Effects of Non-local Pseudopotentials on the Electrical and Thermal Transport Properties of Aluminum: A Density Functional Theory Study

Abstract

Accurate prediction of electron transport coefficients is crucial for understanding warm dense matter. Utilizing the density functional theory (DFT) with the Kubo-Greenwood formula is widely used to evaluate the electrical and thermal conductivities of electrons. By adding the non-local potential correction term that appears in the dynamic Onsager coefficient and using two different norm-conserving pseudopotentials, we predict the electrical and thermal conductivities of electrons for liquid Al (1000 K) and warm dense Al (0.2 to 10 eV). We systematically investigate the effects of non-local terms in the pseudopotentials and the frozen-core approximation on the conductivities. We find that taking into account the non-local potential correction and validating the frozen core approximation is essential for accurately calculating the electrical and thermal transport properties of electrons across a wide range of temperatures.