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GW100: Comparison of Methods and Accuracy of Results Obtained with the WEST Code

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Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Chem. Theory Comput. 2018, 14, 4, 1895-1909
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    GW100: Comparison of Methods and Accuracy of Results Obtained with the WEST Code
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    • Marco Govoni*
      Marco Govoni
      Institute for Molecular Engineering and Materials Science Division, Argonne National Laboratory, Lemont, Illinois 60439, United States
      Institute for Molecular Engineering, University of Chicago, Chicago, Illinois 60637, United States
      *E-mail: [email protected]
      More by Marco Govoni
      Orcidhttp://orcid.org/0000-0001-6303-2403
    • Giulia Galli
      Giulia Galli
      Institute for Molecular Engineering and Materials Science Division, Argonne National Laboratory, Lemont, Illinois 60439, United States
      Institute for Molecular Engineering  and  Department of Chemistry, University of Chicago, Chicago, Illinois 60637, United States
      More by Giulia Galli
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    Journal of Chemical Theory and Computation

    Cite this: J. Chem. Theory Comput. 2018, 14, 4, 1895–1909
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    https://doi.org/10.1021/acs.jctc.7b00952
    Published February 3, 2018
    Copyright © 2018 American Chemical Society
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    Abstract

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    The reproducibility of calculations carried out within many-body perturbation theory at the G0W0 level is assessed for 100 closed shell molecules and compared to that of density functional theory. We consider vertical ionization potentials (VIP) and electron affinities (VEA) obtained with five different codes: BerkeleyGW, FHI-aims, TURBOMOLE, VASP, and WEST. We review the approximations and parameters that control the accuracy of G0W0 results in each code, and we discuss in detail the effect of extrapolation techniques for the parameters entering the WEST code. Differences between the VIP and VEA computed with the various codes are within ∼60 and ∼120 meV, respectively, which is up to four times larger than in the case of the best results obtained with DFT codes. Vertical ionization potentials are validated against experiment and CCSD(T) quantum chemistry results showing a mean absolute relative error of ∼4% for data obtained with WEST. Our analysis of the differences between localized orbitals and plane-wave implementations points out molecules containing Cu, I, Ga, and Xe as major sources of discrepancies, which call for a re-evaluation of the pseudopotentials used for these systems in G0W0 calculations.

    Copyright © 2018 American Chemical Society

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    The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jctc.7b00952.

    • Details of calculations and convergence studies and analysis of the frequency dependence of the G0W0 self-energy for each molecule. (PDF)

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    This article is cited by 59 publications.

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    Journal of Chemical Theory and Computation

    Cite this: J. Chem. Theory Comput. 2018, 14, 4, 1895–1909
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acs.jctc.7b00952
    Published February 3, 2018
    Copyright © 2018 American Chemical Society
    Request reuse permissions

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