Finite electric-field approach to evaluate the vertex correction for the screened Coulomb interaction in the quasiparticle self-consistent GW method
Finite electric-field approach to evaluate the vertex correction for the screened Coulomb interaction in the quasiparticle self-consistent GW method
复制标题
有限电场方法评估准粒子自洽引力场方法中屏蔽库仑相互作用的顶点校正
DOI：
10.1103/physrevb.101.205120
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发表时间：
2020
影响因子：
3.7
通讯作者：
Oda Tatsuki
中科院分区：
文献类型：
--
作者：
Sakakibara Hirofumi;Kotani Takao;Obata Masao;Oda Tatsuki
我们将准粒子自洽方法（QSGW）应用于电场作用下离子材料lif、KF、NaCl、MgO和cao的平板模型。然后由体区和真空区静电势斜率的差异得到了光学介电常数。计算结果与实验结果吻合较好。例如，我们有MgO，与实验值一致。这与QSGW中散装MgO的随机相位近似中计算的结果相反。在解释了基于准粒子的微扰理论和基于格林函数的微扰理论之间的差异之后，我们将这种巨大的差异解释为适当偏振的顶点校正的贡献，它决定了筛选的库仑相互作用。我们的结果鼓励了沿着QSGW自洽近似的理论发展，正如Shishkin， Marsman和Kresse[物理学家]所做的那样。科学通报，1999,24 (2007):PRLTAO0031-900710.1103/PhysRevLett.99.246403。
We apply the quasiparticle self-consistentmethod (QSGW) to slab models of ionic materials—LiF, KF, NaCl, MgO, and CaO—under electric field. Then we obtain the optical dielectric constantsfrom the differences of the slopes of the electrostatic potential in the bulk and vacuum regions. Calculatedshow very good agreement with experiments. For example, we havefor MgO, in agreement with the experimental value. This is in contrast to, 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 differenceas the contribution from the vertex correction of the proper polarization, which determines the screened Coulomb interaction. Our result encourages the theoretical development of the self-consistentapproximation along the line of QSGW self-consistency, as was performed by Shishkin, Marsman, and Kresse [Phys. Rev. Lett. 99, 246403 (2007)PRLTAO0031-900710.1103/PhysRevLett.99.246403].