GW近似与运动方程耦合簇理论通过准玻色子形式的精确关系
Exact relationships between the GW approximation and equation-of-motion coupled-cluster theories through the quasi-boson formalism
AI总结：
本文通过准玻色子形式，证明了GW近似与多种运动方程耦合簇理论间的精确等价关系，分析了标准相似变换与Tamm-Dancoff近似的屏蔽缺陷，设计了粒子-空穴解耦方法，并通过分子电离能和电子亲和能计算验证了这些关系。
摘要：
我们描述了GW近似与各种运动方程（EOM）耦合簇（CC）理论之间的关系。我们证明了G$_0$W$_0$近似与特定激发基下电子-玻色子问题的传播子理论精确等价。由此，我们在准玻色子图像中建立了其与IP+EA-EOM幺正耦合簇传播子的等价性。我们分析了标准相似变换IP+EA-EOM-CC和最近引入的G$_0$W$_0$ Tamm-Dancoff近似对屏蔽的不完整描述。我们进一步考虑了EOM-CC处理中IP和EA扇区的近似解耦，并为G$_0$W$_0$近似设计了类似的粒子-空穴解耦方法。最后，我们通过一系列分子电离能和电子亲和能的计算，数值演示了这些精确关系及近似的大小。
英文摘要：
We describe the relationship between the GW approximation and various equation-of-motion (EOM) coupled-cluster (CC) theories. We demonstrate the exact equivalence of the G$_0$W$_0$ approximation and the propagator theory for an electron-boson problem in a particular excitation basis. From there, we establish equivalence within the quasi-boson picture to the IP+EA-EOM unitary coupled-cluster propagator. We analyze the incomplete description of screening provided by the standard similarity-transformed IP+EA-EOM-CC and the recently introduced G$_0$W$_0$ Tamm-Dancoff approximation. We further consider the approximate decoupling of IP and EA sectors in EOM-CC treatments and devise the analogous particle-hole decoupling approach for the G$_0$W$_0$ approximation. Finally, we numerically demonstrate the exact relationships and magnitude of the approximations in calculations of a set of molecular ionization potentials and electron affinities.
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