Is reduced-density-matrix functional theory a suitable vehicle to import explicit correlations into density-functional calculations?

Details Is reduced-density-matrix functional theory a suitable vehicle to import explicit correlations into density-functional calculations? Is reduced-density-matrix functional theory a suitable vehicle to import explicit correlations into density-functional calculations?

2011-07-24

arxiv.org/abs/1107.4780v1

Physics

Condensed Matter

Strongly Correlated Electrons

13 pages, 8 figures

Scientific paper

A variational formulation for the calculation of interacting fermion systems based on the density-matrix functional theory is presented. Our formalism provides for a natural integration of explicit many-particle effects into standard density-functional-theory based calculations and it avoids ambiguities of double-counting terms inherent to other approaches. Like the dynamical mean-field theory, we employ a local approximation for explicit correlations. Aiming at the ground state only, trade some of the complexity of Green's function based many-particle methods against efficiency. Using short Hubbard chains as test systems we demonstrate that the method captures ground state properties, such as left-right-correlation, beyond those accessible by mean-field theories.

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