Theoretical analysis demonstrates improved noninteracting kinetic energy accuracy in orbital-free Kohn-Sham calculations, highlighting a pathway toward faster electronic structure simulations.
The universal functional of Hohenberg-Kohn is given as a coupling-constant integral over the density as a functional of the potential. Conditions are derived under which potential-functional approximations are variational. Construction via this method and imposition of these conditions are shown to greatly improve the accuracy of the noninteracting kinetic energy needed for orbital-free Kohn-Sham calculations.
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Cangi et al. (2011) studied this question.
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