对于NISQ友好的线性响应配方,有哪些选择?
Karl Michael Ziems1, Erik Rosendahl Kjellgren2, Peter Reinholdt2
1Department of Chemistry, Technical University of Denmark, Kemitorvet Building 207, DK-2800 Kongens Lyngby, Denmark.
本研究介绍了一种资源高效的量子线性响应 (qLR) 理论,用于在近期量子计算机上模拟复杂的化学系统. 两个新的qLR方法",proj LRSD"和"all-proj LRSD"显示出准确的激发状态计算的希望.
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.
- 频谱学是一种光谱学.
背景情况:
- 线性反应 (LR) 理论对于理解光诱导过程至关重要.
- 模拟大型系统和与LR理论的强电子相关性在计算上具有挑战性.
- 量子计算为这些复杂的模拟提供了潜在的解决方案.
研究的目的:
- 开发一种资源效率高的量子线性响应 (qLR) 理论,适用于近期量子计算机.
- 为了适应超出最小基础集的系统,使用活动空间近似来调整qLR.
- 为了确定效率高的qLR形式来模拟激发状态属性.
主要方法:
- 引入了多配置自相一致场 LR 替代的截断的活动空间版本.
- 开发了用于在近期量子硬件上执行qLR方程的新型运算符转换.
- 研究了八种不同的短期qLR形式.
主要成果:
- 成功模拟了兴奋状态潜在能量曲线和吸收光谱.
- 确定了两个有前途的qLR形式:"proj LRSD"和"all-proj LRSD".
- 通过节约资源的方法,证明了将qLR应用于更大的系统的可行性.
结论:
- 开发的资源效率高的qLR理论使近期量子设备上的精确兴奋状态计算成为可能.
- "proj LRSD"和"all-proj LRSD"被确定为实际量子模拟的主要候选者.
- 这项工作推进了量子计算在化学和生物学中的应用,用于光诱导过程.
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