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Updated: May 1, 2026

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Exchange-correlation functionals from the strong interaction limit of DFT: applications to model chemical systems
Francesc Malet1, André Mirtschink, Klaas J H Giesbertz
1Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling, FEW, Vrije Universiteit, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands. f.maletgiralt@vu.nl p.gorigiorgi@vu.nl.
Abstract:
We study one-dimensional model chemical systems (representative of their three-dimensional counterparts) using the strictly-correlated electron (SCE) functional, which, by construction, becomes asymptotically exact in the limit of infinite coupling strength. The SCE functional has a highly non-local dependence on the density and is able to capture strong correlation within the Kohn-Sham theory without introducing any symmetry breaking. Chemical systems, however, are not close enough to the strong-interaction limit so that, while ionization energies and the stretched H2 molecule are accurately described, total energies are in general too low. A correction based on the exact next leading order in the expansion at infinite coupling strength of the Hohenberg-Kohn functional largely improves the results.
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