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

DOI10.1016/J.CPC.2020.107551arXiv2005.06759MaRDI QIDQ6041002FDOQ6041002

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

Publication date: 25 May 2023

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

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.

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)

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Cited In (1)

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

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