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

Abstract

The reproducibility of calculations carried out within many-body perturbation theory at the G(0)W(0) 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 G(0)W(0) 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 similar to 60 and similar to 420 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 similar to 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 G(0)W(0) calculations.

Authors:
ORCiD logo [1];  [1]
  1. Institute for Molecular Engineering and Materials Science Division, Argonne National Laboratory, Lemont, Illinois 60439, United States
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1461338
DOE Contract Number:  
AC02-06CH11357
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Theory and Computation
Additional Journal Information:
Journal Volume: 14; Journal Issue: 4; Journal ID: ISSN 1549-9618
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

Citation Formats

Govoni, Marco, and Galli, Giulia. GW100: Comparison of Methods and Accuracy of Results Obtained with the WEST Code. United States: N. p., 2018. Web. doi:10.1021/acs.jctc.7b00952.
Govoni, Marco, & Galli, Giulia. GW100: Comparison of Methods and Accuracy of Results Obtained with the WEST Code. United States. doi:10.1021/acs.jctc.7b00952.
Govoni, Marco, and Galli, Giulia. Sat . "GW100: Comparison of Methods and Accuracy of Results Obtained with the WEST Code". United States. doi:10.1021/acs.jctc.7b00952.
@article{osti_1461338,
title = {GW100: Comparison of Methods and Accuracy of Results Obtained with the WEST Code},
author = {Govoni, Marco and Galli, Giulia},
abstractNote = {The reproducibility of calculations carried out within many-body perturbation theory at the G(0)W(0) 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 G(0)W(0) 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 similar to 60 and similar to 420 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 similar to 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 G(0)W(0) calculations.},
doi = {10.1021/acs.jctc.7b00952},
journal = {Journal of Chemical Theory and Computation},
issn = {1549-9618},
number = 4,
volume = 14,
place = {United States},
year = {2018},
month = {2}
}