在量子化学应用的变量量子算法中对不同优化器进行基准测试
Harshdeep Singh1, Sonjoy Majumder2, Sabyashachi Mishra3
1Center of Computational and Data Sciences, Indian Institute of Technology, Kharagpur, India.
The Journal of chemical physics
|July 31, 2023
概括
经典优化器对于量子化学中的变量量子算法至关重要. 这项研究在杂的环境中对流行的优化器进行了基准测试,发现了同时扰动随机近似,威尔.
科学领域:
- 量子计算是一种量子计算.
- 计算化学的计算化学
- 量子算法 量子算法 量子算法
背景情况:
- 经典优化器对于变量量子算法 (VQA) 的准确性和收性至关重要.
- VQA用于分子基本状态属性和量子系统动态模拟.
- 存在多种优化器,每个优化器都有独特的架构,适合特定应用.
研究的目的:
- 在量子化学的VQAs中评估流行的经典优化器的性能.
- 在现实的杂量子计算环境中评估优化器效率.
- 通过对H2,LiH,BeH2,H2O和HF等小分子的模拟来对优化器进行基准测试.
主要方法:
- 使用单元合集群代替的小分子量子模拟.
- 在理想量子电路模拟器,噪音模拟器和IBM开罗设备噪音模拟器之间进行基准测试.
- 基于基态能量,解离能量和二极矩的误差的性能评估.
主要成果:
- 在理想的条件下,基于梯度的优化器,如Conjugate Gradient,L-BFGS-B和SLSQP表现最好.
- 无梯度方法显示COBYLA和威尔的算法是最有效的.
- 在噪音条件下,同时扰动随机近似 (SPSA),威尔和COBYLA是表现最好的.
结论:
- 优化器的选择显著影响VQA的性能,特别是在杂的量子环境中.
- 在现实的杂化学量子模拟中,SPSA,Powell's和COBYLA证明了其稳定性和效率.
- 这项研究为在实际量子化学应用中选择合适的优化器提供了关键的见解.
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