Ab initio electrical conductance of a molecular wire

摘要

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-C_3-jellium system.