在量子中心的超级计算机上,化学超出了精确对角化的尺度
Javier Robledo-Moreno1, Mario Motta1, Holger Haas1
1IBM Quantum, IBM T. J. Watson Research Center, Yorktown Heights, NY 10598, USA.
Science advances
|June 18, 2025
概括
这项研究将经典超级计算与量子处理器相结合,以模拟复杂的化学问题. 这种混合方法克服了当前量子计算机的运行时间限制,用于电子结构计算.
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.
- 超级计算就是超级计算.
背景情况:
- 万能量子计算机可以模拟量子系统,但面临的运行时挑战实际应用程序,如电子结构模拟.
- 当前的量子处理器正在接近必要的规模 (数百个量子比特),但深度电路和广泛的测量限制了它们独立的实用性.
研究的目的:
- 为了证明电子结构模拟的混合量子-经典工作流,将计算任务卸载到经典分布式计算.
- 为了解决复杂化学问题,量子计算机的运行时间过长.
主要方法:
- 利用Heron超导处理器和Fugaku超级计算机进行分布式计算方法.
- 开发了一种处理量子样本的算法,生成基态能量上限和稀疏波函数近似值.
- 模拟了N2和 [2Fe-2S]和 [4Fe-4S]集群的基本状态解离以及使用高达77个量子位和10570个门的电路的属性.
主要成果:
- 成功模拟了N2和铁硫集群的具有挑战性的电子结构问题.
- 证明以量子为中心的超级计算架构可以处理超过精确对角化能力的问题.
- 为基态能量和波函数的稀疏近似生成了上限.
结论:
- 混合量子-经典方法有效地克服了当前量子硬件对复杂化学模拟的局限性.
- 量子中心的超级计算机架构显示出解决先进的计算化学问题的前景.
- 这种方法使得模拟超出了当前量子设备的传统精确对角化技术的范围.
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