On the delta function broadening in the Kubo-Greenwood equation

DOI10.1016/J.CPC.2020.107714zbMATH Open1518.78002arXiv1907.12712OpenAlexW3112376520MaRDI QIDQ6158852FDOQ6158852

Authors: Pavlo Bulanchuk 

Publication date: 31 May 2023

Published in: Computer Physics Communications (Search for Journal in Brave)

Abstract: 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.

Full work available at URL: https://arxiv.org/abs/1907.12712

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zbMATH Keywords

linear responseKubo-Greenwooddelta function broadening

Mathematics Subject Classification ID

Technical applications of optics and electromagnetic theory (78A55) Motion of charged particles (78A35) Disordered systems (random Ising models, random Schrödinger operators, etc.) in equilibrium statistical mechanics (82B44) Statistical mechanics of magnetic materials (82D40)

Cites Work

• The kernel polynomial method
• Kubo-Greenwood electrical conductivity formulation and implementation for projector augmented wave datasets

Cited In (1)

• AN ANALYTICAL FORMULATION FOR CALCULATING INFRARED ABSORPTION AND ELECTRICAL CONDUCTANCE IN AMORPHOUS SOLIDS

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