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We present theoretical calculations of quasiparticle energies in closed-shell molecules using the GW method. We compare three different approaches: a full-frequency $G_0W_0$ (FF-$G_0W_0$) method with density functional theory (DFT-PBE) used as a starting mean field; a full-frequency $GW_0$ (FF-$GW_0$) method where the interacting Greens function is approximated by replacing the DFT energies with self-consistent quasiparticle energies or Hartree-Fock energies; and a $G_0W_0$ method with a Hybertsen-Louie generalized plasmon-pole model (HL GPP-$G_0W_0$). While the latter two methods lead to good agreement with experimental ionization potentials and electron affinities for methane, ozone, and beryllium oxide molecules, FF-$G_0W_0$ results can differ by more than one electron volt from experiment. We trace this failure of the FF-$G_0W_0$ method to the occurrence of incorrect self-energy poles describing shake-up processes in the vicinity of the quasiparticle energies.
We present quasiparticle (QP) energies from fully self-consistent $GW$ (sc$GW$) calculations for a set of prototypical semiconductors and insulators within the framework of the projector-augmented wave methodology. To obtain converged results, both f
The search for new materials, based on computational screening, relies on methods that accurately predict, in an automatic manner, total energy, atomic-scale geometries, and other fundamental characteristics of materials. Many technologically importa
A new implementation of the GW approximation (GWA) based on the all-electron Projector-Augmented-Wave method (PAW) is presented, where the screened Coulomb interaction is computed within the Random Phase Approximation (RPA) instead of the plasmon-pol
We develop the plasmon-pole approximation (PPA) theory for calculating the carrier self-energy of extrinsic graphene as a function of doping density within analytical approximations to the $GW$ random phase approximation ($GW$-RPA). Our calculated se
Within the framework of the full potential projector-augmented wave methodology, we present a promising low-scaling $GW$ implementation. It allows for quasiparticle calculations with a scaling that is cubic in the system size and linear in the number