通过变量量子自溶器对当前量子硬件进行地面状态能量估计:一项实践研究
Nacer Eddine Belaloui1,2, Abdellah Tounsi1,2, Abdelmouheymen Rabah Khamadja1,2
1Constantine Quantum Technologies, Frères Mentouri University Constantine 1, Ain El Bey Road, Constantine 25017, Algeria.
Journal of chemical theory and computation
|June 29, 2025
概括
这项研究探讨了变量量子Eigensolver (VQE) 用于分子基态能量估计. 听觉方法 (HEA) 在量子硬件上显示出比UCCSD更好的噪声弹性.
科学领域:
- 量子计算是一种量子计算.
- 计算化学是一种计算化学.
- 量子算法中的量子算法
背景情况:
- 精确估计分子基态能量对于化学模拟至关重要.
- 变量量子Eigensolver (VQE) 是这项任务的领先量子算法.
- 评估VQE在当前杂量子硬件上的性能对于实际应用是必不可少的.
研究的目的:
- 在真实量子硬件上研究BeH2分子的VQE性能.
- 在各种噪音条件下比较启发式方法 (HEA) 和单双单双单元组合方法 (UCCSD) 的有效性.
- 评估在VQE融合期间在没有明确的误差缓解的情况下实现化学精度的可行性.
主要方法:
- 在IBM量子硬件模拟器和一个真实量子设备 (IBM Fez) 上使用Qiskit 1.2实现VQE.
- 对HEA和UCCSD关于无噪声和噪声模拟的比较分析,包括IBM量子计算机噪声模型.
- 应用噪声减轻技术,特别是零噪声推断 (ZNE),作为后处理步骤.
- 哈密尔顿构造和费米子到量子比特转换的详细方法.
主要成果:
- 在理想条件下,UCCSD Ansatz可靠地运行,而HEA在硬件噪声方面表现出卓越的稳定性.
- 在状态向量模拟 (SVS) 上,HEA 实现了化学精度.
- 在化学精度内的基态能量在VQE收过程中甚至可以在没有错误减轻的情况下实现.
- 量子设备有效地优化参数,尽管能量误估;SVS能量提供比QPU估计的能量更准确的质量评估.
结论:
- 即使在量子噪声的存在下,VQE也可以汇聚到正确的基本状态.
- 在量子化学中,HEA是噪音量子计算的有希望的替代品.
- 该研究提供了一个实用的框架和验证的方法来适应VQE用于各种量子计算应用.
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