Physics – Condensed Matter – Strongly Correlated Electrons
Scientific paper
2008-08-05
Physics
Condensed Matter
Strongly Correlated Electrons
5 pages, 2 figueres
Scientific paper
10.1063/1.3073053
An approximation for the exchange-correlation energy of reduced-density-matrix-functional theory was recently derived from a study of the homogeneous electron gas (N.N. Lathiotakis, N. Helbig, E.K.U. Gross, Phys. Rev. B 75, 195120 (2007)). In the present work, we show how this approximation can be extended appropriately to finite systems, where the Wigner Seitz radius r_s, the parameter characterizing the constant density of the electron gas, needs to be replaced. We apply the functional to a variety of molecules at their equilibrium geometry, and also discuss its performance at the dissociation limit. We demonstrate that, although originally derived from the uniform gas, the approximation performs remarkably well for finite systems.
Gross Eberhard K. U.
Helbig N.
Lathiotakis Nektarios N.
Zacarias A.
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