论文标题
格林的量子缺陷嵌入理论的功能表述
Green's function formulation of quantum defect embedding theory
论文作者
论文摘要
我们提供了绿色缺陷嵌入理论（QDET）的绿色功能公式，其中在$ G_0 W_0 $近似中严格得出了双重计数方案。然后，我们通过将理论用新得出的方案应用于钻石中的几个缺陷来展示我们的方法论的鲁棒性。此外，我们讨论了一种策略，以获得融合结果，这是活动空间的大小和组成的函数。我们的结果表明，QDET是一种有前途的方法，可以研究固体缺陷的密切相关状态。
We present a Green's function formulation of the quantum defect embedding theory (QDET) where a double counting scheme is rigorously derived within the $G_0 W_0$ approximation. We then show the robustness of our methodology by applying the theory with the newly derived scheme to several defects in diamond. Additionally, we discuss a strategy to obtain converged results as a function of the size and composition of the active space. Our results show that QDET is a promising approach to investigate strongly correlated states of defects in solids.
