Finite-temperature generalized Kohn-Sham theory

Thermal density functional theory has been a powerful tool in simulations of fusion ignition experiments conducted at facilities such as the Laboratory for Laser Energetics and the National Ignition Facility. Hybrid functional approximations, which incorporate a fraction of Fock exchange, offer significant improvements in the accuracy of density functional theory calculations for a large number of molecular systems. A formally exact framework for building zero-temperature hybrid functional approximations is provided by generalized Kohn-Sham theory. This work extends generalized Kohn-Sham theory to finite temperatures to construct a framework for building thermal hybrid approximations. The main points of the proof and its conclusions will be discussed.