Can the Kohn-Sham gap be larger than the fundamental gap?

Phys Chem Chem Phys

School of Physics, University of the Witwatersrand, P.O. Wits, Johannesburg 2050, South Africa.

Published: September 2024

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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http://dx.doi.org/10.1039/d4cp02688hDOI Listing

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