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A. Zupan, and M. Causa,
Density Functional LCAO calculations for solids: comparison
among Hartree-Fock, DFT Local Density Approximation, and DFT
Generalized Gradient Approximation structural properties,
Int. J. Quantum Chem. 56, 337-344 (1995).
Abstract:
In this article, the results of a recently implemented DFT a posteriori and
Kohn-Sham (KS) linear combination of atomic orbitals computational scheme for
solids are presented. The equilibrium lattice parameters, bulk moduli, and
lattice energies are calculated for eight crystllized 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 energies has been found for GGA potentials.