DENSITY-FUNCTIONAL LCAO CALCULATION OF PERIODIC-SYSTEMS - A-POSTERIORI CORRECTION OF THE HARTREE-FOCK ENERGY OF COVALENT AND IONIC-CRYSTALS

Numerous density functional theory formulas proposed in the literature are used to compute the total electronic energy of solids, integrating a Posteriori functionals of electronic density, obtained with the periodic linear combination of the atomic orbitals Hartree-Fock method. Formation energies, equilibrium geometries and bulk moduli are calculated for a set of 18 covalent, ionic and semi-ionic crystals. A set of 11 density functional models is used. The calculated observables are compared with experimental data; a statistical analysis is performed to compare the models with greater ease.