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 language | English |
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Article number | 054108 |
Journal | Journal of Chemical Physics |
Volume | 144 |
Issue number | 5 |
DOIs | |
Publication status | Published - 7 Feb 2016 |