Quantum-Inspired Algorithm for the Factorized Form of Unitary Coupled Cluster Theory
Quantum-Inspired Algorithm for the Factorized Form of Unitary Coupled Cluster Theory
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DOI：
10.1021/acs.jctc.0c01052
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发表时间：
2021-01-27
影响因子：
5.5
通讯作者：
Freericks, James K.
中科院分区：
文献类型：
--
作者：
Chen, Jia;Cheng, Hai-Ping;Freericks, James K.
幺正耦合团簇理论（UCC）的因式分解形式是变分量子本征解算法的一种很有前途的波函数分析方法。在这里，我们提出了一个量子启发的经典算法UCC基于一个确切的运营商身份的个人UCC因素。我们实现了该算法的计算H-10线性链和H2O分子的单，双。基集，以提供对UCC作为波函数分析的见解。我们发现，对于弱相关的分子，UCC的因式分解形式提供了类似的准确性，传统的耦合簇理论（CC）;对于强相关的分子，CC往往打破，UCC显着优于配置相互作用（CI）的anonymous。因此，在弱关联区和强关联区，UCC的因式分解形式都是一种准确、有效和可靠的电子结构方法。这种经典算法现在允许对量子计算机的预期结果进行稳健的基准测试，并将耦合簇技术应用于更强相关的分子。
The factorized form of unitary coupled cluster theory (UCC) is a promising wave-function ansatz for the variational quantum eigensolver algorithm. Here, we present a quantum-inspired classical algorithm for UCC based on an exact operator identity for the individual UCC factors. We implement this algorithm for calculations of the H-10 linear chain and the H2O molecule with single and double. basis sets to provide insights into UCC as a wave-function ansatz. We find that for weakly correlated molecules, the factorized form of the UCC provides similar accuracy to conventional coupled cluster theory (CC); for strongly correlated molecules, where CC often breaks down, UCC significantly outperforms the configuration interaction (CI) ansatz. As a result, the factorized form of the UCC is an accurate, efficient, and reliable electronic structure method in both the weakly and strongly correlated regions. This classical algorithm now allows robust benchmarking of anticipated results from quantum computers and application of coupled-cluster techniques to more strongly correlated molecules.