论文标题
三个Lagrangians用于完整的空间耦合群集方法
Three Lagrangians for the complete-active space coupled-cluster method
论文作者
论文摘要
得出了完全活性空间耦合群集（CASCC）方法的三种完全变化公式。该配方包括通过平滑的歧管近似模型向量的能力，从而打开了克服CAS类型模型空间的指数缩放墙的可能性。 In particular, model vectors of matrix-product states are considered, and it is argued that the present variational formulation allows not only favorably-scaling multireference coupled-cluster calculations, but also systematic correction of tailored coupled-cluster calculation and of quantum chemical density-matrix renormalization group methods, which are fast and polynomial scaling, but lacks the ability to properly resolve dynamical correlation at chemical 准确性。还讨论了将变化公式扩展到时间域的，并具有抽象进化方程的派生。
Three fully variational formulations of the complete-active space coupled-cluster (CASCC) method are derived. The formulations include the ability to approximate the model vectors by smooth manifolds, thereby opening up the possibility for overcoming the exponential wall of scaling for model spaces of CAS type. In particular, model vectors of matrix-product states are considered, and it is argued that the present variational formulation allows not only favorably-scaling multireference coupled-cluster calculations, but also systematic correction of tailored coupled-cluster calculation and of quantum chemical density-matrix renormalization group methods, which are fast and polynomial scaling, but lacks the ability to properly resolve dynamical correlation at chemical accuracy. The extension of the variational formulations to the time-domain is also discussed, with derivations of abstract evolution equations.
