Phase diagram of the three-dimensional Hubbard model at half filling

We investigate the phase diagram of the three-dimensional Hubbard model at half filling using quantum Monte Carlo (QMC) simulations. The antiferromagnetic Neel temperature T_N is determined from the specific heat maximum in combination with finite-size scaling of the magnetic structure factor. Our results interpolate smoothly between the asymptotic solutions for weak and strong coupling, respectively, in contrast to previous QMC simulations. The location of the metal-insulator transition in the paramagnetic phase above T_N is determined using the electronic compressibility as criterion.Comment: 6 pages, 6 figures, to be published in Eur. Phys. J. B (2000

Landau levels in a topological insulator

Two recent experiments successfully observed Landau levels in the tunneling spectra of the topological insulator Bi2Se3. To mimic the influence of a scanning tunneling microscope tip on the Landau levels we solve the two-dimensional Dirac equation in the presence of a localized electrostatic potential. We find that the STM tip not only shifts the Landau levels, but also suppresses for a realistic choice of parameters the negative branch of Landau levels.Comment: 4 page

Density functional theory for a model quantum dot: Beyond the local-density approximation

We study both static and transport properties of model quantum dots, employing density functional theory as well as (numerically) exact methods. For the lattice model under consideration the accuracy of the local-density approximation generally is poor. For weak interaction, however, accurate results are achieved within the optimized effective potential method, while for intermediate interaction strengths a method combining the exact diagonalization of small clusters with density functional theory is very successful. Results obtained from the latter approach yield very good agreement with density matrix renormalization group studies, where the full Hamiltonian consisting of the dot and the attached leads has to be diagonalized. Furthermore we address the question whether static density functional theory is able to predict the exact linear conductance through the dot correctly - with, in general, negative answer.Comment: 8 page

Scaling Behavior in the Stable Marriage Problem

We study the optimization of the stable marriage problem. All individuals attempt to optimize their own satisfaction, subject to mutually conflicting constraints. We find that the stable solutions are generally not the globally best solution, but reasonably close to it. All the stable solutions form a special sub-set of the meta-stable states, obeying interesting scaling laws. Both numerical and analytical tools are used to derive our results.Comment: 6 pages, revtex, 3 figures. To appear in J. de Physique I, vol 7, No 12 (December

Low density ferromagnetism in the Hubbard model

A single-band Hubbard model with nearest and next-nearest neighbour hopping is studied for $d=1$, 2, 3, using both analytical and numerical techniques. In one dimension, saturated ferromagnetism is found above a critical value of $U$ for a band structure with two minima and for small and intermediate densities. This is an extension of a scenario recently proposed by M\"uller--Hartmann. For three dimensions and non-pathological band structures, it is proven that such a scenario does not work.Comment: 4 pages, 3 postscript figure

Phase diagram of the one-dimensional half-filled extended Hubbard model

We study the ground state of the one-dimensional half-filled Hubbard model with on-site (nearest-neighbor) repulsive interaction $U$ ($V$) and nearest-neighbor hopping $t$. In order to obtain an accurate phase diagram, we consider various physical quantities such as the charge gap, spin gap, Luttinger-liquid exponents, and bond-order-wave (BOW) order parameter using the density-matrix renormalization group technique. We confirm that the BOW phase appears in a substantial region between the charge-density-wave (CDW) and spin-density-wave phases. Each phase boundary is determined by multiple means and it allows us to do a cross-check to demonstrate the validity of our estimations. Thus, our results agree quantitatively with the renormalization group results in the weak-coupling regime ($U \lesssim 2t$), with the perturbation results in the strong-coupling regime ($U \gtrsim 6t$), and with the quantum Monte Carlo results in the intermediate-coupling regime. We also find that the BOW-CDW transition changes from continuous to first order at the tricritical point $(U_{\rm t}, V_{\rm t}) \approx (5.89t, 3.10t)$ and the BOW phase vanishes at the critical end point $(U_{\rm c}, V_{\rm c}) \approx (9.25t, 4.76t)$.Comment: 4 pages, 5 figure

Spin polarizations and spin Hall currents in a two-dimensional electron gas with magnetic impurities

We consider a two-dimensional electron gas in the presence of Rashba spin-orbit coupling, and study the effects of magnetic s-wave impurities and long-range non-magnetic disorder on the spin-charge dynamics of the system. We focus on voltage induced spin polarizations and their relation to spin Hall currents. Our results are obtained using the quasiclassical Green function technique, and hold in the full range of the disorder parameter $\alpha p_F\tau$.Comment: 5 pages, 2 figures. References added, minor stylistic modification

Efficient implementation of the Gutzwiller variational method

We present a self-consistent numerical approach to solve the Gutzwiller variational problem for general multi-band models with arbitrary on-site interaction. The proposed method generalizes and improves the procedure derived by Deng et al., Phys. Rev. B. 79 075114 (2009), overcoming the restriction to density-density interaction without increasing the complexity of the computational algorithm. Our approach drastically reduces the problem of the high-dimensional Gutzwiller minimization by mapping it to a minimization only in the variational density matrix, in the spirit of the Levy and Lieb formulation of DFT. For fixed density the Gutzwiller renormalization matrix is determined as a fixpoint of a proper functional, whose evaluation only requires ground-state calculations of matrices defined in the Gutzwiller variational space. Furthermore, the proposed method is able to account for the symmetries of the variational function in a controlled way, reducing the number of variational parameters. After a detailed description of the method we present calculations for multi-band Hubbard models with full (rotationally invariant) Hund's rule on-site interaction. Our analysis shows that the numerical algorithm is very efficient, stable and easy to implement. For these reasons this method is particularly suitable for first principle studies -- e.g., in combination with DFT -- of many complex real materials, where the full intra-atomic interaction is important to obtain correct results.Comment: 19 pages, 7 figure

Variational ground states of the two-dimensional Hubbard model

Recent refinements of analytical and numerical methods have improved our understanding of the ground-state phase diagram of the two-dimensional (2D) Hubbard model. Here we focus on variational approaches, but comparisons with both Quantum Cluster and Gaussian Monte Carlo methods are also made. Our own ansatz leads to an antiferromagnetic ground state at half filling with a slightly reduced staggered order parameter (as compared to simple mean-field theory). Away from half filling, we find d-wave superconductivity, but confined to densities where the Fermi surface passes through the antiferromagnetic zone boundary (if hopping between both nearest-neighbour and next-nearest-neighbour sites is considered). Our results agree surprisingly well with recent numerical studies using the Quantum Cluster method. An interesting trend is found by comparing gap parameters (antiferromagnetic or superconducting) obtained with different variational wave functions. They vary by an order of magnitude and thus cannot be taken as a characteristic energy scale. In contrast, the order parameter is much less sensitive to the degree of sophistication of the variational schemes, at least at and near half filling.Comment: 18 pages, 4 figures, to be published in New J. Phy