Correlation effects in MgO and CaO: Cohesive energies and lattice constants
arXiv:mtrl-th/9609001 · doi:10.1103/PhysRevB.54.13529
Abstract
A recently proposed computational scheme based on local increments has been applied to the calculation of correlation contributions to the cohesive energy of the CaO crystal. Using ab-initio quantum chemical methods for evaluating individual increments, we obtain 80% of the difference between the experimental and Hartree-Fock cohesive energies. Lattice constants corrected for correlation effects deviate by less than 1% from experimental values, in the case of MgO and CaO.
LaTeX, 4 figures