Natural occupation numbers in two-electron quantum rings

Vincent Tognetti*, Pierre François Loos

*Corresponding author for this work

    Research output: Contribution to journalArticlepeer-review

    10 Citations (Scopus)

    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.

    Original languageEnglish
    Article number054108
    JournalJournal of Chemical Physics
    Volume144
    Issue number5
    DOIs
    Publication statusPublished - 7 Feb 2016

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