Fitting Conventional and Neural Exchange-Correlation Functionals to Accurate Densities without Self-Consistent Fields
Yuhao ChenDonald G. TruhlarXiao He
Nov 2026
Artificial Intelligence
Abstract
Exchange-correlation functionals are usually fitted with energy-only losses, so better energies often bring worse densities. We introduce a workflow that predicts in closed form, from one Fock build on inverse Kohn-Sham orbitals of any accurate density, a functional's self-consistent density, and fits it to that density with no self-consistent-field solution. Fitted convexly, a CF22D-form hybrid beats CF22D and MN15 on unseen energies, dipole moments, and unfitted densities (6.8- and 22-fold lower density error). A neural meta-GGA fitted to 6 energies and 11 densities beats SCAN in both.
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