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首页> 外文期刊>Physical review, C >Combining symmetry collective states with coupled-cluster theory: Lessons from the Agassi model Hamiltonian
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Combining symmetry collective states with coupled-cluster theory: Lessons from the Agassi model Hamiltonian

机译：将对称集体国家与耦合簇理论相结合：Agassi Model Hamiltonian的课程

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摘要

The failures of single-reference coupled-cluster theory for strongly correlated many-body systems is flagged at the mean-field level by the spontaneous breaking of one or more physical symmetries of the Hamiltonian. Restoring the symmetry of the mean-field determinant by projection reveals that coupled-cluster theory fails because it factorizes high-order excitation amplitudes incorrectly. However, symmetry-projected mean-field wave functions do not account sufficiently for dynamic ( or weak) correlation. Here we pursue a merger of symmetry projection and coupled-cluster theory, following previous work along these lines that utilized the simple Lipkin model system as a test bed [J. Chem. Phys. 146, 054110 ( 2017)]. We generalize the concept of a symmetry-projected mean-field wave function to the concept of a symmetry projected state, in which the factorization of high-order excitation amplitudes in terms of low-order ones is guided by symmetry projection and is not exponential, and combine them with coupled-cluster theory in order to model the ground state of the Agassi Hamiltonian. This model has two separate channels of correlation and two separate physical symmetries which are broken under strong correlation. We show how the combination of symmetry collective states and coupled-cluster theory is effective in obtaining correlation energies and order parameters of the Agassi model throughout its phase diagram.
机译：通过汉密尔顿人的一个或多个物理对称的自发破裂，在平均传感器的平均分子水平上标记了单参考耦合集群理论的故障。通过投影恢复平均场法决定因子的对称性显示耦合群集理论失败，因为它不正确地分解高阶激励幅度。然而，对称投影的平均场波函数不会足够地占动态（或弱）相关性。在这里，我们追求对称投影和耦合群理论的合并，沿着将简单的Lipkin模型系统作为试验台的这些线路沿着以前的工作方式进行了处理[J.化学。物理。 146,054110（2017）]。我们概括了对称投影的平均场波函数的概念，对对称投影状态的概念，其中，在低阶振荡幅度的分解是由对称投影引导的，并且不是指数的，并将它们与耦合簇理论相结合，以便模拟Agassi Hamiltonian的地面状态。该模型具有两个单独的相关频道和两个单独的物理对称，在强的相关性下被破坏。我们展示了对称集体状态和耦合集群理论的组合如何有效地获得在其相图中获得AGASSI模型的相关能量和顺序参数。

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