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GW100: Benchmarking G0W0 for Molecular Systems


Caruso,  Fabio
Theory, Fritz Haber Institute, Max Planck Society;
Department of Materials, University of Oxford;

Ren,  Xinguo
Theory, Fritz Haber Institute, Max Planck Society;
Key Laboratory of Quantum Information, University of Science and Technology of China;

Scheffler,  Matthias
Theory, Fritz Haber Institute, Max Planck Society;

Rinke,  Patrick
Theory, Fritz Haber Institute, Max Planck Society;
COMP/Department of Applied Physics, Aalto University School of Science;

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van Setten, M. J., Caruso, F., Sharifzadeh, S., Ren, X., Scheffler, M., Liu, F., et al. (2015). GW100: Benchmarking G0W0 for Molecular Systems. Journal of Chemical Theory and Computation, 11(12), 5665-5687. doi:10.1021/acs.jctc.5b00453.

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.