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On the delta function broadening in Kubo–Greenwood equation
Computer Physics Communications ( IF 6.3 ) Pub Date : 2021-04-01 , DOI: 10.1016/j.cpc.2020.107714
Pavlo Bulanchuk

Understanding DC electrical conductivity is crucial for the study of materials. Macroscopic DC conductivity can be calculated from first principles using the Kubo-Greenwood equation. The procedure involves finding the thermodynamic limit of the current response to an electric field that is slowly switched on, and then taking the limit of the switching rate to zero. We develop a nonlinear extrapolation procedure executed in systems with periodic boundary conditions, which predicts conductivity close to the thermodynamic limit even for tiny systems. The scheme also overcomes a large part of the usual ambiguities of the DC conductivity definition for finite systems. We compare our method to the Landauer approach, which is based on attaching infinite leads to the system.

中文翻译:

关于 Kubo-Greenwood 方程中 delta 函数的展宽

了解直流电导率对于材料研究至关重要。可以使用 Kubo-Greenwood 方程根据第一原理计算宏观直流电导率。该过程包括找到电流对缓慢开启的电场响应的热力学极限,然后将转换速率的极限设为零。我们开发了一种在具有周期性边界条件的系统中执行的非线性外推程序,即使对于微小系统,它也可以预测接近热力学极限的电导率。该方案还克服了有限系统 DC 电导率定义的大部分常见歧义。我们将我们的方法与基于将无限线索附加到系统的 Landauer 方法进行比较。
更新日期:2021-04-01
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