We present a novel implementation of the first-principles approach to molecular charge transport using the non-equilibrium Green's function formalism in combination with the ADF/BAND periodic band-structure DFT code, together with results for several example systems. As a proof of concept, we first discuss transport calculations on 1D chains of Li and Al atoms. We then present a detailed study of BDT and archetypal molecular wires from the OPE-family, sandwiched between 3D Au contacts, comparing well with results from the literature. Our implementation further allows us to make a comparison of 3D contacts with and without periodic boundary conditions, the latter being particularly useful for modeling the needle-shaped contacts used in break-junction experiments.
@article{arxiv.1403.3860,
title = {A DFT-based Molecular Transport Implementation in ADF/BAND},
author = {C. J. O. Verzijl and J. M. Thijssen},
journal= {arXiv preprint arXiv:1403.3860},
year = {2014}
}