论文标题
描述与块相关的耦合群集理论的强相关性
Describing Strong Correlation with Block-Correlated Coupled Cluster Theory
论文作者
论文摘要
提出并在从头启动水平上提出并实现了基于广义价值键（GVB）波函数（GVB-BCCC）的块相关耦合群集（BCCC）方法，该方法代表了一种有吸引力的多段电子结构方法，用于密切相关的系统。证明GVB-BCCC方法可为小分子中的多键断裂提供准确的描述，尽管在研究过程中GVB参考函数在质性上是错误的。对于强烈相关系统的具有挑战性的原型，具有各个距离的所有12个单个C-C键的Tridecane，我们的计算表明，GVB-BCCC2B方法可以提供高度可比性的结果，因为密度矩阵renrix Rentrix Rentralization Grout方法对于沿所有C-C键的同时解离的势能表面的势能表面。
A block-correlated coupled cluster (BCCC) method based on the generalized valence bond (GVB) wave function (GVB-BCCC in short) is proposed and implemented at the ab initio level, which represents an attractive multireference electronic structure method for strongly correlated systems. The GVB-BCCC method is demonstrated to provide accurate descriptions for multiple bond breaking in small molecules, although the GVB reference function is qualitatively wrong for the studied processes. For a challenging prototype of strongly correlated systems, tridecane with all 12 single C-C bonds at various distances, our calculations have shown that the GVB-BCCC2b method can provide highly comparable results as the density matrix renormalization group method for potential energy surfaces along simultaneous dissociation of all C-C bonds.
