transport characteristics, we introduce a simple transformation rewriting the Hamiltonian in terms of occupation numbers and use a binning function to facilitate quantization. The approach provides accurate results for the nonequilibrium Holstein model for a range of bias voltages, vibrational frequencies, and temperatures. It also captures the hallmarks of vibrational quantum effects apparent in step-like structure in the current-voltage characteristics at low temperatures as well as the phenomenon of Franck-Condon blockade.

Original languageEnglish
Article number104110
JournalJournal of Chemical Physics
Volume140
Issue number10
DOIs
StatePublished - 14 Mar 2014

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