New Method For First Principles Modeling Of Electron Transport Through Nanoelectronic Devices

摘要

In this paper we present a new theoretical method for modeling electron transport through nanostructures under non-equilibrium conditions. The electronic structure of the nanostructures are modeled from first principles and are described selfconsistently under the non-equilibrium conditions by means of a Green's function technique. The method is used to calculate the electron transport through benzene-dithiolate connected to two gold chains.