Molecular transport calculations with Wannier Functions

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Abstract

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. (c) 2005 Elsevier B.V. All rights reserved.
Original languageEnglish
JournalChemical Physics
Volume319
Issue number1-3
Pages (from-to)111-125
ISSN0301-0104
DOIs
Publication statusPublished - 2005

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