Density–Functional LCAO calculations for solids: Comparison between Hartree–Fock and Kohn–Sham structural properties

The Density–Functional method, with Linear Combination of Atomic Orbitals, has been applied to eight crystals: the lattice equilibrium parameters, and the lattice formation energies have been calculated at the Hartree–Fock level (HF), at the hybrid Hartree–Fock Density‐Functional level (DFT/HF), and at the Kohn–Sham Density‐Functional level (DFT). The band structures and the electronic charge distributions calculated at the DFT and HF levels are compared. © 1994 John Wiley & Sons, Inc. Copyright © 1994 John Wiley & Sons, Inc.