Correspondence of defect energy levels in hybrid density functional theory and many-body perturbation theory
Correspondence of defect energy levels in hybrid density functional theory and many-body perturbation theory
复制标题
混合密度泛函理论与多体摄动理论中缺陷能级的对应关系
DOI：
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发表时间：
2013
期刊：
影响因子：
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通讯作者：
Alfredo Pasquarello
中科院分区：
文献类型：
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作者：
Wei Chen;Alfredo Pasquarello
我们证明了杂化密度泛函理论和G(0)W(0)多体微扰理论中局域点缺陷的电荷跃迁能级的对应关系。为了实现这种对应，有必要在G(0)W(0)方案中适当地结合有限尺寸效应、离域误差和路径依赖的处理。特别地，我们引入了特征值的超单极有限尺寸静电校正，它与总能量的类似校正完全一致。我们说明了计算的带边位置如何影响与实验的比较，与缺陷水平不同，计算带边位置对所采用的电子结构方法敏感。
We demonstrate the correspondence between charge transition levels of localized point defects in hybrid density functional theory and in G(0)W(0) many-body perturbation theory. To achieve this correspondence, it is necessary to properly combine the treatments of the finite-size effect, the delocalization error, and the path dependency in the G(0)W(0) scheme. In particular, we introduce a beyond-monopole finite-size electrostatic correction for the eigenvalue which is fully consistent with the analogous correction for the total energy. We illustrate how the comparison with experiment is affected by the calculated band-edge positions, which unlike the defect levels are sensitive to the adopted electronic-structure method.