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M. Causa, and A. Zupan, Density Functional LCAO calculation of periodic
systems. A posteriori correction of the Hartree Fock Energy of covalent and
ionic crystals, Chem. Phys. Lett. 220, 145-153 (1994).
Abstract:
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 functionals models is used.
The calculated observables are compared with experimental data; a statistical
analysis is performed to compare the models with greater ease.