Abstract:
Novel density functional - Hartree-Fock hybrid method of electronic structure calculation is proposed and its implementation described. The approach bears a close resemblance to the LDA+U method, it is parameter free, however. As an illustration the method is applied to hcp Gd, FeF₂ and NiO and the results are compared with the results obtained by local spin density and generalized gradient approximations to the density functional theory and with the results obtained by the Hartree-Fock method.