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We introduce a practical hybrid approach that combines orbital-free densityfunctional theory (DFT) with Kohn-Sham DFT for speeding up first-principlesmolecular dynamics simulations. Equilibrated ionic configurations are generatedusing orbital-free DFT for subsequent Kohn-Sham DFT molecular dynamics. Thisleads to a massive reduction of the simulation time without any sacrifice inaccuracy. We assess this finding across systems of different sizes andtemperature, up to the warm dense matter regime. To that end, we use the cosinedistance between the time series of radial distribution functions representingthe ionic configurations. Likewise, we show that the equilibrated ionicconfigurations from this hybrid approach significantly enhance the accuracy ofmachine-learning models that replace Kohn-Sham DFT. Our hybrid scheme enablessystematic first-principles simulations of warm dense matter that are otherwisehampered by the large numbers of atoms and the prevalent high temperatures.Moreover, our finding provides an additional motivation for developing kineticand noninteracting free energy functionals for orbital-free DFT.

Accelerating Equilibration in First-Principles Molecular Dynamics with Orbital-Free Density Functional Theory