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. 2019 Jul 9;7:377. doi: 10.3389/fchem.2019.00377

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Copyright © 2019 Golze, Dvorak and Rinke.

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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GW100 benchmark comparing IP_HOMO energies computed at the G₀W₀@PBE level. FHI-aims is set as reference: ΔIP_HOMO = IP_HOMO(FHI-aims)−IP_HOMO(X). (A) Comparison of extrapolated/converged results for VASP (Maggio et al., 2017), WEST (Govoni and Galli, 2018), BerkeleyGW (van Setten et al., 2015). Shown are the results from full-frequency treatments and iterative solutions of the QP equation. (B) Comparison of localized basis set codes using the Gaussian basis set def2-QZVP (Weigend and Ahlrichs, 2005) for Turbomole (no-RI) (van Setten et al., 2015) and the N³ implementation in CP2K (Wilhelm et al., 2018). Note that BN, O₃, MgO, BeO, and CuCN are excluded for WEST, VASP and CP2K and that the BerkeleyGW and Turbomole data contain only a subset of 19 and 70 molecules, respectively. Box plot: Outliers represented by dots; boxes indicate the “interquartile range” measuring where the bulk of the data are.