Natural occupation numbers in two-electron quantum rings

Journal Article · Sun Feb 07 00:00:00 EST 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4940919· OSTI ID:22493709

Tognetti, Vincent ^[1]; Loos, Pierre-François ^[2]

---

1. Normandy Univ., COBRA UMR 6014 & FR 3038, Université de Rouen, INSA Rouen, CNRS, 1 rue Tesniére, 76821 Mont Saint Aignan, Cedex (France)
2. Research School of Chemistry, Australian National University, Canberra ACT 2601 (Australia)

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.

• OSTI ID: 22493709
• Journal Information: Journal of Chemical Physics, Vol. 144, Issue 5; Other Information: (c) 2016 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
APPROXIMATIONS
ATOMS
DENSITY FUNCTIONAL METHOD
ELECTRON CORRELATION
ELECTRONS
FUNCTIONALS
MOLECULES
NANOSTRUCTURES
RINGS