论文标题

对优化说否:非正交量子本质量

Say NO to Optimization: A Non-Orthogonal Quantum Eigensolver

论文作者

Baek, Unpil, Hait, Diptarka, Shee, James, Leimkuhler, Oskar, Huggins, William J., Stetina, Torin F., Head-Gordon, Martin, Whaley, K. Birgitta

论文摘要

对具有几乎退化低洼状态的电子系统中静态和动态相关性的平衡描述给经典计算机上的多配合方法带来了挑战。我们在这里提出了一种利用与群集操作员相关的作用的量子算法,以提供高质量的波函数Ansätze,该算法采用非正交的多次多次依次基础,以高度紧凑的方式捕获了确切波力的大部分,并允许以量子计算的计算来计算以多种量的计算来计算以量子的计算。这可以对相应的经典非正交求解器进行显着改善,该求解器在评估ANSATZ状态之间的异构矩阵元素时会产生指数成本,因此非常棘手。我们在此处以有效的ANSATZ参数化实施了非正交量子本质量(NOQE),灵感来自经典量子化学方法,该方法成功地捕获了准确捕获大量的电子相关性。通过利用经典的化学方法,NOQE对静态和动态电子相关提供了灵活,紧凑和严格的描述,使其成为计算广泛分子系统的电子状态的有吸引力的方法。

A balanced description of both static and dynamic correlations in electronic systems with nearly degenerate low-lying states presents a challenge for multi-configurational methods on classical computers. We present here a quantum algorithm utilizing the action of correlating cluster operators to provide high-quality wavefunction ansätze employing a non-orthogonal multireference basis that captures a significant portion of the exact wavefunction in a highly compact manner, and that allows computation of the resulting energies and wavefunctions at polynomial cost with a quantum computer. This enables a significant improvement over the corresponding classical non-orthogonal solver, which incurs an exponential cost when evaluating off-diagonal matrix elements between the ansatz states, and is therefore intractable. We implement the non-orthogonal quantum eigensolver (NOQE) here with an efficient ansatz parameterization inspired by classical quantum chemistry methods that succeed in capturing significant amounts of electronic correlation accurately. By taking advantage of classical methods for chemistry, NOQE provides a flexible, compact, and rigorous description of both static and dynamic electronic correlation, making it an attractive method for the calculation of electronic states of a wide range of molecular systems.

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