Significance of the highest occupied Kohn-Sham eigenvalue
- 15 November 1997
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 56 (19) , 12042-12045
- https://doi.org/10.1103/physrevb.56.12042
Abstract
Perdew et al. gave a proof that the highest occupied Kohn-Sham eigenvalue of an -electron system represents the negative of the ionization energy (or electron affinity if . I argue that this cannot be the case.
Keywords
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