论文标题
部分可观测时空混沌系统的无模型预测
Exact relationships between the GW approximation and equation-of-motion coupled-cluster theories through the quasi-boson formalism
论文作者
论文摘要
我们描述了GW近似与各种运动方程（EOM）耦合群集（CC）理论之间的关系。我们证明了g $ _0 $ w $ _0 $近似值的确切等效性和在特定激发基础上用于电子玻色子问题的传播理论。从那里开始，我们在准玻色子图片中建立了与IP+EA-EOM统一耦合群集传播器中的等价性。我们分析了由标准相似性转换的IP+EA-EOM-CC和最近引入的G $ _0 $ w $ _0 $ tamm-dancoff近似值提供的筛选的不完整描述。我们进一步考虑了EOM-CC处理中IP和EA部门的近似解耦，并设计了G $ _0 $ W $ _0 $近似的类似粒子孔解耦方法。最后，我们从数值上证明了一组分子电离电位和电子亲和力的计算中近似值的确切关系和幅度。
We describe the relationship between the GW approximation and various equation-of-motion (EOM) coupled-cluster (CC) theories. We demonstrate the exact equivalence of the G$_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.
