On the delta function broadening in the Kubo-Greenwood equation

DOI10.1016/J.CPC.2020.107714MaRDI QIDQ6158852zbMATH OpenOpenAlexFDO

Authors Pavlo Bulanchuk

Publication date 31 May 2023

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

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

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)

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.

Recommendations

• Linear scaling quantum transport methodologies
• A real-space renormalization approach to the Kubo–Greenwood formula in mirror Fibonacci systems
• Ab initio calculations of thermal conductivity of metals with hot electrons
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• Derivation of the Drude conductivity from quantum kinetic equations

Cites work

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

Cited in

(1)

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

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