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. (C) 1994 John Wiley and Sons, Inc.