论文标题
对迭代量子耦合群集方法的后验校正方法，以最大程度地减少大规模计算中量子资源的使用
A posteriori corrections to the Iterative Qubit Coupled Cluster method to minimize the use of quantum resources in large-scale calculations
论文作者
论文摘要
迭代量子耦合群集（IQCC）方法是一种系统的变分方法，可以解决通用量子计算机上的电子结构问题。它能够以任意使用的较浅的量子回路，以牺牲哈密顿量的迭代规范转换和重建电路的效果。在这里，我们向IQCC能量提供了各种后验校正，以减少迭代次数以达到所需的准确性。我们的能量校正基于一个低阶扰动理论系列，可以在经典计算机上进行有效评估。此外，在摄取的总能量的一部分捕获一部分，使我们能够制定量子空间空间概念，其中只有所有量子位的子集在变化上进行处理。结果，实现了量子资源需求的进一步减少。我们在数值上证明了方法的实用性和效率，该示例的示例是10量n $ _2 $分子解离，24 Qubit H $ _2 $ o对称拉伸和56 Qubit singlet-triplet GAP计算，用于技术上重要的复杂，tris-（2-菲尼吡啶）Iridine Iridium（iiiiiii $ ii（iii $ ir）。
The iterative qubit coupled cluster (iQCC) method is a systematic variational approach to solve the electronic structure problem on universal quantum computers. It is able to use arbitrarily shallow quantum circuits at expense of iterative canonical transformation of the Hamiltonian and rebuilding a circuit. Here we present a variety of a posteriori corrections to the iQCC energies to reduce the number of iterations to achieve the desired accuracy. Our energy corrections are based on a low-order perturbation theory series that can be efficiently evaluated on a classical computer. Moreover, capturing a part of the total energy perturbatively, allows us to formulate the qubit active-space concept, in which only a subset of all qubits is treated variationally. As a result, further reduction of quantum resource requirements is achieved. We demonstrate the utility and efficiency of our approach numerically on the examples of 10-qubit N$_2$ molecule dissociation, the 24-qubit H$_2$O symmetric stretch, and 56-qubit singlet-triplet gap calculations for the technologically important complex, tris-(2-phenylpyridine)iridium(III), Ir(ppy)$_3$.
