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首页> 外文期刊>Physical review >Finite electric-field approach to evaluate the vertex correction for the screened Coulomb interaction in the quasiparticle self-consistent GW method
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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

机译：有限的电场方法来评估Quasiparticle自我一致GW方法中筛选库仑相互作用的顶点校正

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摘要

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 ∈_∞(Slab) from the differences of the slopes of the electrostatic potential in the bulk and vacuum regions. Calculated ∈_∞(Slab) show very good agreement with experiments. For example, we have ∈_∞(Slab) = 2.91 for MgO, in agreement with the experimental value ∈_∞(Experiment) = 2.96. This is in contrast to ∈_∞(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 ∈_∞(Slab) - ∈_∞(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 G_0W approximation along the line of QSGW self-consistency, as was performed by Shishkin, Marsman, and Kresse [Phys. Rev. Lett. 99, 246403 (2007)].
机译：我们将Quasiparticle自我一致的GW方法（QSGW）应用于离子材料 - LiF，KF，NaCl，MgO和CaO在电场下的板坯模型。然后我们从散装和真空区域中的静电电位斜率的差异获得光学介电常数∈_∞（板）。计算出的∈_∞（板）与实验表现出非常好的协议。例如，对于MgO，我们有∈_∞（板）= 2.91，同时与实验值∈_∞（实验）= 2.96。这与∈_∞（RPA）= 2.37相反，其在QSGW中批量MgO的随机阶段近似计算。在我们解释基于Quasiply的扰动理论和基于Green-Functions的扰动理论之后，我们解释了大差异∈_∞（板） - ∈_∞（RPA）= 2.91 - 2.37作为顶点的贡献正确的偏振校正，这决定了屏蔽库隙相互作用W.我们的结果鼓励沿着QSGW自我一致性线的自我一致G_0W近似的理论发展，如Shishkin，Marsman和kresse [phys。 rev. lett。 99,246403（2007）]。

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  • 来源
    《Physical review》 |2020年第20期|205120.1-205120.7|共7页
  • 作者

    Hirofumi Sakakibara; Takao Kotani; Masao Obata; Tatsuki Oda;

  • 作者单位

    Department of Applied Mathematics and Physics Tottori University Tottori 680-8552 Japan;

    Department of Applied Mathematics and Physics Tottori University Tottori 680-8552 Japan;

    Institute of Science and Engineering Kanazawa University Kanazawa 920-1192 Japan;

    Institute of Science and Engineering Kanazawa University Kanazawa 920-1192 Japan;

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