A density functional method for the calculation of the zero‐voltage conductance of molecular electronic devices

Molecular electronics poses a new challenge to density functional theory. The key property of molecular electronic devices is their conductance g. Here we propose a new strategy for the calculation of g employing Kohn–Sham density functional theory. We illustrate our approach by studying the conductance of short gold wires that are one atom in diameter. In agreement with recent experiments, we obtain conductance variations with the number of atoms in the wire. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005