Reduced Density Matrix Functional for Many-Electron Systems

Details Reduced Density Matrix Functional for Many-Electron Systems Reduced Density Matrix Functional for Many-Electron Systems

2008-01-24

arxiv.org/abs/0801.3787v2

Physics

Condensed Matter

Materials Science

4 figs and 1 table

Scientific paper

10.1103/PhysRevB.78.201103

Reduced density matrix functional theory for the case of solids is presented and a new 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 results for both 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 absence of any magnetic ordering.

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