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    Orbital-free density functionals based on real and reciprocal space separation by Bishal Thapa, Tracey G. Oellerich, Maria Emelianenko, Phanish Suryanarayana, Igor I. Mazin

    Published 2025-05-01
    “…Through a number of representative cases, we demonstrate that our machine-learned model provides more than an order-of-magnitude improvement in the accuracy of the frozen-phonon energies compared to the TFW KEDF, with negligible increase in the computational cost. Overall, this work opens an avenue for the construction of accurate KEDFs for OF-DFT.…”
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