Pecchia, A.; Di Carlo, A.; Gagliardi, A.; Niehaus, T.A.; Frauenheim, T.
Atomistic Simulation of 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.
Computational Electronics, 2004. IWCE-10 2004. Abstracts. 10th International Workshop on
Kongress / Zusatzinformationen:
West Lafayette IN USA, Oct 24 - 27, 2004
Journal of Computational Electronics, 4, 79 (2005).