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



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ID: 395655.0, Fritz-Haber-Institut / Theory
Reduced density matrix functional for many-electron systems
Authors:Sharma, S.; Dewhurst, J. K.; Lathiotakis, N. N.; Gross, E. K. U.
Language:English
Date of Publication (YYYY-MM-DD):2008-11-24
Title of Journal:Physical Review B
Journal Abbrev.:Phys. Rev. B
Volume:78
Issue / Number:20
Start Page:201103-1
End Page:201103-4
Review Status:Peer-review
Audience:Experts Only
Abstract / Description:Reduced density matrix functional theory for the case of solids is presented and an exchange-correlation functional based on a fractional power of the density matrix is introduced. We show that compared to other functionals, this produces more accurate behavior for total energies as a function of particle number for finite systems. Moreover, it captures the correct band-gap behavior for conventional semiconductors, as well as strongly correlated Mott insulators, where a gap is obtained in the absence of any magnetic ordering.
External Publication Status:published
Document Type:Article
Communicated by:Matthias Scheffler
Affiliations:Fritz-Haber-Institut/Theory
External Affiliations:Institut für Theoretische Physik, Freie Universität Berlin, Arnimallee 14, D-14195 Berlin, Germany

European Theoretical Spectroscopy Facility (ETSF)

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

Theoretical and Physical Chemistry Institute, The National Hellenic Research Foundation, Vass. Constantinou 48,
11635 Athens, Greece
Identifiers:URL:http://scitation.aip.org/getabs/servlet/GetabsServ... [only for subscriber]
DOI:10.1103/PhysRevB.78.201103 [only for subscriber]
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0801.3787v2.pdf  [134,00 Kb] [Comment:arXiv:0801.3787v2 [cond-mat.mtrl-sci] 2 Jun 2008]  
 
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