Towards a theoretical description of molecular junctions in the Coulomb blockade regime based on density functional theory
Abstract
Non-equilibrium Greens function techniques (NEGF) combined with Density Functional Theory (DFT) calculations have become a standard tool for the description of electron transport through single molecule nano-junctions in the coherent tunneling regime. However, the applicability of these methods for transport in the Coulomb blockade (CB) regime is still under debate. We present here NEGF-DFT calculations performed on simple model systems in the presence of an effective gate potential. The results show that: i) the CB addition energies can be predicted with such an approach with reasonable accuracy; ii) neither the magnitude of the Kohn-Sham gap nor the lack of a derivative discontinuity in the exchange-correlation functional represent a problem for this purpose.
Keywords
Cite
@article{arxiv.0803.3886,
title = {Towards a theoretical description of molecular junctions in the Coulomb blockade regime based on density functional theory},
author = {R. Stadler and V. Geskin and J. Cornil},
journal= {arXiv preprint arXiv:0803.3886},
year = {2009}
}