在古典计算机上优化量子比特合集群的方法
Ilya G Ryabinkin1, Seyyed Mehdi Hosseini Jenab1, Scott N Genin1
1OTI Lumionics Inc., 3415 American Drive Unit 1, Mississauga, Ontario L4 V 1T4, Canada.
Journal of chemical theory and computation
|June 17, 2025
概括
量子启发的方法增强了古典计算机上的电子结构计算. 对于代量子位合集群 (iQCC) 的新的振幅优化方案提高了分子模拟的效率和准确性.
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.
- 电子结构理论 电子结构理论
背景情况:
- 量子计算正在推动新的电子结构方法的发展.
- 量子硬件的局限性使得经典实现需要量子启发的算法.
- 有效的算法对于利用量子启发方法的潜力至关重要.
研究的目的:
- 在代量子位合集群 (iQCC) 方法中引入两种用于优化振幅的新方案.
- 提高量子启发的电子结构计算的效率和准确性.
- 为了研究更大,更复杂的分子系统.
主要方法:
- 开发了一种变量量子自溶解器类型的方法,通过多项式扩展来近似量子位合集群 (QCC) 单元.
- 引入了第二个方案来限制QCC单元的扩展空间用于内存控制.
- 应用这些方案来优化分子系统的QCC振幅.
主要成果:
- 多项式近似方案为基于梯度的优化提供可调节的计算复杂性和光滑的能量景观.
- 扩展空间限制方案提供了内存控制,并使能量的推算.
- 这两种方案都允许在QCC形式中使用更多的发电机,减少代并提高准确性.
- 在二,水和Ir(F2ppy) 3分子系统上成功测试.
结论:
- 拟议的振幅优化方案显著提高了iQCC方法的性能.
- 这些进步促进了更准确,更有效的量子启发的电子结构计算.
- 这些方法为在当前和未来的硬件上解决更大的分子系统铺平了道路.
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