Atomistic simulation of the electronic transport in organic nanostructures: Electron-phonon and electron-electron interactions
Di Carlo A
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The evaluation of the electron-phonon interactions in molecular systems was carried out with the formalism of non-equilibrium Green's function approach (NEGF). The electron-phonon coupling was derived from the density-functional tight-binding (DFTB) Hamiltonian. The GW correction implemented to DFTB method was applied to molecular systems sandwitched in-between electrodes to obtain a first-principle correction of the e-e interaction energy. The resulting self-energy was used to correct the system GF and to obtain a correction of the tunneling current.
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