Dresden 2014 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 7: Focussed Session: Frontiers of Electronic Structure Theory - Non-equilibrium Phenomena at the Nano-scale
O 7.1: Topical Talk
Montag, 31. März 2014, 10:30–11:00, TRE Ma
Molecular junction transport: some theoretical and computational considerations — •Mark Ratner1 and Matthew Reuter2 — 1Chemistry, Northwestern University, Evanston Illinois 60208 USA — 2Chemistry, Northwestern University, Evanston Illinois 60208 USA
Following the development of break junction techniques, and very elegant measurements by many labs worldwide, the understanding of the community for single molecule transport junctions on the experimental side has been very nicely unified. While there are still challenges, interpretations of the transport (and indeed of some second-order response properties) is now quite sophisticated.
There have been major advances in the computational approaches also, and in many cases, computations and measurements can be compared quantitatively. But there are some remaining difficulties in the computational and theoretical approaches, and this talk will discuss a few of them.
The topics addressed will be: single molecule aspects, histograms and their usage, time-dependence of the transport, and ghost transmission and computational accuracy.