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.Comment: 15 pages, 12 figures, submitted to Chemical Physic