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

Abstract

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.

9 pages, 6 figures

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• Identification and Resolution of Unphysical Multielectron Excitations in the Real-Time Time-Dependent Kohn-Sham Formulation
• Bundled matrix product states represent low-energy excitations faithfully