量子电路矩阵产品状态替代品用于分子的大规模模拟
Yi Fan1, Jie Liu2, Zhenyu Li1,2
1Hefei National Research Center for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026, China.
Journal of chemical theory and computation
|July 28, 2023
概括
量子电路矩阵产物状态 (QCMPS) 为电子结构计算提供了一种新的方法. 这种方法在分子模拟中使用比传统技术少的量子比特实现了高精度,对量子算法显示出希望.
科学领域:
- 量子化学 是一个量子化学.
- 计算物理 计算物理
- 电子结构理论 电子结构理论
背景情况:
- 矩阵产物状态 (MPS) 是有效的近似多体波函数在电子结构计算.
- MPS的可表达性受到键维度的限制,在量子化学模拟中通常需要很大的值.
- 密度矩阵重规范化组 (DMRG) 是利用MPS解决这些问题的关键方法.
研究的目的:
- 引入和评估量子电路矩阵产物状态 (QCMPS) 用于计算分子系统的基本状态能量.
- 在量子位和电路深度要求方面证明QCMPS的效率.
- 将QCMPS的准确性与DMRG等既有方法进行比较.
主要方法:
- 使用有限数量的量子位的量子电路MPS (QCMPS) 的变量优化.
- 实施精心设计的量子电路结构.
- 运用轨道定位方案来提高QCMPS的性能.
主要成果:
- QCMPS的准确度与DMRG相当,具有指数级大的债券尺寸,使用的量子比特显著减少.
- 用50个轨道对线性分子链进行模拟,仅使用6个量子比特就达到化学精度.
- 适度的电路深度足以实现高精度的QCMPS模拟.
结论:
- 对于分子电子结构问题,QCMPS是一种强大且资源高效的波函数替代品.
- 拟议的QCMPS方法对变量量子自溶解算法具有显著的前景.
- 这种方法为近期量子设备上的精确量子化学模拟提供了一条可行的途径.
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