Abstract:

Applications of warm dense matter include inertial confinement fusion, models of exoplanet interiors, andmatter under extreme shock conditions - all of which have been studied using DFT. Most successfulsimulations, however, use existing ground-state approximations to the exchange-correlation free energy.While this is valid in both the low- and high-temperature limits, errors of up to 15% have been reported inbetween. Toeliminate this uncertainty, we generate the temperature-dependence of PBE through a sequence of Kohn-Sham CP-DFTcalculations [1, 2] that yield approximate exchange-correlation holes at finite temperatures, leading to a simple unambiguous  finite-temperature PBE that satisfies many exact conditions.

                       

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

                       

[2] D. Perchak, et al. “Correlation Energy of the Uniform Gas Determined by Ground State ConditionalProbability Density Functional Theory.” Phys. Rev. B 105, 165143 (2022).

                       

We acknowledge funding from the Department of Energy Award No. DE-FG02-08ER46496.