Atomistic simulation of the electronic transport in organic nanostructures: Electron-phonon and electron-electron interactions

Non-equilibrium Green's functions formalism is used to study the influence of molecular vibrations on the current through a benzodithiolate molecule sandwiched in between Cu contacts. Incoherent tunneling and power dissipation in the molecular junction is analyzed in detail. We develop an efficient scheme for quasiparticle correction to the DFT states based on the GW theory. The method is applied to the investigation of tunneling current through the same molecule. We show that the HOMO-LUMO gap renormalization results in a decrease of tunneling current by up to one order of magnitude. The importance of quasiparticle corrections in conjunction to power dissipation analysis is discusse