The ADAPT-VQE algorithm is a promising method for generating a compact ansatz based on derivatives of the underlying cost function, and it yields accurate predictions of electronic energies for molecules. In this work, we report the implementation and performance of ADAPT-VQE with our recently developed sparse wave function circuit solver (SWCS) in terms of accuracy and efficiency for molecular systems with up to 52 spin orbitals. The SWCS can be tuned to balance computational cost and accuracy, which extends the application of ADAPT-VQE for molecular electronic structure calculations to larger basis sets and a larger number of qubits. Using this tunable feature of the SWCS, we propose an alternative optimization procedure for ADAPT-VQE to reduce the computational cost of the optimization. By preoptimizing a quantum simulation with a parametrized ansatz generated with ADAPT-VQE/SWCS, we aim to utilize the power of classical high-performance computing in order to minimize the work required on noisy intermediate-scale quantum hardware, which offers a promising path toward demonstrating quantum advantage for chemical applications.

ADAPT-VQE算法是一种基于底层成本函数导数生成紧凑型电路的方法，它能为分子准确预测电子能量。在本工作中，我们报告了使用最近开发的稀疏波函数电路求解器（SWCS）实现和评估ADAPT-VQE在精度和效率方面的性能，涉及最多包含52个自旋轨道的分子系统。SWCS可以调整以平衡计算成本和准确性，这将ADAPT-VQE用于分子电子结构计算的应用范围扩展到更大的基组和更多的量子比特数量。利用SWCS的这一可调特性，我们提出了另一种优化方法来减少ADAPT-VQE中优化阶段的计算成本。通过预先使用参数化电路（由ADAPT-VQE/SWCS生成）进行量子模拟，我们的目标是利用经典高性能计算机的能力，以最小化在嘈杂中间尺度量子硬件上所需的工作量，这为化学应用展示了展示量子优势的一个有希望的方向。