Natural occupation numbers in two-electron quantum rings

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 ex...

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Veröffentlicht in:The Journal of chemical physics 2016-02, Vol.144 (5), p.054108-054108
Hauptverfasser: Tognetti, Vincent, Loos, Pierre-François
Format: Artikel
Sprache:eng
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Zusammenfassung: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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4940919