Density-matrix-power functional: Performance for finite systems and the homogeneous electron gas
نویسندگان
چکیده
N. N. Lathiotakis, S. Sharma, J. K. Dewhurst, F. G. Eich, M. A. L. Marques, and E. K. U. Gross 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 Fritz Haber Institute of the Max Planck Society, Faradayweg 4-6, D-14195 Berlin, Germany 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 Received 24 December 2008; published 16 April 2009
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A functional of the one-body-reduced density matrix derived from the homogeneous electron gas: Performance for finite systems.
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 r(s), the parameter...
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تاریخ انتشار 2009