: The reproducibility of calculations carried out within many-body perturbation theory at the G0 W0 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 G0 W0 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 G0 W0 calculations.

GW100: Comparison of Methods and Accuracy of Results Obtained with the WEST Code / Govoni, Marco; Galli, Giulia. - In: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. - ISSN 1549-9626. - 14:4(2018), pp. 1895-1909. [10.1021/acs.jctc.7b00952]

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

Govoni, Marco
;
2018-01-01

Abstract

: The reproducibility of calculations carried out within many-body perturbation theory at the G0 W0 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 G0 W0 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 G0 W0 calculations.
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1909
GW100: Comparison of Methods and Accuracy of Results Obtained with the WEST Code / Govoni, Marco; Galli, Giulia. - In: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. - ISSN 1549-9626. - 14:4(2018), pp. 1895-1909. [10.1021/acs.jctc.7b00952]
Govoni, Marco; Galli, Giulia
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/1295260
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