Density functional theory is taken into account to correct 'a posteriori' the total energy calculated with ab initio Hartree-Fock theory. Two models are adopted: the first one is the local density approximation parametrized by Ceperley and Alder while the second one is non-local and corresponds to the formulation proposed by Perdew. The changes in physical properties of ionic sulfide compounds (equilibrium geometry, formation energy, elastic constants, phase transition B-1 --> B-3 in MgS and surface relaxation) associated with the electronic correlation are evaluated.
Density-functional Lcao Calculations of Periodic-systems - Effect of An A-posteriori Correction of the Hartree-fock Energy On the Physical-properties of Ionic Sulfur-compounds / A., Lichanot; M., Merawa; Causa', Mauro. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - STAMPA. - 246:(1995), pp. 263-268. [10.1016/0009-2614(95)01098-T]
Density-functional Lcao Calculations of Periodic-systems - Effect of An A-posteriori Correction of the Hartree-fock Energy On the Physical-properties of Ionic Sulfur-compounds
CAUSA', Mauro
1995
Abstract
Density functional theory is taken into account to correct 'a posteriori' the total energy calculated with ab initio Hartree-Fock theory. Two models are adopted: the first one is the local density approximation parametrized by Ceperley and Alder while the second one is non-local and corresponds to the formulation proposed by Perdew. The changes in physical properties of ionic sulfide compounds (equilibrium geometry, formation energy, elastic constants, phase transition B-1 --> B-3 in MgS and surface relaxation) associated with the electronic correlation are evaluated.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.