Journal
PHYSICAL REVIEW B
Volume 78, Issue 20, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.78.201103
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Funding
- Deutsche Forschungsgemeinschaft
- Network of Excellence NANOQUANTA [NMP4-CT-2004-50019]
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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.
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