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Published on: May 13, 2013
Can the Kohn-Sham gap be larger than the fundamental gap?
1African Institute for Mathematical Sciences (AIMS-Cameroon), P.O. Box 608 Limbe, Crystal Gardens, South West Region, Cameroon. kety.kossi@aims-cameroon.org.
Abstract:
It is often stated that the exact Kohn-Sham HOMO-LUMO gap underestimates the fundamental gap. Here, using the Hubbard dimer as a model Hamiltonian, we show numerically that the exact Kohn-Sham gap can be larger than the fundamental gap.
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