Application of the Zhao-Morrison-Parr Inversion Method to Thermalized Systems

A major interest of the high energy density community is inertial confinement fusion as a clean energy source. A better understanding of Solid-to-plasma dynamics is needed to help facilitate further development of the necessary technologies for fusion experiments. To improve simulations for these high-temperature, high-pressure conditions, more accurate approximations of the exchange-correlation potential in density functional theory are needed. Density inversions are a method to obtain the exact exchange-correlation potential of zero-temperature systems, which can then inform new approximations. The work presented here will demonstrate the application of the Zhao-Morrison-Parr inversion method to thermalized densities of small diatomic molecules generated using the Octopus code.