论文标题
电子和离子热铝中的热传输：密度合并的功能理论和深度潜在研究
Thermal Transport by Electrons and Ions in Warm Dense Aluminum: A Combined Density Functional Theory and Deep Potential Study
论文作者
论文摘要
We propose an efficient scheme, which combines density functional theory (DFT) with deep potentials (DP), to systematically study the convergence issues of the computed electronic thermal conductivity of warm dense Al (2.7 g/cm$^3$, temperatures ranging from 0.5 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伪电势。此外，通过绿色kubo方法与DP分子动力学模拟相结合，我们研究了影响离子导热率的尺寸效应。这项工作表明，所提出的方法在评估材料的电子和离子导热率方面有效。
We propose an efficient scheme, which combines density functional theory (DFT) with deep potentials (DP), to systematically study the convergence issues of the computed electronic thermal conductivity of warm dense Al (2.7 g/cm$^3$, temperatures ranging from 0.5 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, the ionic thermal conductivity is obtained by the Green-Kubo method in conjunction with DP molecular dynamics simulations, and we study the size effects in affecting the ionic thermal conductivity. This work demonstrates that the proposed method is efficient in evaluating both electronic and ionic thermal conductivities of materials.
