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• W2081217899 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 functional models is used. The calculated observables are compared with experimental data; a statistical analysis is performed to compare the models with greater ease." @default.
• W2081217899 created "2016-06-24" @default.
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• W2081217899 date "1994-04-01" @default.
• W2081217899 modified "2023-10-16" @default.
• W2081217899 title "Density functional LCAO calculation of periodic systems. A posteriori correction of the Hartree-Fock energy of covalent and ionic crystals" @default.
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• W2081217899 doi "https://doi.org/10.1016/0009-2614(94)00179-0" @default.
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