Is there a physical meaning of the natural orbitals? Analysis of exactly solvable models

Details Is there a physical meaning of the natural orbitals? Analysis of exactly solvable models Is there a physical meaning of the natural orbitals? Analysis of exactly solvable models

2009-10-14

arxiv.org/abs/0910.2635v1

Physical Review A 81, 022504 (2010)

Physics

Condensed Matter

Other Condensed Matter

9 pages, 6 figures

Scientific paper

10.1103/PhysRevA.81.022504

We investigate the suitability of natural orbitals as a basis for describing many-body excitations. We analyze to which extend the natural orbitals describe both bound as well as ionized excited states and show that depending on the specifics of the excited state the ground-state natural orbitals yield a good approximation or not. We show that the success of reduced density-matrix functional theory in describing molecular dissociation lies in the flexibility provided by fractional occupation numbers while the role of the natural orbitals is minor.

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