Modelling of inelastic effects in molecular electronics

Abstract

Ab initio modeling of molecular electronics is nowadays routinely performed by combining the Density Functional Theory (DFT) and Nonequilibrium Green function (NEGF) techniques. This method has its roots in the current formula given by Meir and Wingreen, and we discuss some applications and accompanying pitfalls and restrictions of this approach. Quite recently papers have begun to appear where inelastic effects are considered, and we illustrate these new developments by describing our own work on transport in atomic gold wires.

Review talk submitted to "Progress in Nonequilibrium Green's Functions III", August 22 - 25 (2005), Kiel, Germany

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Cited by in corpus (8)

• Full counting statistics of vibrationally-assisted electronic conduction: transport and fluctuations of the thermoelectric efficiency
• Green function techniques in the treatment of quantum transport at the molecular scale
• Nonequilibrium resonant spectroscopy of molecular vibrons
• Charge-memory polaron effect in molecular junctions
• Edge state effects in junctions with graphene electrodes
• Steady state conductance in a double quantum dot array: The nonequilibrium equation-of-motion Green function approach
• Many-body localized molecular orbital approach to molecular transport
• Applying the extended molecule approach to correlated electron transport: important insight from model calculations