Berlin 2005 – scientific programme

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MO: Molekülphysik

MO 24: Theory I

MO 24.1: Talk

Saturday, March 5, 2005, 14:00–14:15, HU 2097

Effective Hamiltonian for the 1-body Reduced Density Matrix functional theory — •Nektarios Lathiotakis, Nicole Helbig, and E.K.U. Gross — Theoretische Physik, Freie Universitaet Berlin, Arnimallee 14, 14195, Berlin

One-body reduced density matrix (1-RDM) functional theory is an appealing choice to tackle the many-electron problem in atoms, molecules and solids. It has been shown to predict accurately the correlation energy in small molecular systems. 1-RDM functionals are usually expressed in terms of, and minimized with respect to, the natural orbitals and the corresponding occupation numbers.

There exists no non-interacting Kohn-Sham system reproducing the 1-RDM of interacting particles. We will demonstrate, however, that one can define a non-interacting system yielding only the natural orbitals of the interacting system. The effective Hamiltonian of this non-interacting system will be investigated, the meaning of its energy spectrum is discussed and a perturbative scheme to evaluate this Hamiltonian will be presented.