Modelling of inelastic effects in molecular electronics

Details Modelling of inelastic effects in molecular electronics Modelling of inelastic effects in molecular electronics

2005-10-10

arxiv.org/abs/cond-mat/0510229v1

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

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

Scientific paper

10.1088/1742-6596/35/1/029

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.

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