A non-iterative method for vertex corrections of the Kubo formula for electric conductivity

DOI10.1016/J.CPC.2020.107551MaRDI QIDQ6041002zbMATH OpenFDO

Authors Yiwen Wei, Chao-Kai Li, Yuchuang Cao, Ji Feng

Publication date 25 May 2023

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

Full work available at URL https://arxiv.org/abs/2005.06759

zbMATH Keywords

Kubo formulaquantum transportBethe-Salpeter equationrank factorizationvertex corrections

Mathematics Subject Classification ID

Statistical mechanics, structure of matter (82-XX) Quantum theory (81-XX)

Abstract: In computing electric conductivity based on the Kubo formula, the vertex corrections describe such effects as anisotropic scattering and quantum interference and are important to quantum transport properties. These vertex corrections are obtained by solving Bethe-Salpeter equations, which can become numerically intractable when a large number of k-points and multiple bands are involved. We introduce a non-iterative approach to the vertex correction based on rank factorization of the impurity vertices, which significantly alleviate the computational burden. We demonstrate that this method can be implemented along with effective Hamiltonians extracted from electronic structure calculations on perfect crystals, thereby enabling quantitative analysis of quantum effects in electron conduction for real materials.

Cites work

• Calculating the Singular Values and Pseudo-Inverse of a Matrix
• Computational Complexity and Numerical Stability
• EPW: a program for calculating the electron-phonon coupling using maximally localized Wannier functions
• Necessary and Sufficient Conditions for the Existence of a Conjugate Gradient Method
• Wannier90: A tool for obtaining maximally-localised Wannier functions
• \textsc{BoltzWann}: a code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis
• woptic: Optical conductivity with Wannier functions and adaptive k-mesh refinement

Cited in

(1)

• Validity ofnth-Order Conductivity by the General Projection-Reduction Method

This page was built for publication: A non-iterative method for vertex corrections of the Kubo formula for electric conductivity

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q6041002)