title: Benchmark of GW Approaches for the GW100 Test Set.
abstract: For the recent GW100 test set of molecular ionization energies, we present a comprehensive assessment of different GW methodologies: fully self-consistent GW (scGW), quasiparticle self-consistent GW (qsGW), partially self-consistent GW0(scGW0), perturbative GW (G0W0), and optimized G0W0based on the minimization of the deviation from the straight-line error (DSLE-min GW). We compare our GW calculations to coupled-cluster singles, doubles, and perturbative triples [CCSD(T)] reference data for GW100. We find scGW and qsGW ionization energies in excellent agreement with CCSD(T), with discrepancies typically smaller than 0.3 eV (scGW) and 0.2 eV (qsGW), respectively. For scGW0and G0W0the deviation from CCSD(T) is strongly dependent on the starting point. We further relate the discrepancy between the GW ionization energies and CCSD(T) to the deviation from straight line error (DSLE). In DSLE-minimized GW calculations, the DSLE is significantly reduced, yielding a systematic improvement in the description of the ionization energies.
authors.affiliation: Department of Materials, University of Oxford , Parks Road, Oxford OX1 3PH, United Kingdom.
authors.forename: Fabio
authors.initials: F
authors.lastname: Caruso
authors.affiliation: Theoretical Physics IV, University of Bayreuth , D-95440 Bayreuth, Germany.
authors.forename: Matthias
authors.initials: M
authors.lastname: Dauth
authors.affiliation: Nanoscopic Physics, Institute of Condensed Matter and Nanosciences, Université Catholique de Louvain , 1348 Louvain-la-Neuve, Belgium.
authors.forename: Michiel J
authors.initials: MJ
authors.lastname: van Setten
authors.affiliation: COMP/Department of Applied Physics, Aalto University , P.O. Box 11100, Aalto FI-00076, Finland.
authors.forename: Patrick
authors.initials: P
authors.lastname: Rinke