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Open Access item Physical meaning of the natural orbitals: Analysis of exactly solvable models

Authors:Helbig, N.
Tokatly, I. V.
Rubio Secades, Ángel
Issue Date:2010
Publisher:American Physical Society
Citation:Physical Review A 81(2): 022504 (2010)
Abstract:We investigate the suitability of natural orbitals as a basis for describing many-body excitations. We analyze to which extent 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 may yield a good approximation. 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.
Description:6 páginas, 6 figuras.-- PACS number(s): 31.15.X−, 31.15.ac
Publisher version (URL):http://dx.doi.org/10.1103/PhysRevA.81.022504
E-ISSNmetadata.dc.identifier.doi = DOI:1094-1622
Appears in Collections:(CFM) Artículos

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