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幺正耦合簇理论的量子计算视角。

A quantum computing view on unitary coupled cluster theory.

作者信息

Anand Abhinav, Schleich Philipp, Alperin-Lea Sumner, Jensen Phillip W K, Sim Sukin, Díaz-Tinoco Manuel, Kottmann Jakob S, Degroote Matthias, Izmaylov Artur F, Aspuru-Guzik Alán

机构信息

Chemical Physics Theory Group, Department of Chemistry, University of Toronto, Toronto, Ontario M5S 3H6, Canada.

Department of Computer Science, University of Toronto, 214 College St, Toronto, ONM5T 3A1, Canada.

出版信息

Chem Soc Rev. 2022 Mar 7;51(5):1659-1684. doi: 10.1039/d1cs00932j.

Abstract

We present a review of the Unitary Coupled Cluster (UCC) ansatz and related ansätze which are used to variationally solve the electronic structure problem on quantum computers. A brief history of coupled cluster (CC) methods is provided, followed by a broad discussion of the formulation of CC theory. This includes touching on the merits and difficulties of the method and several variants, UCC among them, in the classical context, to motivate their applications on quantum computers. In the core of the text, the UCC ansatz and its implementation on a quantum computer are discussed at length, in addition to a discussion on several derived and related ansätze specific to quantum computing. The review concludes with a unified perspective on the discussed ansätze, attempting to bring them under a common framework, as well as with a reflection upon open problems within the field.

摘要

我们对幺正耦合簇(UCC)假设及相关假设进行了综述,这些假设用于在量子计算机上变分求解电子结构问题。我们先简要介绍了耦合簇(CC)方法的历史,然后广泛讨论了CC理论的公式。这包括在经典背景下探讨该方法及其几个变体(包括UCC)的优点和困难,以推动它们在量子计算机上的应用。在正文核心部分,我们详细讨论了UCC假设及其在量子计算机上的实现,此外还讨论了几个特定于量子计算的派生及相关假设。综述最后对所讨论的假设给出了统一的观点,试图将它们纳入一个共同框架,并对该领域内的开放问题进行了思考。

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