Density functional LCAO calculation of periodic systems. A posteriori correction of the Hartree-Fock energy of covalent and ionic crystals

✍ Scribed by M. Causà; A. Zupan

• Publisher: Elsevier Science
• Year: 1994
• Tongue: English
• Weight: 795 KB
• Volume: 220
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(94)00179-0

✦ Synopsis

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.