Effects of nonlocal pseudopotentials on the electrical and thermal transport properties of aluminum: A density functional theory study

Accurate prediction of electron transport coefficients is crucial for understanding warm dense matter. The authors adopt here the Kubo-Greenwood formula and density functional theory, which are implemented within the ABACUS package, to study the electrical and thermal transport properties of aluminum. They highlight the importance of considering the nonlocal potential correction and validating the frozen core approximation for accurately calculating the electrical and thermal transport properties of electrons in liquid and warm dense aluminum (0.2--10 eV).