Fock Space formulation for Nanoscale transport

Abstract

In this paper we present a general formulation for electronic transport that combines strong correlation effects with broadening and quantum coherence, and illustrate it with a simple example ("spin blockade") that clearly demonstrates all three effects. The standard master equation method for Coulomb blockade captures the first effect, while a number of different approaches such as the non-equilibrium Green function (NEGF) method are available for handling the last two. But there is a need for a method that captures all three and in this paper we propose an approach that appears to fulfill this need. The equations look similar to the NEGF formalism but one basic distinction is that all quantities (like the Hamiltonian) appearing in our formalism are defined in Fock space and as such are matrices of dimension (2^N by 2^N), N being the number of basis functions describing the one-electron Hilbert space. Similar quantities appearing in the NEGF formalism are of dimension (N by N). Other important differences arise from the fact that in Fock space there is no need to include the exclusion principle explicitly and that elastic processes in one-electron space look like inelastic processes in Fock space. A simple numerical example is presented to show that our approach includes strong electron-electron interaction, broadening due to coupling to contacts and quantum coherence effects due to spin polarization in directions other than the z-direction. The basic equations for this "Fock space Green's function" (FSGF) are quite general and should be applicable to more interesting and exotic transport problems involving the entanglement of many-electron states. How effective it will be remains to be assessed for different problems, but our preliminary results for the Kondo peak look encouraging.