Generating the Temperature-Dependence of PBE*

Finite-Temperature Density Functional Theory (FT-DFT) has been instrumental to the study of warm dense matter in the past few decades. However, even the best of our modern calculations are imperfect, and typically make use of ground state functionals that ignore the temperature-dependence of the exchange-correlation energy. The effects of this limitation are unknown, but may play a significant role in our understanding of warm dense matter. To correct this, we derive the temperature-dependence of PBE through a scheme of Kohn-Sham calculations [1] that yield accurate exchange-correlation holes at finite temperatures.

[1] R. J. McCarty, et al. “Bypassing the Energy Functional in Density Functional Theory: Direct Calculation of Electronic Energies from Conditional Probability Densities.” Phys. Rev. Lett. 125, 266401 (2020).