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arXiv 1206.3201cond-mat.str-el
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杂质内能的数值重整化群计算和量子杂质模型的specific heat

Numerical renormalization group calculation of impurity internal energy and specific heat of quantum impurity models

L. Merker, T. A. Costi

摘要:

本文介绍了一种通过直接计算杂质内能来获得量子杂质模型比热的方法,该方法只需要对整个系统进行一次数值重整化群(NRG)计算,就可以计算出局部量。对于安德森杂质模型,我们表明,杂质内能可以表示为一个纯本地静态关联函数和一项,也涉及到杂质格林函数的总和。后者的温度依赖性在许多情况下可以忽略,从而允许杂质比热$C_{\rm imp}$从局部静态关联函数精确计算;特别是通过$C_{\rm imp}=\frac{\partial E_{\rm ionic}}{\partial T} + 1/2\frac{\partial E_{\rm hyb}}{\partial T}$,其中$E_{\rm ionic}$和$E_{\rm hyb}$分别是(嵌入的)杂质的能量和杂化能量。涉及格林函数的项也可以在其温度依赖性不可忽略的情况下进行评估,向$C_{\rm imp}$添加额外的项。对于非简并的Anderson杂质模型,我们表明,通过与精确的Bethe的计算结果的比较,准确地恢复近藤诱导峰的比热在低温下,以及由于共振能级的高温峰。该方法适用于具有任意局部库仑相互作用的多轨道和多通道安德森杂质模型。欧姆两态系统和各向异性Kondo模型的应用程序也给出了,与Bethe anomalous计算的比较。这种新方法也可能对其他杂质求解器感兴趣,例如,用量子蒙特卡罗技术。

英文摘要:

We introduce a method to obtain the specific heat of quantum impurity models via a direct calculation of the impurity internal energy requiring only the evaluation of local quantities within a single numerical renormalization group (NRG) calculation for the total system. For the Anderson impurity model, we show that the impurity internal energy can be expressed as a sum of purely local static correlation functions and a term that involves also the impurity Green function. The temperature dependence of the latter can be neglected in many cases, thereby allowing the impurity specific heat, $C_{\rm imp}$, to be calculated accurately from local static correlation functions; specifically via $C_{\rm imp}=\frac{\partial E_{\rm ionic}}{\partial T} + 1/2\frac{\partial E_{\rm hyb}}{\partial T}$, where $E_{\rm ionic}$ and $E_{\rm hyb}$ are the energies of the (embedded) impurity and the hybridization energy, respectively. The term involving the Green function can also be evaluated in cases where its temperature dependence is non-negligible, adding an extra term to $C_{\rm imp}$. For the non-degenerate Anderson impurity model, we show by comparison with exact Bethe ansatz calculations that the results recover accurately both the Kondo induced peak in the specific heat at low temperatures as well as the high temperature peak due to the resonant level. The approach applies to multiorbital and multichannel Anderson impurity models with arbitrary local Coulomb interactions. An application to the Ohmic two state system and the anisotropic Kondo model is also given, with comparisons to Bethe ansatz calculations. The new approach could also be of interest within other impurity solvers, e.g., within quantum Monte Carlo techniques.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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