Max-Planck-Institute for Chemical Energy Conversion, Stiftstraße 34 - 36, D-45470 Mülheim an der Ruhr, Germany.
J Chem Phys. 2013 Dec 14;139(22):224101. doi: 10.1063/1.4833565.
In a previous publication, we have discussed the usage of tensor decomposition in the canonical polyadic (CP) tensor format for electronic structure methods. There, we focused on two-electron integrals and second order Møller-Plesset perturbation theory (MP2). In this work, we discuss the CP format for Coupled Cluster (CC) theory and present a pilot implementation for the Coupled Cluster Doubles method. We discuss the iterative solution of the CC amplitude equations using tensors in CP representation and present a tensor contraction scheme that minimizes the effort necessary for the rank reductions during the iterations. Furthermore, several details concerning the reduction of complexity of the algorithm, convergence of the CC iterations, truncation errors, and the choice of threshold for chemical accuracy are discussed.
在之前的一篇出版物中，我们讨论了张量分解在典型多线性 (CP) 张量格式中的应用，用于电子结构方法。在那里，我们专注于双电子积分和二阶 Møller-Plesset 微扰理论 (MP2)。在这项工作中，我们讨论了耦合簇 (CC) 理论的 CP 格式，并提出了耦合簇双方法的初步实现。我们讨论了使用 CP 表示的张量来迭代求解 CC 振幅方程，并提出了一种张量收缩方案，该方案最小化了在迭代过程中秩减少所需的工作量。此外，还讨论了算法复杂度降低、CC 迭代收敛、截断误差以及化学精度阈值选择等几个细节问题。
