变量量子自溶解器用于具有非玻色调整的封闭外分子
Kyungmin Kim1, Sumin Lim2, Kyujin Shin3
1Department of Chemistry, KAIST, Daejeon, 34141, Republic of Korea. ymrhee@kaist.ac.kr.
Physical chemistry chemical physics : PCCP
|February 26, 2024
概括
这项研究引入了一种新的量子化学方法,使用更少的量子比特进行准确的基本状态能量计算. 这种方法增强了对噪音较大的量子设备的变量量子自溶解器 (VQE) 模拟.
科学领域:
- 量子计算是一种量子计算.
- 计算化学计算化学
- 量子模拟的量子模拟
背景情况:
- 噪音中等尺度量子 (NISQ) 设备对实现量子优势提出了挑战.
- 保持量子比特连贯性和降低算法复杂性对于量子模拟至关重要.
- 变量量子Eigensolver (VQE) 是NISQ硬件上的量子化学的一个有前途的算法.
研究的目的:
- 调查VQE用于分析基本状态能量的减少量子比特映射策略.
- 在电子相关性模型中开发非玻色子激发的校正方案.
- 评估分子基态能量的拟议方法的准确性.
主要方法:
- 将一个空间轨道的映射缩小到一个单一的量子位.
- 将保利运算符映射到单个电子对的创建/消灭.
- 引入使用玻色子项几何平均值的非玻色子激发的校正方案.
- 在VQE算法中使用修正后的模型.
主要成果:
- 对H2O,N2和Li2O的精确基态能量是使用显著较少的量子比特 (分别为6,8和12) 获得的.
- 量子门深度与量子比特计数进行二次缩放.
- 与传统的VQE相比,年长度为零的近似方法使量子位需求减少了一半.
- 非玻色子校正方法为测试系统实现了可靠的量子化学模拟.
结论:
- 拟议的VQE方法具有减少映射和非玻色子校正,可以在NISQ计算机上进行高效和准确的量子模拟.
- 这种方法显著降低了量子比特的要求和量子化学的计算复杂性.
- 这些发现为计算化学中的实际量子优势铺平了道路.
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