First-principles description of charge transfer in donor-acceptor compounds from self-consistent many-body perturbation theory
First-principles description of charge transfer in donor-acceptor compounds from self-consistent many-body perturbation theory
We investigate charge transfer in prototypical molecular donor-acceptor compounds using hybrid density functional theory (DFT) and the $GW$ approximation at the perturbative level (${G}_{0}{W}_{0}$) and at full self-consistency (sc-$GW$). For the systems considered here, no charge transfer should be expected at large intermolecular separation according to photoemission experiments and accurate …