### Abstract

We illustrate the importance of restrictions in improving ground state energy lower bounds of a model of correlated electrons on a lattice. A reduced density matrix (RDM) formalism is employed. The restrictions are derived from closely related and exactly solved models. Such conditions raise the estimates without resorting to increasing the size of the physical space, thus improving computational efficiency. Our main motivation for this work is the problematic picture of Hohenberg-Kohn-Sham density functional theory for strongly correlated fermions. We find that using small cluster representations, errors can be reduced by more than 50% depending on the nature of the model and parameter regime studied. We obtain results for one- and two-dimensional lattices at half filling in the thermodynamic limit, although the method could be easily adapted to finite molecular structures as well.

Original language | English (US) |
---|---|

Pages (from-to) | 6606-6612 |

Number of pages | 7 |

Journal | Journal of Chemical Physics |

Volume | 104 |

Issue number | 17 |

State | Published - 1996 |

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### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics

### Cite this

*Journal of Chemical Physics*,

*104*(17), 6606-6612.

**Model derived reduced density matrix restrictions for correlated fermions.** / Sebold, Joel H.; Percus, Jerome.

Research output: Contribution to journal › Article

*Journal of Chemical Physics*, vol. 104, no. 17, pp. 6606-6612.

}

TY - JOUR

T1 - Model derived reduced density matrix restrictions for correlated fermions

AU - Sebold, Joel H.

AU - Percus, Jerome

PY - 1996

Y1 - 1996

N2 - We illustrate the importance of restrictions in improving ground state energy lower bounds of a model of correlated electrons on a lattice. A reduced density matrix (RDM) formalism is employed. The restrictions are derived from closely related and exactly solved models. Such conditions raise the estimates without resorting to increasing the size of the physical space, thus improving computational efficiency. Our main motivation for this work is the problematic picture of Hohenberg-Kohn-Sham density functional theory for strongly correlated fermions. We find that using small cluster representations, errors can be reduced by more than 50% depending on the nature of the model and parameter regime studied. We obtain results for one- and two-dimensional lattices at half filling in the thermodynamic limit, although the method could be easily adapted to finite molecular structures as well.

AB - We illustrate the importance of restrictions in improving ground state energy lower bounds of a model of correlated electrons on a lattice. A reduced density matrix (RDM) formalism is employed. The restrictions are derived from closely related and exactly solved models. Such conditions raise the estimates without resorting to increasing the size of the physical space, thus improving computational efficiency. Our main motivation for this work is the problematic picture of Hohenberg-Kohn-Sham density functional theory for strongly correlated fermions. We find that using small cluster representations, errors can be reduced by more than 50% depending on the nature of the model and parameter regime studied. We obtain results for one- and two-dimensional lattices at half filling in the thermodynamic limit, although the method could be easily adapted to finite molecular structures as well.

UR - http://www.scopus.com/inward/record.url?scp=26644456173&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=26644456173&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:26644456173

VL - 104

SP - 6606

EP - 6612

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 17

ER -