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arXiv:cond-mat/9807033 · Physical review. B, Condensed matter

Dynamics and thermodynamics of the Bose-Hubbard model

N. Elstner, H. Monien

Published May 15, 1999• 191 citations
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Abstract

We report results from a systematic analytic strong-coupling expansion of the Bose-Hubbard model in one- and two-spatial dimensions. We obtain numerically exact results for the dispersion of single-particle and single-hole excitations in the Mott insulator. The boundary of the Mott phase can be determined with previously unattainable accuracy in one and two dimensions. In one dimension, we observe the occurrence of reentrant behavior from the compressible to the insulating phase in a region close to the critical point, which was conjectured in earlier work. Our calculation can be used as a benchmark for the development of numerical techniques for strongly correlated systems.

DOI
10.1103/physrevb.59.12184

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We report results from a systematic analytic strong-coupling expansion of the Bose-Hubbard model in one- and two-spatial dimensions. We obtain numerically exact results for the dispersion of single-particle and single-hole excitations in the Mott insulator. The boundary of the Mott phase can be determined with previously unattainable accuracy in one and two dimensions. In one dimension, we observe the occurrence of reentrant behavior from the compressible to the insulating phase in a region close to the critical point, which was conjectured in earlier work. Our calculation can be used as a benchmark for the development of numerical techniques for strongly correlated systems.
In this paper we report results from a systematic strong-coupling expansion of the Bose-Hubbard model in one and two spatial dimensions. We obtain numerically exact results for the structure factor and the spectrum of single particle and single hole excitations in the Mott insulator. This enables the determination of the zero-temperature phase diagram and the location of the critical endpoints of the Mott lobes. In one dimension we confirm the occurrence of reentrance behavior from the compressible to the insulating phase in a region close to the critical point.
A strong-coupling expansion for the phase boundary of the (incompressible) Mott insulator is presented for the Bose-Hubbard model. Both the pure case and the disordered case are examined. Extrapolations of the series expansions provide results that are as accurate as the Monte Carlo simulations and agree with the exact solutions. The shape difference between Kosterlitz-Thouless critical behavior in one-dimension and power-law singularities in higher dimensions arises naturally in this strong-coupling expansion. Bounded disorder distributions produce a ``first-order'' kink to the Mott phase boundary in the thermodynamic limit because of the presence of Lifshitz's rare regions. \textcopyright{} 1996 The American Physical Society.
We report results of quantum Monte Carlo simulations of the Bose-Hubbard model in three dimensions. Critical parameters for the superfluid-to-Mott-insulator transition are determined with significantly higher accuracy than has been done in the past. In particular, the position of the critical point at filling factor n=1n=1n=1 is found to be at (U∕t)c=29.34(2){(U∕t)}_{\mathrm{c}}=29.34(2)(U∕t)c​=29.34(2), and the insulating gap $\ensuremath{\Delta}$ is measured with accuracy of a few percent of the hopping amplitude ttt. We obtain the effective mass of particle and hole excitations in the insulating state---with explicit demonstration of the emerging particle-hole symmetry and relativistic dispersion law at the transition tip---along with the sound velocity in the strongly correlated superfluid phase. These parameters are the necessary ingredients to perform analytic estimates of the low temperature $(T⪡\ensuremath{\Delta})$ thermodynamics in macroscopic samples. We present accurate thermodynamic curves, including these for specific heat and entropy, for typical insulating (U∕t=40)(U∕t=40)(U∕t=40) and superfluid (t∕U=0.0385)(t∕U=0.0385)(t∕U=0.0385) phases. Our data can serve as a basis for accurate experimental thermometry, and a guide for appropriate initial conditions if one attempts to use interacting bosons in quantum information processing.
A strong-coupling expansion for the Green's functions, self-energies, and correlation functions of the Bose-Hubbard model is developed. We illustrate the general formalism, which includes all possible (normal-phase) inhomogeneous effects in the formalism, such as disorder or a trap potential, as well as effects of thermal excitations. The expansion is then employed to calculate the momentum distribution of the bosons in the Mott phase for an infinite homogeneous periodic system at zero temperature through third order in the hopping. By using scaling theory for the critical behavior at zero momentum and at the critical value of the hopping for the Mott insulator--to--superfluid transition along with a generalization of the random-phase-approximation-like form for the momentum distribution, we are able to extrapolate the series to infinite order and produce very accurate quantitative results for the momentum distribution in a simple functional form for one, two, and three dimensions. The accuracy is better in higher dimensions and is on the order of a few percent relative error everywhere except close to the critical value of the hopping divided by the on-site repulsion. In addition, we find simple phenomenological expressions for the Mott-phase lobes in two and three dimensions which are much more accurate than the truncated strong-coupling expansions and any other analytic approximation we are aware of. The strong-coupling expansions and scaling-theory results are benchmarked against numerically exact quantum Monte Carlo simulations in two and three dimensions and against density-matrix renormalization-group calculations in one dimension. These analytic expressions will be useful for quick comparison of experimental results to theory and in many cases can bypass the need for expensive numerical simulations.
We use strong-coupling perturbation theory, the variational cluster approach (VCA), and the dynamical density-matrix renormalization group (DDMRG) method to investigate static and dynamical properties of the one-dimensional Bose--Hubbard model in both the Mott-insulating and superfluid phases. From the von Neumann entanglement entropy we determine the central charge and the transition points for the first two Mott lobes. Our DMRG results for the ground-state energy, momentum distribution function, boson correlation function decay, Mott gap, and single-particle spectral function are reproduced very well by the strong-coupling expansion to fifth order, and by VCA with clusters up to 12 sites as long as the ratio between the hopping amplitude and onsite repulsion, t/Ut/Ut/U, is smaller than 0.15 and 0.25, respectively. In addition, in the superfluid phase VCA captures well the ground-state energy and the sound velocity of the linear phonon modes. This comparison provides an authoritative estimate for the range of applicability of these methods. In strong-coupling theory for the Mott phase, the dynamical structure factor is obtained from the solution of an effective single-particle problem with an attractive potential. The resulting resonances show up as double-peak structures close to the Brillouin zone boundary. These high-energy features also appear in the superfluid phase which is characterized by a pronounced phonon mode at small momenta and energies, as predicted by Bogoliubov and field theory. In one dimension, there are no traces of an amplitude mode in the dynamical single-particle and two-particle correlation functions.
We use the density-matrix renormalization group method to investigate ground-state and dynamic properties of the one-dimensional Bose-Hubbard model, the effective model of ultracold bosonic atoms in an optical lattice. For fixed maximum site occupancy n b = 5, we calculate the phase boundaries between the Mott insulator and the "superfluid" phase for the lowest two Mott lobes. We extract the Tomonaga-Luttinger parameter from the density-density correlation function and determine accurately the critical interaction strength for the Mott transition. For both phases, we study the momentum distribution function in the homogeneous system, and the particle distribution and quasi-momentum distribution functions in a parabolic trap. With our zero-temperature method we determine the photoemission spectra in the Mott insulator and in the "superfluid" phase of the one-dimensional Bose-Hubbard model. In the insulator, the Mott gap separates the quasi-particle and quasi-hole dispersions. In the "superfluid" phase the spectral weight is concentrated around zero momentum.