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.
Density-functional Lcao Calculation of Periodic-systems - A-posteriori Correction of the Hartree-fock Energy of Covalent and Ionic-crystals / Causa', Mauro; A., Zupan. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - STAMPA. - 220:(1994), pp. 145-153. [10.1016/0009-2614(94)00179-0]
Density-functional Lcao Calculation of Periodic-systems - A-posteriori Correction of the Hartree-fock Energy of Covalent and Ionic-crystals
CAUSA', Mauro;
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 functional models is used. The calculated observables are compared with experimental data; a statistical analysis is performed to compare the models with greater ease.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
