张量结构耦合团簇理论
Tensor-Structured Coupled Cluster Theory
摘要：
我们推导并实现了一种新的方法来解决耦合集群方程与较低的计算规模。我们的方法是基于振幅和两个电子积分的分解，使用张量超收缩和典型的polyadic分解的组合。虽然原来的理论规模为$O(N^6)$相对于基函数的数量，我们证明了数值计算，我们实现了亚毫哈特里从原来的理论与$O(N^4)$缩放的差异。这是通过直接求解分解聚类算子的因子来实现的。该格式具有较强的通用性，可以很容易地推广到其他多体方法中。
英文摘要：
We derive and implement a new way of solving coupled cluster equations with lower computational scaling. Our method is based on decomposition of both amplitudes and two electron integrals, using a combination of tensor hypercontraction and canonical polyadic decomposition. While the original theory scales as $O(N^6)$ with respect to the number of basis functions, we demonstrate numerically that we achieve sub-millihartree difference from the original theory with $O(N^4)$ scaling. This is accomplished by solving directly for the factors that decompose the cluster operator. The proposed scheme is quite general and can be easily extended to other many-body methods.
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