An Energy Integration Free Kubo-Bastin Formula Decomposition

TL;DR

This paper introduces a reformulation of the Kubo-Bastin decomposition that removes the need for numerical energy integration, significantly reducing computational effort in calculating transport coefficients for periodic systems.

Contribution

The authors present an analytical energy integration method for the Kubo-Bastin formula, streamlining calculations in spintronics and condensed matter physics.

Findings

Reduces computational cost of transport calculations

Simplifies evaluation of transport coefficients

Eliminates numerical energy integration in Kubo-Bastin decomposition

Abstract

Kubo formulae play a central role in modern spintronics and condensed matter physics, serving as the foundational ground for studying transport responses in the linear regime. In this work, we propose a reformulation of the widely used Kubo-Bastin decompositions that eliminates the need for numerical energy integration. By performing these integrations analytically for generic periodic systems, our approach drastically reduces computational cost and simplifies the evaluation of transport coefficients.