HF and DFT calculations of MgO surface energy and electrostatic potential using two‐ and three‐periodic models

Hartree–Fock (HF) and density functional (DFT) LCAO calculations of single (2D) and periodical (3D) slab models of MgO crystal are presented. HF and DFT methods produce very close results for the surface energy and electrostatic potential and exhibit the same convergence properties, with the slab thickness increasing both for 2D and 3D models.