Thermal transport by electrons and ions in warm dense aluminum: A combined density functional theory and deep potential study

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