虚时间格林函数的量子算法
Diksha Dhawan1,2, Dominika Zgid1,3, Mario Motta4
1Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, United States.
Journal of chemical theory and computation
|May 18, 2024
概括
本研究介绍了一种混合量子-经典算法,用于计算单粒子格林函数,这是模拟分子和材料的关键性质. 这种新方法显示出更准确的量子模拟的前景.
科学领域:
- 量子计算是一种量子计算.
- 计算化学计算化学
- 材料科学 材料科学 材料科学
背景情况:
- 格林的函数方法允许精确,可改进的分子和材料的初始模拟.
- 计算精确的单粒子格林函数对于经典计算机来说是计算密集型的,将模拟限制在小系统上.
- 状态的光谱函数和密度是通过格林函数方法可访问的实验可观测的属性.
研究的目的:
- 开发一种混合量子-经典算法,用于计算虚时单粒子格林函数.
- 为了克服古典计算机在更大的系统中计算格林函数时的局限性.
- 为分子和材料属性提供一个系统可改进的模拟方法.
主要方法:
- 一种混合量子-经典方法,结合了变量量子自溶解器 (VQE) 和量子子空间扩张 (QSE).
- 在雷曼的表示中计算绿色的函数.
- 在量子模拟器和IBM的量子设备上实施和测试.
主要成果:
- 成功演示了用于计算虚时单粒子格林函数的混合算法.
- 通过对H2和H4系统的模拟来验证方法.
- 该方法在当前量子硬件上的可行性.
结论:
- 拟议的混合量子-经典算法是计算单粒子格林函数的可行方法.
- 这种方法为分子和材料的更准确和更可扩展的量子模拟提供了一条途径.
- 该方法提供了访问诸如光谱函数之类的基本属性,推进了计算化学和材料科学.
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