噪音量子计算和量子误差缓解在"adamantaneland"中的应用:量子化学的基准研究
Viki Kumar Prasad1,2, Freeman Cheng3, Ulrich Fekl2
1The Edward S. Rogers Sr. Department of Electrical and Computer Engineering, University of Toronto, 10 Kings College Road, Toronto, Ontario, Canada, M5S 3G4. arno,jacobsen@utoronto.ca.
Physical chemistry chemical physics : PCCP
|January 16, 2024
概括
量子计算,特别是变量量子自身溶解器 (VQE),现在可以预测相对化学性质. 量子误差缓解对于在杂的中级量子 (NISQ) 时代的准确结果至关重要.
科学领域:
- 量子计算在化学中的应用.
- 计算量子化学是一种量子化学.
背景情况:
- 变量量子自溶解器 (VQE) 算法使量子计算能够在杂的中间尺度量子 (NISQ) 时代解决化学问题.
- 目前的VQE应用主要集中在绝对能量上,而不是对化学洞察至关重要的相对能量差异.
研究的目的:
- 为了解决VQE在预测相对化学性质方面的局限性.
- 构建一个分子基准数据集,用于C10H16异构体和C10H15+碳酸重排序.
- 评估VQE性能与传统计算化学方法相比,并评估错误减轻技术.
主要方法:
- 开发一个高层次的分子系统理论基准数据集.
- 无噪声VQE模拟与密度函数理论 (DFT) 和波函数方法的比较.
- 在模拟和真实噪声下对VQE误差减轻量子状态断层扫描的研究.
主要成果:
- 无噪声的VQE模拟与已建立的量子化学方法进行了基准测试.
- 在VQE应用中评估了量子误差缓解的有效性.
- 量子误差缓解对于实现高质量,近乎无噪声的结果至关重要.
结论:
- 量子误差缓解对于在NISQ时代使用VQE获得准确的化学性质预测至关重要.
- 当与错误减轻相结合时,VQE可以产生与传统的高级计算化学方法相匹配的结果.
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