Significance of the highest occupied Kohn-Sham eigenvalue
Abstract
Perdew et al. gave a proof that the highest occupied Kohn-Sham eigenvalue of an N-electron system represents the negative of the ionization energy (or electron affinity if N=Z+1). I argue that this cannot be the case.
- Publication:
-
Physical Review B
- Pub Date:
- November 1997
- DOI:
- Bibcode:
- 1997PhRvB..5612042K
- Keywords:
-
- 71.15.Mb;
- 02.70.Rw;
- 31.15.Ew;
- Density functional theory local density approximation gradient and other corrections;
- Density-functional theory