迭代量子比特耦合团簇方法在大规模计算中减少量子资源使用的后验修正
A posteriori corrections to the Iterative Qubit Coupled Cluster method to minimize the use of quantum resources in large-scale calculations
摘要：
迭代量子比特耦合团簇（iQCC）方法是一种在通用量子计算机上求解电子结构问题的系统变分方法。它可以利用任意浅度的量子线路，而不需要对哈密顿量进行正则变换和重建电路。在这里，我们提出了各种后验修正的iQCC能量，以减少迭代次数，以达到所需的精度。我们的能量修正是基于一个低阶微扰理论系列，可以有效地评估一个经典的计算机上。此外，捕获的总能量的一部分微扰，使我们能够制定量子位的活动空间的概念，其中只有一个子集的所有量子位被处理变分。结果，实现了量子资源需求的进一步减少。我们证明了我们的方法的实用性和效率数值上的例子10-qubit N $_2$分子解离，24-qubit H $_2$ O对称拉伸，和56-qubit的单重态-三重态间隙计算的技术上重要的复杂，三-（2-苯基吡啶）铱（III），Ir（ppy）$_3$。
英文摘要：
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)$_3$.
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