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Author Helbig, N. ♦ Tokatly, I. V. ♦ Rubio, A.
Source arXiv.org
Content type Text
File Format PDF
Date of Submission 2009-10-14
Language English
Subject Domain (in DDC) Computer science, information & general works ♦ Natural sciences & mathematics ♦ Physics
Subject Keyword Condensed Matter - Other Condensed Matter ♦ physics:cond-mat
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.
Description Reference: Physical Review A 81, 022504 (2010)
Educational Use Research
Learning Resource Type Article
Page Count 9


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