TY - JOUR
T1 - Reduced density matrix functional for many-electron systems
AU - Sharma, S.
AU - Dewhurst, J. K.
AU - Lathiotakis, N. N.
AU - Gross, E. K.U.
PY - 2008/11/24
Y1 - 2008/11/24
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=57249111944&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.78.201103
DO - 10.1103/PhysRevB.78.201103
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AN - SCOPUS:57249111944
SN - 1098-0121
VL - 78
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 20
M1 - 201103
ER -