arXivDaily arXiv每日学术速递 周一至周五更新
arXiv 0808.3899cond-mat.str-elcond-mat.dis-nn
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Anderson-哈伯德模型变分理论的批判:实空间自洽Hartree-Fock解

Critiquing Variational Theories of the Anderson-Hubbard Model: Real-Space Self-Consistent Hartree-Fock Solutions

X. Chen, A. Farhoodfar, T. McIntosh, R. J. Gooding, P. W. Leung

摘要:

一种简单而常用的近似方法是利用实空间无限制自洽的Hartree-Fock波函数,当存在强电子关联时,可以用这种方法来研究空间无序系统。在这种方法中,疾病被精确地治疗,而相关性被近似地治疗。在这份报告中,我们批评这种近似的成功,通过比较这种解决方案和安德森-哈伯德模型的精确波函数。由于这些问题的完整希尔伯特空间的大小,比较仅限于小的一维链,最多10个站点和4x 4的二维集群,并且在1/2填充时,这些希尔伯特空间分别包含约63,500和166百万个状态。我们已经完成了1/2灌装和非1/2灌装时的计算。这种近似是基于变分的方法,最大限度地减少哈特里-福克能量,我们已经完成了精确和哈特里-福克能量的比较。然而,为了评估这种近似在再现基态关联方面的成功,我们已经完成了局部电荷和自旋关联的比较,包括Hartree-Fock波函数与精确解的重叠的计算。我们发现,这种近似能相当精确地再现局域电荷密度,但不能精确地再现局域自旋关联。S_j >,并没有得到很好的代表。除了这些比较,我们讨论的HF近似中的自旋自由度的属性,以及在无序相互作用相图这样的物理可能是重要的。

英文摘要:

A simple and commonly employed approximate technique with which one can examine spatially disordered systems when strong electronic correlations are present is based on the use of real-space unrestricted self-consistent Hartree-Fock wave functions. In such an approach the disorder is treated exactly while the correlations are treated approximately. In this report we critique the success of this approximation by making comparisons between such solutions and the exact wave functions for the Anderson-Hubbard model. Due to the sizes of the complete Hilbert spaces for these problems, the comparisons are restricted to small one-dimensional chains, up to ten sites, and a 4x4 two-dimensional cluster, and at 1/2 filling these Hilbert spaces contain about 63,500 and 166 million states, respectively. We have completed these calculations both at and away from 1/2 filling. This approximation is based on a variational approach which minimizes the Hartree-Fock energy, and we have completed comparisons of the exact and Hartree-Fock energies. However, in order to assess the success of this approximation in reproducing ground-state correlations we have completed comparisons of the local charge and spin correlations, including the calculation of the overlap of the Hartree-Fock wave functions with those of the exact solutions. We find that this approximation reproduces the local charge densities to quite a high accuracy, but that the local spin correlations, as represented by < S_i . S_j >, are not as well represented. In addition to these comparisons, we discuss the properties of the spin degrees of freedom in the HF approximation, and where in the disorder-interaction phase diagram such physics may be important.

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