Full Coupled-Cluster Reduction for Accurate Description of Strong Electron Correlation
Full Coupled-Cluster Reduction for Accurate Description of Strong Electron Correlation
复制标题
完全耦合团簇还原以准确描述强电子相关性
DOI：
10.1103/physrevlett.121.113001
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发表时间：
2018
影响因子：
8.6
通讯作者：
Ten-no Seiichiro Lenka
中科院分区：
文献类型：
--
作者：
Xu Enhua;Uejima Motoyuki;Ten-no Seiichiro Lenka
通过显式展开Baker-Campbell-Hausdorff级数的交换子，得到了一种适用于稀疏代数运算的完全耦合簇展开式。然后，通过对投影流形和换位器操作的筛选，启动了能够提供多体薛定谔方程非常精确解的完全耦合集团约化。投影流形通过由主簇组成的单个交换器迭代更新，对连通性有很大贡献。通过引入修正，考虑到在许多情况下提供快速且接近变分收敛的所谓的违反排除原则的项，进一步减少了换向器的运算。
A full coupled-cluster expansion suitable for sparse algebraic operations is developed by expanding the commutators of the Baker-Campbell-Hausdorff series explicitly for cluster operators in binary representations. A full coupled-cluster reduction that is capable of providing very accurate solutions of the many-body Schrödinger equation is then initiated employing screenings to the projection manifold and commutator operations. The projection manifold is iteratively updated through the single commutatorscomprised of the primary clusterswith a substantial contribution to the connectivity. The operation of the commutators is further reduced by introducing a correction, taking into account the so-called exclusion-principle-violating terms that provides a fast and near-variational convergence in many cases.