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Updated: Jul 27, 2025

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相关联的参考辅助变量量子特性解决器
Nhan Trong Le1, Lan Nguyen Tran2,3
1University of Science, Vietnam National University, Ho Chi Minh City 700000, Vietnam.
The journal of physical chemistry. A
|June 9, 2023
概括
我们引入了一个活跃空间近似来降低变量量子自溶解器 (VQE) 的量子资源需求. 这种方法通过结合电子关联效应,显著提高了比标准VQE更准确的准确性.
科学领域:
- 量子化学是一种量子化学.
- 计算物理学的计算物理.
- 量子计算是一种量子计算.
背景情况:
- 变量量子Eigensolver (VQE) 是一种混合量子-经典算法,用于寻找分子基态能量.
- 当前的VQE方法通常需要大量的量子资源,这限制了它们的适用性.
- 活动空间近似旨在通过专注于相关电子来降低计算成本.
研究的目的:
- 为VQE开发一种新的活动空间近似.
- 为了减少VQE计算所需的量子计算资源.
- 通过包括电子关联效应来提高VQE的准确性.
主要方法:
- 使用双指数单元合集群替代和下折技术.
- 从一体二阶梅勒-普莱塞特扰动理论 (OBMP2) 推导出一个有效的哈密尔顿式,其中包含一个相关的潜力.
- 运用了正规转换和累积近似来计算相关的潜力.
主要成果:
- 拟议的活跃空间近似显著减少了量子资源需求.
- 该方法准确地预测单极和双极基本状态的系统的能量和密度矩阵 (通过二极矩) .
- 与Hartree-Fock引用的活跃空间VQE相比,表现出卓越的性能.
结论:
- 开发的活跃空间近似方法为VQE提供了更有效的资源和更准确的方法.
- 这种方法有效地捕捉了电子相关性,提高了VQE性能.
- 这种方法对近期量子设备上精确的量子化学模拟具有前景.
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