title: The GW-Method for Quantum Chemistry Applications: Theory and Implementation.
abstract: The GW-technology corrects the Kohn-Sham (KS) single particle energies and single particle states for artifacts of the exchange-correlation (XC) functional of the underlying density functional theory (DFT) calculation. We present the formalism and implementation of GW adapted for standard quantum chemistry packages. Our implementation is tested using a typical set of molecules. We find that already after the first iteration of the self-consistency cycle, G0W0, the deviations of quasi-particle energies from experimental ionization potentials and electron affinities can be reduced by an order of magnitude against those of KS-DFT using GGA or hybrid functionals. Also, we confirm that even on this level of approximation there is a considerably diminished dependency of the G0W0-results on the XC-functional of the underlying DFT.
authors.affiliation: Institute of Nanotechnology, Karlsruhe Institute of Technology , P.O. Box 3640, D-76021 Karlsruhe, Germany.
authors.forename: M J
authors.initials: MJ
authors.lastname: van Setten
authors.affiliation: Institute of Nanotechnology, Karlsruhe Institute of Technology , P.O. Box 3640, D-76021 Karlsruhe, Germany.|Institute of Physical Chemistry, Karlsruhe Institute of Technology , P.O. Box 3640, D-76021 Karlsruhe, Germany.
authors.forename: F
authors.initials: F
authors.lastname: Weigend
authors.affiliation: Institute of Nanotechnology, Karlsruhe Institute of Technology , P.O. Box 3640, D-76021 Karlsruhe, Germany.|Institute of Theoretical Condensed Matter, Karlsruhe Institute of Technology , P.O. Box 3640, D-76021 Karlsruhe, Germany.
authors.forename: F
authors.initials: F
authors.lastname: Evers