An alternative approach for the calculation of correlation energy in periodic systems: a hybrid MP2(B3LYP) study of the He–MgO(100) interaction

Abstract

A practical and efficient method for exploiting second order Rayleigh–Schrödinger perturbation theory to approximate the correlation energy contribution to the London dispersion interaction is presented. The correlation energy is estimated as the Møller–Plesset contribution computed using single particle orbitals from hybrid exchange density functional theory as the reference state.