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Natural occupation numbers in two-electron quantum rings

Abstract : Natural orbitals (NOs) are central constituents for evaluating correlation energies through efficient approximations. Here, we report the closed-form expression of the NOs of two-electron quantum rings, which are prototypical finite-extension systems and new starting points for the development of exchange-correlation functionals in density functional theory. We also show that the natural occupation numbers for these two-electron paradigms are in general non-vanishing and follow the same power law decay as atomic and molecular two-electron systems.
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https://hal-normandie-univ.archives-ouvertes.fr/hal-02046244
Contributor : Madeleine Roux-Merlin <>
Submitted on : Friday, February 22, 2019 - 3:37:29 PM
Last modification on : Thursday, July 2, 2020 - 3:29:22 AM

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Vincent Tognetti, P.-F. Loos. Natural occupation numbers in two-electron quantum rings. Journal of Chemical Physics, American Institute of Physics, 2016, 144 (5), pp.e54108. ⟨10.1063/1.4940919⟩. ⟨hal-02046244⟩

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