Quantum transport through nanowires: Ab initio studies using plane waves and supercells

We present a numerical scheme for an ab initio implementation of the Landauer-Büttiker theory for quantum transport by means of supercells and plane-wave basis sets. The suggested method works entirely in k-space which allows to circumvent the complicated projections onto tight-binding Hamiltonians necessary in the more common real-space approaches to quantum transport. As a first example for the usefulness of the method, we present DFT calculations of transmission functions for various one-dimensional Au nanowires. The results are discussed with respect to future extensions to metal-molecule-metal nanojunctions.