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We compare the behavior of the finite-temperature Hartree-Fock model withthat of thermal density functional theory using both ground-state andtemperature-dependent approximate exchange functionals. The test system is bccLi in the temperature-density regime of warm dense matter (WDM). In thisexchange-only case, there are significant qualitative differences in resultsfrom the three approaches. Those differences may be important forBorn-Oppenheimer molecular dynamics studies of WDM with ground-stateapproximate density functionals and thermal occupancies. Such calculationsrequire reliable regularized potentials over a demanding range of temperaturesand densities. By comparison of pseudopotential and all-electron results at${\mathrm T} = 0$K for small Li clusters of local bcc symmetry and bond-lengthsequivalent to high density bulk Li, we determine the density ranges for whichstandard projector augmented wave (PAW) and norm-conserving pseudopotentialsare reliable. Then we construct and use all-electron PAW data sets with a smallcutoff radius which are valid for lithium densities up to at least 80 g/cm$^3$.

Comparison of Density Functional Approximations and the Finite-temperature Hartree-Fock Approximation in Warm Dense Lithium