标题： 多参考系统的时依赖耦合簇理论 显示英文标题

标题： Time-Dependent Coupled-Cluster Theory of Multireference Systems

摘要： 在这项工作中，我们提出了一个耦合簇理论，用于推广多参考电子系统，这些系统起始于一般的量子力学状态。 我们的形式化方法基于修正的簇算符的无穷小分析，从中我们提取了一组附加算符及其运动方程。 然后可以使用这些簇算符以大小可加的方式计算感兴趣的电子性质。 本文推导出的方程还研究了线性叠加自由传播的情况。 在此范围内，我们推导了可观测量的非对称矩阵元，并且推导出一个重对称化因子，使它们与量子力学中的对应物一致。 我们将这一形式化方法应用于具有类似Hubbard哈密顿量的四电子/四能级模型，在该模型中我们证明它可以重现可观测量、占据数和相干性的数值精确结果。 显示英文摘要

摘要： In this work we present a coupled-cluster theory for the propagation of multireference electronic systems initiating at general quantum mechanical states. Our formalism is based on the infinitesimal analysis of modified cluster operators, from which we extract a set of additional operators and their equations of motion. These cluster operators then can be used to compute electronic properties of interest in a size extensive manner. The equations derived herein are also studied for the free propagation of linear superpositions. In this regime, we derive asymmetric matrix elements for observables, and a resymmetrization factor so they become consistent with their quantum mechanical counterparts. Our formalism is applied to a four-electron/four-level model with a Hubbard-like Hamiltonian, where we show that it reproduces the numerically exact results for observables, populations, and coherences.