Correlation correction to the Hartree-Fock total energy of solids

Abstract

The possibility of an a posteriori correction to the Hartree-Fock total energy of periodic systems through the use of a density functional for the correlation energy is explored. The functional proposed by Colle and Salvetti [Theor. Chim. Acta 37, 329 (1975)] has been adopted, which presents many attractive features: For example, the electronic self-interaction is excluded (no correlation for one electron systems). Computational details for the calculation from an ab initio Hartree-Fock crystalline orbital linear combination of atomic orbital density are reported. Quite good results are obtained for MgO and diamond, whereas for metallic lithium the correlation energy is underestimated by about 50%.