论文标题
非扰动$ ab $ $ $ $ initio $用于计算液态金属的电导率的方法
Non-perturbative $ab$ $initio$ approach for calculating the electrical conductivity of a liquid metal
论文作者
论文摘要
我们提出了一种非扰动$ ab $ $ $ $ INITIO $方法来计算液态金属的电导率。我们的方法是基于久保公式和电子 - 音波耦合理论（EPC），与基于Kubo-Greenwood公式的常规经验方法不同，充分考虑了电子与移动离子之间耦合的效果。我们表明，高温下的电导率取决于EPC参数$λ_{\ Mathrm {tr}} $，可以通过离子诱导的电子散射矩阵的相关性来非扰动地推断。后者可以在分子动力学模拟中评估。基于密度功能理论和伪能力方法，我们以$ ab $ $ $ initio $的方式实现了该方法。我们将其应用于液体钠，并与实验相吻合。这种方法是有效的，并且基于严格的理论，适用于一般金属液体系统。
We propose a non-perturbative $ab$ $initio$ approach to calculate the electrical conductivity of a liquid metal. Our approach is based on the Kubo formula and the theory of electron-phonon coupling (EPC), and unlike the conventional empirical approach based on the Kubo-Greenwood formula, fully takes into account the effect of coupling between electrons and moving ions. We show that the electrical conductivity at high temperature is determined by an EPC parameter $λ_{\mathrm{tr}}$, which can be inferred, non-perturbatively, from the correlation of electron scattering matrices induced by ions. The latter can be evaluated in a molecular dynamics simulation. Based on the density-functional theory and pseudopotential methods, we implement the approach in an $ab$ $initio$ manner. We apply it to liquid sodium and obtain results in good agreement with experiments. This approach is efficient and based on a rigorous theory, suitable for applying to general metallic liquid systems.
