Reduced density matrix functional for many-electron systems

S. Sharma*, J. K. Dewhurst, N. N. Lathiotakis, E. K.U. Gross

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

140 Scopus citations

Abstract

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.

Original languageAmerican English
Article number201103
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume78
Issue number20
DOIs
StatePublished - 24 Nov 2008
Externally publishedYes

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