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M. Causa, and A. Zupan,
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. Symp. S28, 633-644 (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 at the DFT and HF levels are compared.