耦合集团理论中的子系统自洽性
Sub-system self-consistency in coupled cluster theory
摘要：
在这篇文章中，我们提供了数值证据，表明标准的单参考耦合团簇（CC）能量可以替代其抄写本定义进行计算。我们证明了CC能量可以通过对角化描述多体系统的相关子系统的有效哈密顿量来重建。在极端情况下，我们提供的数值证据表明，CC的能量可以通过对角化的有效哈密顿描述的子系统组成的一个单一的electron.These性质的CC形式主义可以利用设计协议，以定义有效的相互作用的子系统作为探针，计算整个系统的能量，并介绍了一种新的类型的自洽近似CC方法。
英文摘要：
In this Communication, we provide numerical evidence indicating that the standard single-reference coupled-cluster (CC) energies can be calculated alternatively to its copybook definition. We demonstrate that the CC energies can be reconstructed by diagonalizing the effective Hamiltonians describing correlated sub-systems of the many-body system. In the extreme case, we provide numerical evidence that the CC energy can be reproduced through the diagonalization of the effective Hamiltonian describing sub-system composed of a single electron. These properties of CC formalism can be exploited to design protocols to define effective interactions in sub-systems used as a probe to calculate the energy of the entire system and introduce a new type of self-consistency for approximate CC approaches.
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