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arXiv 0810.4765cond-mat.str-el
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数值重整化群中的能量分辨和离散伪影

Energy resolution and discretization artefacts in the numerical renormalization group

Rok Zitko, Thomas Pruschke

摘要:

本文研究了用数值重整化群(NRG)方法计算量子杂质模型谱函数时能量分辨率的极限。我们表明,过度扩大的错误可以在很大程度上消除,较高的时刻谱和规则满足一个良好的精度,以及位置,高度和宽度的光谱功能很好地再现; NRG近似非常好的光谱重量分布。然而,我们发现,离散化的导带连续,但引入文物。我们提出了一种新的离散化方案,该方案消除了传统方法的带边缘离散化伪影,并显着提高了连续(λ-> 1)极限的收敛性。给出了高能量分辨率谱函数的计算实例。我们详细地跟踪了Anderson杂质模型中随着电子-电子排斥的增加而出现的Kondo共振,以及Anderson-Holstein杂质模型中随着电子-声子耦合的增加而出现的声子侧峰和从自旋近藤效应到电荷近藤效应的转变.我们还计算了哈伯德模型的动力学平均场论(DMFT)的谱函数,证实了精细结构的哈伯德带的存在。

英文摘要:

We study the limits of the energy resolution that can be achieved in the calculations of spectral functions of quantum impurity models using the numerical renormalization group (NRG) technique with interleaving (z-averaging). We show that overbroadening errors can be largely eliminated, that higher-moment spectral sum rules are satisfied to a good accuracy, and that positions, heights and widths of spectral features are well reproduced; the NRG approximates very well the spectral-weight distribution. We find, however, that the discretization of the conduction-band continuum nevertheless introduces artefacts. We present a new discretization scheme which removes the band-edge discretization artefacts of the conventional approach and significantly improves the convergence to the continuum (Lambda -> 1) limit. Sample calculations of spectral functions with high energy resolution are presented. We follow in detail the emergence of the Kondo resonance in the Anderson impurity model as the electron-electron repulsion is increased, and the emergence of the phononic side peaks and the transition from the spin Kondo effect to the charge Kondo effect in the Anderson-Holstein impurity model as the electron-phonon coupling is increased. We also compute the spectral function of the Hubbard model within the dynamical mean-field theory (DMFT), confirming the presence of fine structure in the Hubbard bands.

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