Zero-bias molecular electronics: Exchange-correlation corrections to Landauer's formula

By Kieron Burke, M. Koentopp, F. Evers. 2005

132 citations recorded by the source corpus.

Institute of Nanotechnology, Forschungszentrum Karlsruhe, 76021 Karlsruhe, Germany(Dated: February 2, 2008)We show, that standard first principles calculations of transport through single molecules missexchange-correlation corrections to the Landauer formula—the conductance is calculated at theHartree level. Furthermore, the lack of derivative discontinuity in approximations can cause largeerrors for molecules weakly coupled to the electrodes. From Kubo response theory, both the Lan-dauer formula and these corrections in the limit of zero bias are derived and calculations presented.

Subfields: Atomic and Molecular Physics, and Optics, Electrical and Electronic Engineering, Electrochemistry

View Paper: https://www.semanticscholar.org/paper/9da27c76d75788a5820b8c2bcdcda51b69b29369

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In Atomic and Molecular Physics, and Optics

1. L. Venkataraman
2. Jeffrey B. Neaton
3. Steven G. Louie
4. M. Steigerwald
5. Feliciano Giustino

In Electrical and Electronic Engineering

1. L. Venkataraman
2. Steven G. Louie
3. M. Steigerwald

Citations in the corpus

• Mechanically controlled binary conductance switching of a single-molecule junction. (2009, background): “with the result that the calculated conductance values were too larg”