The Density-Functional method, with Linear Combination of Atomic Orbitals, has been applied to eight crystals: the lattice equilibrium parameters, and the lattice formation energies have been calculated at the Hartree-Fock level (HF), at the hybrid Hartree-Fock Density-Functional level (DFT/HF), and at the Kohn-Sham Density-Functional level (DFT). The band structures and the electronic charge distributions calculated at the DFT and HF levels are compared. (C) 1994 John Wiley and Sons, Inc.
Density-functional Lcao Calculations For Solids - Comparison Between Hartree-fock and Kohn-sham Structural-properties / Causa', Mauro; A., Zupan. - In: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. - ISSN 0020-7608. - STAMPA. - (1994), pp. 633-644.
Density-functional Lcao Calculations For Solids - Comparison Between Hartree-fock and Kohn-sham Structural-properties
CAUSA', Mauro;
1994
Abstract
The Density-Functional method, with Linear Combination of Atomic Orbitals, has been applied to eight crystals: the lattice equilibrium parameters, and the lattice formation energies have been calculated at the Hartree-Fock level (HF), at the hybrid Hartree-Fock Density-Functional level (DFT/HF), and at the Kohn-Sham Density-Functional level (DFT). The band structures and the electronic charge distributions calculated at the DFT and HF levels are compared. (C) 1994 John Wiley and Sons, Inc.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.