Applying an Explicit Temperature-dependent Generalized Gradient Approximation to Warm Dense Matter: Thermal PBE

Using the methodology of Kozlowski et al. [1] to extend the temperature dependence of the Perdew–Burke–Ernzerhof (PBE) generalized gradient approximation, we implement the thermal equivalent of the PBE functional (tPBE) in a plane wave code to study the equilibrium properties such as energies, pressures, and forces of warm dense matter using density functional theory and linear-response properties such as the electrical conductivity, dynamic structure factor using time-dependent density functional theory. In addition, we compare the effects with the thermal equivalent of LDA [2,3] and the ground-state LDA and PBE functionals.