Density-Corrected Density Functional Theory for Solids

Density-corrected density functional theory (DC-DFT) considers whether self-consistent densities yield optimal energetics in Kohn-Sham calculations. With considerable success in molecular calculations, we here apply DC-DFT to solid-state calculations with Hartree-Fock (HF) densities. We resolve a known anomaly: that dispersion corrections can worsen results as one climbs Jacob’s ladder. This is illustrated for simple covalent solids, such as Si. The relative energetics of phases of ice are also