We propose an efficient scheme that combines density functional theory (DFT) with deep potentials (DPs), to systematically study convergence issues in the computation of the electronic thermal conductivity of warm dense aluminum (2.7 g/cm³ and temperatures ranging from 0.5 eV to 5.0 eV) with respect to the number of k-points, the number of atoms, the broadening parameter, the exchange-correlation functionals, and the pseudopotentials. Furthermore, we obtain the ionic thermal conductivity using the Green–Kubo method in conjunction with DP molecular dynamics simulations, and we study size effects on the ionic thermal conductivity. This work demonstrates that the proposed method is efficient in evaluating both electronic and ionic thermal conductivities of materials.

中文翻译：

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高温致密铝中电子和离子的热传输：密度泛函理论和深势研究的结合

我们提出了一种将密度泛函理论（DFT）与深电势（DPs）相结合的有效方案，以系统地研究热致密铝（2.7 g / cm ^3）和温度范围从0.5 eV至相对于k点的数量，原子的数量，展宽参数，交换相关函数和伪电势，其值为5.0 eV）。此外，我们使用Green-Kubo方法结合DP分子动力学模拟获得离子热导率，并研究尺寸对离子热导率的影响。这项工作表明，所提出的方法可以有效地评估材料的电子和离子导热率。