Variational technique for calculating electron transport using isolated molecules

Abstract

A variational technique for calculating steady-state nonequilibrium electron transport through an isolated molecule is proposed. It is shown that the Gutzwiller trial variational wave function can be added with an auxiliary variational parameter to satisfy inhomogeneous boundary conditions. The I–V characteristic of a junction in the regime of strong Coulomb correlations is constructed that is in good agreement with the experimental data on nitrosubstituted oligo(phenyleneethynylene) molecules. A strong rise in the correlation amplification of a molecule’s magnetic susceptibility is observed near the peak in the current.