Benchmark of GW Approaches for the GW100 Test Set

Fabio Caruso, Matthias Dauth, Michiel J. Van Setten, Patrick Rinke*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

37 Citations (Scopus)

Abstract

For the recent GW100 test set of molecular ionization energies, we present a comprehensive assessment of different GW methodologies: fully self-consistent GW (scGW), quasiparticle self-consistent GW (qsGW), partially self-consistent GW0 (scGW0), perturbative GW (G0W0), and optimized G0W0 based on the minimization of the deviation from the straight-line error (DSLE-min GW). We compare our GW calculations to coupled-cluster singles, doubles, and perturbative triples [CCSD(T)] reference data for GW100. We find scGW and qsGW ionization energies in excellent agreement with CCSD(T), with discrepancies typically smaller than 0.3 eV (scGW) and 0.2 eV (qsGW), respectively. For scGW0 and G0W0 the deviation from CCSD(T) is strongly dependent on the starting point. We further relate the discrepancy between the GW ionization energies and CCSD(T) to the deviation from straight line error (DSLE). In DSLE-minimized GW calculations, the DSLE is significantly reduced, yielding a systematic improvement in the description of the ionization energies.

Original languageEnglish
Pages (from-to)5076-5087
Number of pages12
JournalJournal of Chemical Theory and Computation
Volume12
Issue number10
DOIs
Publication statusPublished - 11 Oct 2016
MoE publication typeA1 Journal article-refereed

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