经典和量子线性响应和运动方程表述中的分歧
Erik Rosendahl Kjellgren1, Peter Reinholdt1, Karl Michael Ziems2
1Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, 5230 Odense, Denmark.
The Journal of chemical physics
|September 25, 2024
概括
量子线性响应 (qLR) 和量子运动方程 (qEOM) 的计算由于对轨道旋转的度量依赖而存在分歧. 这影响了理想和杂量子计算的准确性.
科学领域:
- 量子计算是一种量子计算.
- 计算化学计算化学
- 量子物理学 量子物理学 是一种量子物理学.
背景情况:
- 量子设备可以通过量子线性响应 (qLR) 和量子运动方程 (qEOM) 进行分子性质计算.
- 对于qLR和qEOM,存在多种参数化方法,包括原始,预测,自我一致和状态转移方法.
研究的目的:
- 分析冗余轨道旋转在原始和预测的qLR/qEOM参数化中的对尺度的影响.
- 确定分子性质的量子计算中的潜在分歧和变异的来源.
主要方法:
- 在qLR和qEOM配方中研究了度量对冗余轨道旋转的依赖.
- 在理想化的无噪声环境中分析了激发能量的行为,并使用量子采样的统计噪声.
主要成果:
- 证明了在原始和预测参数化的度量取决于冗余的轨道旋转.
- 表明这种依赖可以导致激发能量的分歧,即使在无噪声的量子计算中也是如此.
- 在有限量子采样中考虑噪声时观察到结果的显著差异.
结论:
- 冗余轨道旋转的选择极大地影响了qLR和qEOM计算的稳定性和准确性.
- 纯粹的和预测的参数化容易产生差异和噪声引起的变异,影响分子性质的可靠量子模拟.
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