DENSITY FUNCTIONAL LCAO CALCULATIONS FOR SOLIDS - COMPARISON AMONG HARTREE-FOCK, DFT LOCAL DENSITY APPROXIMATION, AND DFT GENERALIZED GRADIENT APPROXIMATION STRUCTURAL PROPERTIES

摘要

In this article, the results of a recently implemented DFT a posteriori and Kohn-Sham (Ks) linear combination of atomic orbital computational scheme for solids are presented. The equilibrium lattice parameters, bulk moduli, and lattice energies are calculated for eight crystallized systems. Local density approximation (LDA) and generalized gradient approximation (GGA) functionals and potentials are used. The maps of the Hartree-Fock (HF) and Ks electronic densities and band structures are depicted. The Ks results confirm the trend of the a posteriori scheme. Very good agreement between calculated and experimental lattice energies has been found for GGA potentials. (C) 1995 John Wiley & Sons, Inc. [References: 32]