暖密铝中电子和离子的热输运：一项结合密度泛函理论与深度势的研究
Thermal Transport by Electrons and Ions in Warm Dense Aluminum: A Combined Density Functional Theory and Deep Potential Study
AI总结：
提出结合DFT与深度势的高效方案，系统考察暖密铝电子热导率的多参数收敛性，并用Green-Kubo与DP分子动力学计算离子热导率及尺寸效应。
摘要：
我们提出一种将密度泛函理论（DFT）与深度势（DP）相结合的高效方案，用于系统研究在密度为2.7 g/cm³、温度为0.5至5.0 eV条件下，暖密铝计算所得电子热导率关于k点数量、原子数量、展宽参数、交换-关联泛函以及赝势的收敛问题。此外，离子热导率通过Green-Kubo方法结合DP分子动力学模拟获得，并且我们研究了影响离子热导率的尺寸效应。本工作表明，所提出的方法在评估材料的电子和离子热导率方面是高效的。
英文摘要：
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 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.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
