AN ITERATION SCHEME FOR CALCULATING TRANSPORT PROPERTIES OF MOLECULAR SYSTEMS

Abstract

An iteration method of functional theory is used to solve Poisson equation self-consistently in order to determine the retarded and advanced Green's function of a molecular system. The approach is demonstrated using a system with a spherical potential. The retarded and advanced Green's functions are calculated and the determined current–voltage results compare well with experimental data for the system involving Coulomb potential. The approach is expected to find wide applications in general systems.