Reduced density matrix functional for many-electron systems

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