Frozen density embedding calculations with the orbital-dependent localized Hartree–Fock Kohn–Sham potential

Abstract

We extend the Kohn–Sham equations with constrained density (KSCED) to the use of orbital dependent functionals, namely the localized Hartree–Fock (LHF) functional, which is free from the Coulomb self-interaction error. We show that the LHF-KSCED approach yields an accurate description of the embedded density of weakly-bound systems. This performance is rationalized in terms of the reduced importance of the nonadditive kinetic embedding contributions in LHF-KSCED calculations.As a sample application of the LHF-KSCED method we study the ionization potential of solvated thymine.