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一般化运算符的投影性解决方案的多体方法:对量子计算的制定和应用
Dibyendu Mondal1, Chayan Patra1, Dipanjali Halder1
1Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai 400076, India.
The Journal of chemical physics
|April 22, 2025
概括
我们开发了一种使用合集群 (CC) 和投射量子自溶器 (PQE) 的新量子化学方法,以更少的量子资源准确计算分子能量. 这种方法证明了量子计算中对噪声的增强弹性.
科学领域:
- 量子化学 是一个量子化学.
- 计算物理 计算物理
- 许多身体理论.
背景情况:
- 合集群 (CC) 方法是准确的电子结构计算的标准.
- 高阶激发对于精确的能量确定至关重要,但在计算上昂贵.
- 现有的量子算法面临着资源需求和噪声敏感性的挑战.
研究的目的:
- 引入一种新的多体方法来计算通用运算符振幅.
- 开发一种形式主义,能够有效地解释高阶激发.
- 提高量子自身溶解器的性能和抗噪力.
主要方法:
- 使用了双指数合集群 (CC) 与通用运算符的替代方法.
- 开发了一个基于投影的形式主义来管理冗余和优化操作员.
- 将该方法与代解的投影量子自身解决器 (PQE) 框架集成.
- 采用剩余最小化来优化量子自溶解器.
主要成果:
- 获得的准确性与单个,双重和三重 (UCCSDT) 的解散单元合集群相提并论.
- 与UCCSDT相比,需要数量级较少的量子资源.
- 与其他PQE方法和变量量子自身溶解器 (VQE) 相比,显著提高了对随机和硬件噪声的抗噪能力.
结论:
- 开发的多体方法为量子电子结构计算提供了一个资源高效和抗噪替代方案.
- 这种方法增强了量子计算对分子系统的实际应用.
- 这些发现为在化学和物理学中进行更准确和更强大的量子模拟铺平了道路.
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