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arXiv · 1903.06865

Reproducibility in $G_0W_0$ Calculations for Solids

Tonatiuh Rangel·Mauro Del Ben·Daniele Varsano·Gabriel Antonius·Fabien Bruneval·Felipe H. da Jornada·Michiel J. van Setten·Okan K. Orhan·David D. O'Regan·Andrew Canning·Andrea Ferretti·Andrea Marini·Gian-Marco Rignanese·Jack Deslippe·Steven G. Louie·Jeffrey B. Neaton
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Abstract

Ab initio many-body perturbation theory within the $GW$ approximation is a Green's function formalism widely used in the calculation of quasiparticle excitation energies of solids. In what has become an increasingly standard approach, Kohn-Sham eigenenergies, generated from a DFT calculation with a strategically-chosen exchange correlation functional ``starting point'', are used to construct $G$ and $W$, and then perturbatively corrected by the resultant $GW$ self-energy. In practice, there are several ways to construct the $GW$ self-energy, and these can lead to variations in predicted quasiparticle energies. For example, for ZnO and TiO$_2$, reported $GW$ fundamental gaps can vary by more than 1 eV. In this work, we address the convergence and key approximations in contemporary $G_0W_0$ calculations, including frequency-integration schemes and the treatment of the Coulomb divergence in the exact-exchange term. We study several systems,and compare three different $GW$ codes: BerkeleyGW, Abinit and Yambo. We demonstrate, for the first time, that the same quasiparticle energies for systems in the condensed phase can be obtained with different codes, and we provide a comprehensive assessment of implementations of the $GW$ approximation.

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Tonatiuh Rangel, Mauro Del Ben, Daniele Varsano, Gabriel Antonius, Fabien Bruneval, Felipe H. da Jornada, Michiel J. van Setten, Okan K. Orhan, David D. O'Regan, Andrew Canning, Andrea Ferretti, Andrea Marini, Gian-Marco Rignanese, Jack Deslippe, Steven G. Louie, Jeffrey B. Neaton. 2019-03-16. Reproducibility in $G_0W_0$ Calculations for Solids. https://doi.org/10.1016/j.cpc.2020.107242

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