Natural occupation numbers in two-electron quantum rings.
Identifieur interne : 002211 ( PubMed/Curation ); précédent : 002210; suivant : 002212Natural occupation numbers in two-electron quantum rings.
Auteurs : Vincent Tognetti [France] ; Pierre-François Loos [Australie]Source :
- The Journal of chemical physics [ 1089-7690 ] ; 2016.
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.
DOI: 10.1063/1.4940919
PubMed: 26851909
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<front><div type="abstract" xml:lang="en">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.</div>
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