Self-interaction corrected Kohn--Sham potentials

ORAL

Abstract

Exchange-correlation potentials derived from conventional density-functional approximations fail to exhibit the slow Coulombic decay---a problem that is related to the self-interaction error in the potential. We show how the self-interaction error of standard semilocal approximations can be effectively reduced by employing modified electron densities to construct the corresponding Kohn--Sham potentials. Using this correction scheme in the framework of adiabatic time-dependent density-functional theory we obtain significantly improved electronic excitation energies, especially for Rydberg states.

Authors

  • Viktor N. Staroverov

    Department of Chemistry, The University of Western Ontario, London, Ontario N6A 5B7, Canada, University of Western Ontario