# Molecular transport calculations with Wannier functions

Source: [Molecular transport calculations with Wannier functions](<https://www.sota2.com/research/paper/68fa26e92c2a3760193be77f>)

Collection index: [llms.txt](<https://www.sota2.com/research/llms.txt>)

Data updated: 2025-10-24T11:41:31.680Z

Authors: K. S. Thygesen, K. W. Jacobsen

Published: 2005-01-11T10:07:45.000Z

## 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.

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## Original sources and implementation

[Original paper](<https://arxiv.org/abs/cond-mat/0501238>)

[PDF](<https://arxiv.org/pdf/cond-mat/0501238.pdf>)