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ID: 414167.0, Fritz-Haber-Institut / Theory
A functional of the one-body-reduced density matrix derived from the homogeneous electron gas: Performance for finite systems
Authors:Lathiotakis, N. N.; Helbig, N.; Zacarias, A.; Gross, E. K. U.
Language:English
Date of Publication (YYYY-MM-DD):2009-02-13
Title of Journal:The Journal of Chemical Physics
Journal Abbrev.:J. Chem. Phys.
Volume:130
Start Page:064109-1
End Page:064109-5
Review Status:Peer-review
Audience:Experts Only
Abstract / Description: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, and 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 rs, 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.
External Publication Status:published
Document Type:Article
Communicated by:Matthias Scheffler
Affiliations:Fritz-Haber-Institut/Theory
External Affiliations:Theoretical and Physical Chemistry Institute, NHRF, Vass. Constantinou 48, GR-11635 Athens, Greece

Institut für Theoretische Physik, Freie Universität Berlin, Arnimallee 14, D-14195 Berlin, Germany

European Theoretical Spectroscopy Facility

Unité de Physico-Chimie et de Physique des Materiéaux, Université Catholique de Louvain, B-1348 Louvain-la-Neuve, Belgium
Identifiers:URL:http://dx.doi.org/10.1063/1.3073053 [only subscriber]
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