On the delta function broadening in the Kubo-Greenwood equation

被引：7

作者：

Bulanchuk, Pavlo ^{[1
]}

机构：

[1] Penn State Univ, 104 Davey Lab, University Pk, PA 16802 USA

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2021年 / 261卷

关键词：

Linear response; Kubo-Greenwood; Delta function broadening;

D O I：

10.1016/j.cpc.2020.107714

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

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 introduce a nonlinear extrapolation procedure executed in systems with periodic boundary conditions, which predicts conductivity close to the thermodynamic limit even for very small systems. The scheme also overcomes a large part of the usual ambiguities of the DC conductivity definition for finite systems. We numerically compare our method to the Landauer equation-based approach and find both techniques to be consistent with each other. (C) 2020 Elsevier B.V. All rights reserved.

引用

页数：9

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