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Density-functional study of spatially inhomogeneous Hubbard models: impurities and superlattices

Klaus Capelle, Valter L. Líbero, Daniel Vieira, André Luiz Malvezzi, Neemias Alves de Lima, Marcelo F. Silva

Published Jan 1, 2005• 0 citations
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We derive an analytical density functional for the single-site entanglement of the one-dimensional homogeneous Hubbard model by means of an approximation to the linear entropy. We show that this very simple density functional reproduces quantitatively the exact results. We then use this functional as input for a local-density approximation to the single-site entanglement of inhomogeneous systems. We illustrate the power of this approach in a harmonically confined system, which could simulate recent experiments with ultracold atoms in optical lattices as well as in a superlattice and in an impurity system. The impressive quantitative agreement with numerical calculations---which includes reproducing subtle signatures of the particle density stages---shows that our density functional can provide entanglement calculations for actual experiments via density measurements. Next we use our functional to calculate the entanglement in disordered systems. We find that, in contrast with the expectation that disorder destroys the entanglement, there exist regimes for which the entanglement remains almost unaffected by the presence of disordered impurities.

arXiv:1007.1172•Physical Review A•Apr 11, 2011•23 citations
A combined analytical and numerical study is performed of the mapping between strongly interacting fermions and weakly interacting spins, in the framework of the Hubbard, t-J, and Heisenberg models. While for spatially homogeneous models in the thermodynamic limit the mapping is thoroughly understood, we here focus on aspects that become relevant in spatially inhomogeneous situations, such as the effect of boundaries, impurities, superlattices, and interfaces. We consider parameter regimes that are relevant for traditional applications of these models, such as electrons in cuprates and manganites, and for more recent applications to atoms in optical lattices. The rate of the mapping as a function of the interaction strength is determined from the Bethe-Ansatz for infinite systems and from numerical diagonalization for finite systems. We show analytically that if translational symmetry is broken through the presence of impurities, the mapping persists and is, in a certain sense, as local as possible, provided the spin-spin interaction between two sites of the Heisenberg model is calculated from the harmonic mean of the onsite Coulomb interaction on adjacent sites of the Hubbard model. Numerical calculations corroborate these findings also in interfaces and superlattices, where analytical calculations are more complicated.
We calculate ground-state energies and density distributions of Hubbard superlattices characterized by periodic modulations of the on-site interaction and the on-site potential. Both density-matrix renormalization group and density-functional methods are employed and compared. We find that small variations in the on-site potential vi{v}_{i}vi​ can simulate, cancel, or even overcompensate effects due to much larger variations in the on-site interaction Ui{U}_{i}Ui​. Our findings highlight the importance of nanoscale spatial inhomogeneity in strongly correlated systems, and call for a reexamination of model calculations assuming spatial homogeneity.
We derive an analytical density functional for the single-site entanglement of the one-dimensional homogeneous Hubbard model by means of an approximation to the linear entropy. We show that this very simple density functional reproduces quantitatively the exact results. We then use this functional as input for a local-density approximation to the single-site entanglement of inhomogeneous systems. We illustrate the power of this approach in a harmonically confined system, which could simulate recent experiments with ultracold atoms in optical lattices as well as in a superlattice and in an impurity system. The impressive quantitative agreement with numerical calculations---which includes reproducing subtle signatures of the particle density stages---shows that our density functional can provide entanglement calculations for actual experiments via density measurements. Next we use our functional to calculate the entanglement in disordered systems. We find that, in contrast with the expectation that disorder destroys the entanglement, there exist regimes for which the entanglement remains almost unaffected by the presence of disordered impurities.