Effects of thermal exchange-correlation functional on thermodynamic quantities of warm dense beryllium

We report thermodynamic properties, including equation of state, principal Hugoniot, heat capacity, and Grüneisen parameter, for beryllium under density-temperature conditions of ρ=3.0-9.0 g/cm3 and T=5-10000 eV, using extended first-principles molecular dynamics method together with finite-temperature exchange-correlation functionals. Compared with zero-temperature exchange-correlation models, our results display appreciable differences of about 3% in modeling the equation of state. Thermal excitations of K-shell electrons and the delocalization of wave functions as well as the merging of energy bands for beryllium along the Hugoniot curve are also presented. In addition to the application of these thermodynamic data to inertial confined fusion and high energy density physics, our results may also serve as useful benchmarks for investigating thermal exchange-correlation effects on thermodynamic properties of WDM, and further help to illustrate mechanisms of inner-shell electron excitation.