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arXiv 1503.09047cond-mat.str-el
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Anderson杂质模型的变分精确对角化方法

Variational exact diagonalization method for Anderson impurity models

M. Schüler, C. Renk, T. O. Wehling

摘要:

本文用精确对角化方法描述了求解Anderson杂质模型的变分方法。基于Peierls-Feynman-Bogoliubov原理,得到了离散辅助模型的优化参数。因此,变分方法解决了与浴离散化相关的模糊性,这通常是通过精确对角化使安德森杂质模型易于处理所必需的。这里所做的变分自由度的选择允许系统的总能量的改进,平均场近似像哈特里-福克。此外,我们的方法使我们能够嵌入任意浴离散化计划的总能量计算和系统优化和改进传统的路线的离散化问题,如拟合的杂交函数的松原频率。单轨道安德森模型的基准表明,变分精确对角化方法准确地再现自由能以及从精确解获得的几个单粒子和双粒子观测值。最后,我们证明了变分精确对角化方法的适用性,以实际的五个轨道问题的例子系统的钴杂质在散装铜和比较连续时间的Monte Carlo计算。在这里介绍的变分方法的框架内建立浴离散计划的准确性进行评估。

英文摘要:

We describe a variational approach to solving Anderson impurity models by means of exact diagonalization. Optimized parameters of a discretized auxiliary model are obtained on the basis of the Peierls-Feynman-Bogoliubov principle. Thereby, the variational approach resolves ambiguities related with the bath discretization, which is generally necessary to make Anderson impurity models tractable by exact diagonalization. The choice of variational degrees of freedom made here allows systematic improvements of total energies over mean field decouplings like Hartree-Fock. Furthermore, our approach allows us to embed arbitrary bath discretization schemes in total energy calculations and to systematically optimize and improve on traditional routes to the discretization problem such as fitting of hybridization functions on Matsubara frequencies. Benchmarks in terms of a single orbital Anderson model demonstrate that the variational exact diagonalization method accurately reproduces free energies as well as several single- and two-particle observables obtained from an exact solution. Finally, we demonstrate the applicability of the variational exact diagonalization approach to realistic five orbital problems with the example system of Co impurities in bulk Cu and compare to continuous-time Monte Carlo calculations. The accuracy of established bath discretization schemes is assessed in the framework of the variational approach introduced here.

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