论文标题

通过半决赛编程和局部相关性拟合提高密度矩阵嵌入理论的鲁棒性和效率

Enhancing robustness and efficiency of density matrix embedding theory via semidefinite programming and local correlation potential fitting

论文作者

Wu, Xiaojie, Lindsey, Michael, Zhou, Tiangang, Tong, Yu, Lin, Lin

论文摘要

密度矩阵嵌入理论(DMET)是一种强大的量子嵌入方法,用于求解密切相关的量子系统。从理论上讲,量子嵌入方法的性能应受杂质求解器的计算成本限制。但是,DMET的实际性能通常受到数值稳定性和相关潜在拟合过程的计算时间的阻碍,该过程在单粒子水平上定义。特别困难的是有效的单粒子系统是无间隙或几乎无间隙的情况。为了减轻这些问题,我们开发了一种基于半决赛编程(SDP)的方法,与传统的最小二乘拟合方法相比,相关潜在拟合程序的鲁棒性可以显着提高相关性潜在拟合程序的鲁棒性。我们还开发了局部相关潜在的拟合方法,该方法使人们可以在每个自洽场迭代中独立地识别每个片段的相关潜力,从而避免在全球层面上进行任何优化。我们证明,使用这种局部相关潜在拟合程序的DMET的自洽解决方案等效于具有全球拟合的原始DMET。我们发现,我们的合并方法称为L-DMET,在该方法中,我们通过半决赛编程解决了局部拟合问题,可以显着提高DMET计算的鲁棒性和效率。我们在2D哈伯德模型和氢链上演示了L-DMET的性能。我们还用理论和数值证据证明,在DMET过程中,使用大片段大小可能是数值不稳定性的基本来源。

Density matrix embedding theory (DMET) is a powerful quantum embedding method for solving strongly correlated quantum systems. Theoretically, the performance of a quantum embedding method should be limited by the computational cost of the impurity solver. However, the practical performance of DMET is often hindered by the numerical stability and the computational time of the correlation potential fitting procedure, which is defined on a single-particle level. Of particular difficulty are cases in which the effective single-particle system is gapless or nearly gapless. To alleviate these issues, we develop a semidefinite programming (SDP) based approach that can significantly enhance the robustness of the correlation potential fitting procedure compared to the traditional least squares fitting approach. We also develop a local correlation potential fitting approach, which allows one to identify the correlation potential from each fragment independently in each self-consistent field iteration, avoiding any optimization at the global level. We prove that the self-consistent solutions of DMET using this local correlation potential fitting procedure are equivalent to those of the original DMET with global fitting. We find that our combined approach, called L-DMET, in which we solve local fitting problems via semidefinite programming, can significantly improve both the robustness and the efficiency of DMET calculations. We demonstrate the performance of L-DMET on the 2D Hubbard model and the hydrogen chain. We also demonstrate with theoretical and numerical evidence that the use of a large fragment size can be a fundamental source of numerical instability in the DMET procedure.

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