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

This paper show a novel implementation of the GW correction applied to DFTB method and show its applications to molecular systems sandwiched in-between electrodes to obtain a first-principle correction of the electron-electron interaction energy. The resulting self-energy is used to correct the system GF and to obtain a correction of the tunneling current, behind DFT.