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非单元变量量子Eigensolver使用本地化活性空间方法和降低成本.

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局部活性空间自相一致场 (LASSCF) 与非单元的VQE (nuVQE) 结合,为量子化学提供了负担得起和准确的方法. 这种LAS-nuVQE方法可以在使用最小的量子资源的情况下实现对强相关系系统的化学精度.

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科学领域:

  • 量子化学是一种量子化学.
  • 计算化学是一种计算化学.
  • 量子计算应用程序 量子计算应用程序

背景情况:

  • 准确地描述量子计算机上的强相关系系统是由于资源限制而具有挑战性的.
  • 硬件高效分析 (HEA) 是资源高效的,但往往缺乏相关性准确性.
  • 与Hartree-Fock状态的非单元VQE (nuVQE) 改善了相关性,但存在局限性.

研究的目的:

  • 引入和评估局部化主动空间自我一致场 (LASSCF) 与量子化学的nuVQE (LAS-nuVQE) 结合.
  • 评估LAS-nuVQE对强烈相关的系统的准确性和资源效率.
  • 在nuVQE中解决对称性破坏和测量空头问题,用于实际的量子模拟.

主要方法:

  • 实现了LASSCF作为nuVQE计算的初始状态.
  • 开发了自旋受约束的LAS-nuVQE,以确保自旋纯效果.
  • 利用保利分组和射击节采样来降低测量成本.

主要成果:

  • 通过LAS-nuVQE,对H4和正方形环丁 (C4H4) 的化学准确度达到了70个门以下.
  • 该方法恢复了断片间的相关性,并超过了标准HEA.
  • 旋转受约束的LAS-nuVQE提供了旋转纯的结果,测量缓解降低了高达两倍的成本.
  • 与香草VQE相比,LAS-nuVQE显示了更好的准确性和更短的计算时间.

结论:

  • 在当前量子硬件上,LAS-nuVQE为准确的多参数化学模拟提供了一个实用的途径.
  • 该方法实现了对具有挑战性的相关系统的准确性和可负担性.
  • 这项工作通过优化资源利用和结果真实性来推进量子计算在化学中的应用.