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We report the first wholly non-empirical generalized gradient approximation,non-interacting free energy functional for orbital-free density functionaltheory and use that new functional to provide forces for finite-temperaturemolecular dynamics simulations in the warm dense matter (WDM) regime The newfunctional provides good-to-excellent agreement with reference Kohn-Shamcalculations under WDM conditions at a minuscule fraction of the computationalcost of corresponding orbital-based simulations.

Non-empirical Generalized Gradient Approximation Free Energy Functional for Orbital-free Simulations