Regensburg 2010 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 55: Density functional theory and beyond for real materials II
O 55.7: Vortrag
Mittwoch, 24. März 2010, 16:30–16:45, H34
Is there a physical meaning of the natural orbitals? Analysis of exactly solvable models — •Nicole Helbig1, Ilya V. Tokatly1,2, Johanna I. Fuks1, and Angel Rubio1,3 — 1Nano-Bio Spectroscopy group and ETSF Scientific Development Centre, Dpto. Física de Materiales, Universidad del País Vasco, San Sebastián, Spain — 2IKERBASQUE, Basque Foundation for Science, Bilbao, Spain — 3Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, Germany
Reduced density matrix functional theory provides a set of orbitals, namely the natural orbitals, which are originally defined mathematically as the eigenfunctions of the one-body density matrix. We investigate the suitability of these 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.