Reduced Density Matrix Functional for Many-Electron Systems

Abstract

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.

4 figs and 1 table

References in corpus (3)

• Fractional charge perspective on the band-gap in density-functional theory
• Mueller's Exchange-Correlation Energy in Density-Matrix-Functional Theory
• Open shells in reduced-density-matrix-functional theory

Cited by in corpus (3)

• The discontinuous nature of the exchange-correlation functional -- critical for strongly correlated systems
• A functional of the one-body-reduced density matrix derived from the homogeneous electron gas: Performance for finite systems
• Das asymptotische Verhalten der Grundzustandsenergie des Muellerfunktionals fuer schwere Atome