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          Institute: Fritz-Haber-Institut     Collection: Theory     Display Documents



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ID: 446214.0, Fritz-Haber-Institut / Theory
Density-matrix-power functional: Performance for finite systems and the homogeneous electron gas
Authors:Lathiotakis, N. N.; Sharma, S.; Dewhurst, J. K.; Eich, F. G.; Marques, M. A. L.; Gross, E. K. U.
Language:English
Date of Publication (YYYY-MM-DD):2009-04-16
Title of Journal:Physical Review A
Journal Abbrev.:Phys. Rev. A
Volume:79
Issue / Number:4
Start Page:040501(R)-1
End Page:040501(R)-4
Review Status:Peer-review
Audience:Experts Only
Abstract / Description:An exchange-correlation energy functional involving fractional power of the one-body reduced density matrix [S. Sharma, J. K. Dewhurst, N. N. Lathiotakis, and E. K. U. Gross, Phys. Rev. B 78, 201103(R) (2008)] is applied to finite systems and to the homogeneous electron gas. The performance of the functional is assessed for the correlation and atomization energies of a large set of molecules and for the correlation energy of the homogeneous electron gas. High accuracy is found for these two very different types of 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, Vas. Constantinou 48, GR-11635 Athens, Greece

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

European Theoretical Spectroscopy Facility

School of Chemistry, The University of Edinburgh, Edinburgh EH9 3JJ, United Kingdom

Laboratoire de Physique de la Matière Condensée et Nanostructures, Université Lyon I, CNRS, UMR 5586,
Domaine Scientifique de la Doua, F-69622 Villeurbanne Cedex, France

Department of Physics, Centre for Computational Physics, University of Coimbra, 3004-516 Coimbra, Portugal
Identifiers:URL:http://dx.doi.org/10.1103/PhysRevA.79.040501 [only subscriber]
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