Interaction-energy functional of the Hubbard model: Local formulation and application to low-dimensional lattices

Matthieu Saubanère, Marie Bernadette Lepetit, and G. M. Pastor
Phys. Rev. B 94, 045102 – Published 5 July 2016

Abstract

The interaction energy W[γ] of the Hubbard model is regarded as a functional of the single-particle density matrix γ in the framework of lattice density-functional theory. The local character of the Hubbard interaction is exploited to express W as a sum of local contributions ωi[γ], for which a simple semilocal scaling approximation is proposed. The method is applied to the ionic Hubbard model on one- and two-dimensional lattices with homogeneous and inhomogeneous Coulomb repulsions. Results are given for the kinetic and Coulomb energies, interatomic charge transfers, local magnetic moments, and charge gaps. Goals and limitations of the functional are discussed by comparison with exact results.

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  • Received 21 January 2016
  • Revised 13 June 2016

DOI:https://doi.org/10.1103/PhysRevB.94.045102

©2016 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Matthieu Saubanère1, Marie Bernadette Lepetit2, and G. M. Pastor3

  • 1Institut Charles Gerhardt, Centre National de la Recherche Scientifique, Université de Montpellier, Place Eugène Bataillon, 34095 Montpellier, France
  • 2Institut Néel, UPR CNRS 2940, 25 rue des Martyrs, 38042 Grenoble cedex 9, France
  • 3Institut für Theoretische Physik, Universität Kassel, Heinrich Plett Straße 40, 34132 Kassel, Germany

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Issue

Vol. 94, Iss. 4 — 15 July 2016

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