Density functional LCAO calculations for solids: Comparison among Hartree–Fock, DFT local density approximation, and DFT generalized gradient approximation structural properties

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 ( GCA ) 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.