论文标题
耦合群集理论中的子系统自矛盾
Sub-system self-consistency in coupled cluster theory
论文作者
论文摘要
在此通信中，我们提供了数值证据，表明可以根据其副本的定义来计算标准的单参照群集（CC）能量。我们证明，CC能量可以通过对角度描述多体系统相关的子系统的有效汉密尔顿人进行对角线来重建。在极端情况下，我们提供了数值证据，表明可以通过对单个电子组成的有效汉密尔顿的子系统的对角化来复制CC能量。 CC形式主义的这些特性可以被利用到设计协议中，以定义用于计算整个系统能量的探针的子系统中的有效相互作用，并引入了一种新型的自洽性，以实现近似CC方法。
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.
