The Kohn–Sham treatment of anions via the localized Hartree–Fock method

Abstract

Kohn–Sham calculations of small anions with the localized Hartree–Fock (LHF) method, a recently developed effective exact exchange Kohn–Sham (KS) method, are presented. In contrast to conventional KS methods employing density-functionals from the local density or from generalized gradient approximations, the LHF approach yields bound anions, and thus, is found to be suitable for the treatment of anions. The superiority of the LHF method over conventional KS approaches originates in the fact that the former, in contrast to the latter, is free of Coulomb self-interaction. This is demonstrated by a discussion of the involved exchange and effective KS potentials.