Molecular transport calculations with Wannier functions

Details Molecular transport calculations with Wannier functions Molecular transport calculations with Wannier functions

2005-01-11

arxiv.org/abs/cond-mat/0501238v1

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

15 pages, 12 figures, submitted to Chemical Physics

Scientific paper

10.1016/j.chemphys.2005.05.032

We present a scheme for calculating coherent electron transport in atomic-scale contacts. The method combines a formally exact Green's function formalism with a mean-field description of the electronic structure based on the Kohn-Sham scheme of density functional theory. We use an accurate plane-wave electronic structure method to calculate the eigenstates which are subsequently transformed into a set of localized Wannier functions (WFs). The WFs provide a highly efficient basis set which at the same time is well suited for analysis due to the chemical information contained in the WFs. The method is applied to a hydrogen molecule in an infinite Pt wire and a benzene-dithiol (BDT) molecule between Au(111) surfaces. We show that the transmission function of BDT in a wide energy window around the Fermi level can be completely accounted for by only two molecular orbitals.

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