title: GW100: Benchmarking G0W0 for Molecular Systems.
abstract: We present the GW100 set. GW100 is a benchmark set of the ionization potentials and electron affinities of 100 molecules computed with the GW method using three independent GW codes and different GW methodologies. The quasi-particle energies of the highest-occupied molecular orbitals (HOMO) and lowest-unoccupied molecular orbitals (LUMO) are calculated for the GW100 set at the G0W0@PBE level using the software packages TURBOMOLE, FHI-aims, and BerkeleyGW. The use of these three codes allows for a quantitative comparison of the type of basis set (plane wave or local orbital) and handling of unoccupied states, the treatment of core and valence electrons (all electron or pseudopotentials), the treatment of the frequency dependence of the self-energy (full frequency or more approximate plasmon-pole models), and the algorithm for solving the quasi-particle equation. Primary results include reference values for future benchmarks, best practices for convergence within a particular approach, and average error bars for the most common approximations.
authors.affiliation: Nanoscopic Physics, Institute of Condensed Matter and Nanosciences, Université Catholique de Louvain , Louvain-la-Neuve, 1348, Belgium.|Institute of Nanotechnology and 3Institute of Physical Chemistry, Karlsruhe Institute of Technology Campus North , Karlsruhe, 76344 Germany.
authors.forename: Michiel J
authors.initials: MJ
authors.lastname: van Setten
authors.affiliation: Fritz-Haber-Institut der Max-Planck-Gesellschaft , Berlin, 14195, Germany.|Department of Materials, University of Oxford , Oxford, OX1 3PH, United Kingdom.
authors.forename: Fabio
authors.initials: F
authors.lastname: Caruso
authors.affiliation: Department of Electrical and Computer Engineering, Department of Physics, Division of Materials Science and Engineering, Boston University , Boston, Massachusetts 02215, United States.
authors.forename: Sahar
authors.initials: S
authors.lastname: Sharifzadeh
authors.affiliation: Fritz-Haber-Institut der Max-Planck-Gesellschaft , Berlin, 14195, Germany.|Key Laboratory of Quantum Information, University of Science and Technology of China , Hefei, 230026, China.
authors.forename: Xinguo
authors.initials: X
authors.lastname: Ren
authors.affiliation: Fritz-Haber-Institut der Max-Planck-Gesellschaft , Berlin, 14195, Germany.
authors.forename: Matthias
authors.initials: M
authors.lastname: Scheffler
authors.affiliation: School of Applied Mathematics, Central University of Finance and Economics , Beijing, China.
authors.forename: Fang
authors.initials: F
authors.lastname: Liu
authors.affiliation: Department of Physics, University of California , Berkeley, California 94720, United States.
authors.forename: Johannes
authors.initials: J
authors.lastname: Lischner
authors.forename: Lin
authors.initials: L
authors.lastname: Lin
authors.affiliation: National Energy Research Scientific Computing Center , Berkeley, California 94720, United States.
authors.forename: Jack R
authors.initials: JR
authors.lastname: Deslippe
authors.affiliation: Department of Physics, University of California , Berkeley, California 94720, United States.
authors.forename: Steven G
authors.initials: SG
authors.lastname: Louie
authors.forename: Chao
authors.initials: C
authors.lastname: Yang
authors.affiliation: Institute of Nanotechnology and 3Institute of Physical Chemistry, Karlsruhe Institute of Technology Campus North , Karlsruhe, 76344 Germany.
authors.forename: Florian
authors.initials: F
authors.lastname: Weigend
authors.affiliation: Department of Physics, University of California , Berkeley, California 94720, United States.|Kavli Energy NanoSciences Institute at Berkeley , Berkeley, California 94720 United States.
authors.forename: Jeffrey B
authors.initials: JB
authors.lastname: Neaton
authors.affiliation: Institute of Theoretical Physics, University of Regensburg , Regensburg, 93040, Germany.
authors.forename: Ferdinand
authors.initials: F
authors.lastname: Evers
authors.affiliation: Fritz-Haber-Institut der Max-Planck-Gesellschaft , Berlin, 14195, Germany.|COMP/Department of Applied Physics, Aalto University School of Science , Aalto 00076, Finland.
authors.forename: Patrick
authors.initials: P
authors.lastname: Rinke