Ab-initio study of transport in the Coulomb-blockade regime

Here we report a new ab-initio model for molecular conductance in the Coulomb blockade regime using unrestricted Hartree-Fock theory within the non-equilibrium Greens function (NEGF) formalism. We demonstrate calculations on recent experimentally studied transition metal complexes, studying the effect of gating on current and the corresponding Coulomb blockade effects.