title: Quasi-Particle Self-Consistent GW for Molecules.
abstract: We present the formalism and implementation of quasi-particle self-consistent GW (qsGW) and eigenvalue only quasi-particle self-consistent GW (evGW) adapted to standard quantum chemistry packages. Our implementation is benchmarked against high-level quantum chemistry computations (coupled-cluster theory) and experimental results using a representative set of molecules. Furthermore, we compare the qsGW approach for five molecules relevant for organic photovoltaics to self-consistent GW results (scGW) and analyze the effects of the self-consistency on the ground state density by comparing calculated dipole moments to their experimental values. We show that qsGW makes a significant improvement over conventional G0W0 and that partially self-consistent flavors (in particular evGW) can be excellent alternatives.
authors.affiliation: Institute of Nanotechnology, Karlsruhe Institute of Technology , Campus North, D-76344 Karlsruhe, Germany.
authors.forename: F
authors.initials: F
authors.lastname: Kaplan
authors.affiliation: Institute of Nanotechnology, Karlsruhe Institute of Technology , Campus North, D-76344 Karlsruhe, Germany.
authors.forename: M E
authors.initials: ME
authors.lastname: Harding
authors.affiliation: Institute of Theoretical Physics, University of Regensburg , D-93040 Regensburg, Germany.
authors.forename: C
authors.initials: C
authors.lastname: Seiler
authors.affiliation: Institute of Theoretical Physics, University of Regensburg , D-93040 Regensburg, Germany.|Institute of Physical Chemistry, Karlsruhe Institute of Technology , Campus South, D-76021 Karlsruhe, Germany.
authors.forename: F
authors.initials: F
authors.lastname: Weigend
authors.affiliation: Institute of Theoretical Physics, University of Regensburg , D-93040 Regensburg, Germany.
authors.forename: F
authors.initials: F
authors.lastname: Evers
authors.affiliation: Nanoscopic Physics, Institute of Condensed Matter and Nanosciences, Université Catholique de Louvain , 1348 Louvain-la-Neuve, Belgium.
authors.forename: M J
authors.initials: MJ
authors.lastname: van Setten