Dresden 2006 – wissenschaftliches Programm

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MM: Metall- und Materialphysik

MM 22: Electronic Properties II

MM 22.3: Vortrag

Mittwoch, 29. März 2006, 14:30–14:45, IFW A

Reduced-density-matrix-functional theory for the homogeneous electron gas — •N. N. Lathiotakis, N. Helbig, and E. K. U. Gross — Freie Universität Berlin, Arnimallee 14, 14195 Berlin

Reduced-density-matrix-functional theory (RDMFT) is one possible way to treat electron correlation beyond density-functional theory. One of the drawbacks of the first generation RDMFT functionals is their failure to reproduce the correletion energy of the spin-unpolarized homogeneous electron gas (HEG). Recently, new RDMFT functionals were introduced which considerably improve the results for atoms and molecules. We apply these functionals to the HEG and show that they also improve dramatically the results obtained for the HEG: On one hand, they give correlation energies closer to the exact ones and, in contrast to the first-generation functionals, they properly yield a finite jump of the HEG momentum distribution.

Furthermore, we generalize the second-generation functionals in such a way that they reproduce the correlation energy of the HEG exactly over the whole range of electron densities. We discuss ways to apply the resulting functionals to both finite and inhomogeneous periodic systems.