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

Cluster-based density-functional approach to quantum transport through molecular and atomic contacts