Ab initio electrical conductance of a molecular wire

A method is developed for computing the direct current and alternating current conductance of molecular wires at small bias. The basic ingredients are: linear response theory, time-dependent density functional theory, imaginary potentials, and a jellium model for the metallic leads. The theory is capable of incorporating the effect of realistic charge distributions in the system and electron- electron correlation. We demonstrate the method on the jellium-C3-jellium system. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem 91: 524 -532, 2003