Though the exact ensemble energy functional is free from self-interaction and ghost-interaction (i.e. self-interaction between the elements of the ensemble), approximations generally suffer from both self- and ghost-interactions. Recently, a ghost-interaction-free ensemble Kohn-Sham potential has been proposed. Combining this newly proposed method with the self-interaction-free Perdew-Zunger approximation, now a ghost- and self-interaction-corrected (GSIC) ensemble Kohn-Sham potential is presented. Total ensemble energies and excitation energies are obtained with GSIC local Vosko-Wilk-Nusair exchange-correlation potential for some light atoms.
|Number of pages||8|
|Journal||Journal of Physics B: Atomic, Molecular and Optical Physics|
|Publication status||Published - Oct 28 2003|
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics