BenchQC: A Benchmarking Toolkit for Quantum Computation

doi:10.1002/jcc.70202

2025-08-04

Nia Pollard *

Kamal Choudhary *

DOI：10.1002/jcc.70202

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摘要

En 中文

变分量子本征求解器（VQE）是一种广泛研究的混合经典-量子算法，用于近似分子和材料系统中的基态能量。本研究在量子-密度泛函理论（DFT）嵌入框架内，对VQE在计算小铝团簇（Al−、Al2和Al3−）基态性能方面进行了基准测试，并系统地变化了关键参数：（I）经典优化器，（II）电路类型，（III）重复次数，（IV）模拟器类型，（V）基组，（VI）噪声模型。所有计算均使用量子模拟器进行，以评估VQE在理想化和噪声增强条件下的性能。我们的发现表明，某些优化器能够高效收敛，而电路选择和基组选择对能量估计有显著影响，高阶基组的计算结果与Numerical Python Solver（NumPy）和Computational Chemistry Comparison and Benchmark DataBase（CCCBDB）的经典计算数据高度吻合。为模拟真实条件，我们采用了IBM噪声模型来模拟硬件噪声的影响。结果显示，结果与CCCBDB基准值高度一致，百分比误差持续低于0.2%。结果表明，VQE能够在模拟条件下近似小铝团簇的能量估计，并强调了优化量子-DFT参数以平衡计算成本和精度的重要性。本研究为VQE在实践环境中的基准测试做出了贡献，并为未来量子化学和材料应用领域的基准测试工具奠定了基础。

Keyword:

benchmarking

chemistry

materials science

quantum computing

期刊

Journal of Computational Chemistry

IF:

4.8

论文数:

7.1K

被引数:

6.1W

机构

National Institute of Standards and Technology

学者数:

554

论文数: 245

被引数: 777

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