English

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

Strongly Correlated Electrons 2013-05-29 v1

Abstract

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.

Keywords

Cite

@article{arxiv.1107.4780,
  title  = {Is reduced-density-matrix functional theory a suitable vehicle to import explicit correlations into density-functional calculations?},
  author = {Peter E. Bloechl and Christian F. J. Walther and Thomas Pruschke},
  journal= {arXiv preprint arXiv:1107.4780},
  year   = {2013}
}

Comments

13 pages, 8 figures

R2 v1 2026-06-21T18:41:10.647Z