  We present a cluster-based density-functional approach to model charge
transport through molecular and atomic contacts. The electronic structure of
the contacts is determined in the framework of density functional theory, and
the parameters needed to describe transport are extracted from finite clusters.
A similar procedure, restricted to nearest-neighbor interactions in the
electrodes, has been presented by Damle et al. [Chem. Phys. 281, 171 (2002)].
Here, we show how to systematically improve the description of the electrodes
by extracting bulk parameters from sufficiently large metal clusters. In this
way we avoid problems arising from the use of nonorthogonal basis functions.
For demonstration we apply our method to electron transport through Au contacts
with various atomic-chain configurations and to a single-atom contact of Al.

Mesoscale and Nanoscale Physics;Materials Science