论文标题
用于电导率的Kubo公式的顶点校正的非著作方法
A non-iterative method for the vertex corrections of the Kubo formula for electric conductivity
论文作者
论文摘要
在计算基于Kubo公式的电导率时，顶点校正描述了诸如各向异性散射和量子干扰等效果，对于量子运输特性很重要。这些顶点校正是通过求解Bethe-Salpeter方程来获得的，当涉及大量的K点和多个频段时，它们在数值上可能会在数值上棘手。我们基于杂质顶点的等级分解对顶点校正介绍了一种非著作方法，从而大大减轻了计算负担。我们证明，可以与从电子结构计算中提取的有效汉密尔顿人一起实现此方法，从而实现对真实材料电子传导中量子效应的定量分析。
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.
