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Finite electric-field approach to evaluate the vertex correction for the screened Coulomb interaction in the quasiparticle self-consistent GW method 20734354 サカキバラ, ヒロフミ Sakakibara, Hirofumi 60283826 コタニ, タカオ Kotani, Takao Obata, Masao Oda, Tatsuki ©2020 American Physical Society We apply the quasiparticle self-consistent GW method (QSGW) to slab models of ionic materials—LiF, KF, NaCl, MgO, and CaO—under electric field. Then we obtain the optical dielectric constants ε∞(Slab) from the differences of the slopes of the electrostatic potential in the bulk and vacuum regions. Calculated ε∞(Slab) show very good agreement with experiments. For example, we have ε∞(Slab)=2.91 for MgO, in agreement with the experimental value ε∞(Experiment)=2.96. This is in contrast to ε∞(RPA)=2.37, which is calculated in the random-phase approximation for the bulk MgO in QSGW. After we explain the difference between the quasiparticle-based perturbation theory and the Green's-function-based perturbation theory, we interpret the large difference ε∞(Slab)−ε∞(RPA)=2.91−2.37 as the contribution from the vertex correction of the proper polarization, which determines the screened Coulomb interaction W. Our result encourages the theoretical development of the self-consistent G0W approximation along the line of QSGW self-consistency, as was performed by Shishkin, Marsman, and Kresse [Phys. Rev. Lett. 99, 246403 (2007)]. American Physical Society 2020-05-15 eng journal article VoR https://repository.lib.tottori-u.ac.jp/records/7331 10.1103/PhysRevB.101.205120 H. Sakakibara, T. Kotani, M. Obata, and T. Oda. Finite electric-field approach to evaluate the vertex correction for the screened Coulomb interaction in the quasiparticle self-consistent GW method. Physical review. Third series. B, Condensed matter and ma https://link.aps.org/doi/10.1103/PhysRevB.101.205120 https://link.aps.org/doi/10.1103/PhysRevB.101.205120 AA11187113 24699950 Physical review. Third series. B, Condensed matter and materials physics Physical review. Third series. B, Condensed matter and materials physics 101 205120 https://repository.lib.tottori-u.ac.jp/record/7331/files/prb101_205120.pdf application/pdf 389.0 kB 2023-03-17