Periodic boundary conditions are not always used in the study of disordered systems, but it can be advantageous to apply them to mimick thermodynamically large systems. In this case, polarization and its cumulants can not be obtained directly, but through the tools of the modern theory of polarization. This theory casts the polarization in crystalline systems as a geometric phase, rather than an operator expectation value. We develop disorder averaging techniques within the context of this theory which can calculate the variance of the polarization, its higher order moments, and the excess kurtosis (or Binder cumulant). We also derive an indicator of delocalization based on the degeneracy as a function of boundary conditions. We apply the computational techniques to two model systems. To test localization, we use a one-dimensional disordered model which is fully Anderson localized. Our calculations verify this. We also apply our techniques to the one dimensional de Moura-Lyra model, developed to study power law correlated (controlled by a parameter,
α) disorder. While this model is a pathological one, our method is validated. We also point out the significance of pairwise degeneracies found in the parameter range,
α>2 and near the band center (or near half filling), where the model was conjectured to exhibit a mobility edge.
Using the density-matrix renormalization-group (DMRG) technique, we calculate critical exponents for the one-dimensional Hubbard model with open boundary conditions with and without additional boundary potentials at both ends. A direct comparison with open boundary condition Bethe ansatz calculations provides a good check for the DMRG calculations on large system sizes. On the other hand, the DMRG calculations provide an independent check of the predictions of conformal field theory, which are needed to obtain the critical exponents from the Bethe ansatz. From the Bethe ansatz we predict the behavior of the
1/L-corrected mean value of the Friedel oscillations (for the density and the magnetization) and the characteristic wave vectors, and show numerically that these conjectures are fulfilled with and without boundary potentials. The quality of the numerical results allows us to determine the behavior of the coefficients of the Friedel oscillations as a function of the Hubbard interaction.
A density-functional theory for many-body lattice models is considered in which the single-particle density matrix ${\ensuremath{\gamma}}_{\mathrm{ij}}$ is the basic variable. Eigenvalue equations are derived for solving Levy's constrained search of the interaction energy functional $W[{\ensuremath{\gamma}}_{\mathrm{ij}}].$ $W[{\ensuremath{\gamma}}_{\mathrm{ij}}]$ is expressed as the sum of Hartree-Fock energy ${E}_{\mathrm{HF}}[{\ensuremath{\gamma}}_{\mathrm{ij}}]$ and the correlation energy ${E}_{C}[{\ensuremath{\gamma}}_{\mathrm{ij}}].$ Exact results are obtained for ${E}_{C}({\ensuremath{\gamma}}_{12})$ of the Hubbard model on various periodic lattices, where ${\ensuremath{\gamma}}_{\mathrm{ij}}={\ensuremath{\gamma}}_{12}$ for all nearest neighbors i and j. The functional dependence of ${E}_{C}({\ensuremath{\gamma}}_{12})$ is analyzed by varying the number of sites
Na, band filling
Ne, and lattice structure. The infinite one-dimensional chain and one-, two-, or three-dimensional finite clusters with periodic boundary conditions are considered. The properties of ${E}_{C}({\ensuremath{\gamma}}_{12})$ are discussed in the limits of weak $({\ensuremath{\gamma}}_{12}\ensuremath{\simeq}{\ensuremath{\gamma}}_{12}^{0})$ and strong $({\ensuremath{\gamma}}_{12}\ensuremath{\simeq}{\ensuremath{\gamma}}_{12}^{\ensuremath{\infty}})$ electronic correlations, and in the crossover region $({\ensuremath{\gamma}}_{12}^{\ensuremath{\infty}}<~{\ensuremath{\gamma}}_{12}<~{\ensuremath{\gamma}}_{12}^{0}).$ Using an appropriate scaling we observe that ${\ensuremath{\varepsilon}}_{C}{(g}_{12}{)=E}_{C}{/E}_{\mathrm{HF}}$ has a pseudo-universal behavior as a function of ${g}_{12}=({\ensuremath{\gamma}}_{12}\ensuremath{-}{\ensuremath{\gamma}}_{12}^{\ensuremath{\infty}})/({\ensuremath{\gamma}}_{12}^{0}\ensuremath{-}{\ensuremath{\gamma}}_{12}^{\ensuremath{\infty}}).$ The fact that ${\ensuremath{\varepsilon}}_{C}{(g}_{12})$ depends weakly on
Na, Ne, and lattice structure suggests that the correlation energy of extended systems could be obtained quite accurately from finite-cluster calculations. Finally, the behaviors of ${E}_{C}({\ensuremath{\gamma}}_{12})$ for repulsive
(U>0) and attractive
(U<0) interactions are contrasted.