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arXiv:1106.4938 · Physical Review B

Evaluation of high-order terms for the Hubbard model in the strong-coupling limit

Eva Kalinowski, Władysław Gluza

Published Jan 6, 2012• 4 citations
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Abstract

The ground-state energy of the Hubbard model on a Bethe lattice with infinite connectivity at half filling is calculated for the insulating phase. Using Kohn's transformation to derive an effective Hamiltonian for the strong-coupling limit, the resulting class of diagrams is determined. We develop an algorithm for an algebraic evaluation of the contributions of high-order terms and check it by applying it to the Falicov-Kimball model that is exactly solvable. For the Hubbard model, the ground-state energy is exactly calculated up to order ${t}^{12}/{U}^{11}$. The results of the strong-coupling expansion deviate from numerical calculations as quantum Monte Carlo (or density-matrix renormalization group) by less than $0.13%$ ($0.32%$ respectively) for $U>4.76$.

DOI
10.1103/physrevb.85.045105

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The ground-state energy of the Hubbard model on a Bethe lattice with infinite connectivity at half filling is calculated for the insulating phase. Using Kohn's transformation to derive an effective Hamiltonian for the strong-coupling limit, the resulting class of diagrams is determined. We develop an algorithm for an algebraic evaluation of the contributions of high-order terms and check it by applying it to the Falicov-Kimball model that is exactly solvable. For the Hubbard model, the ground-state energy is exactly calculated up to order t12/U11{t}^{12}/{U}^{11}t12/U11. The results of the strong-coupling expansion deviate from numerical calculations as quantum Monte Carlo (or density-matrix renormalization group) by less than 0.130.13%0.13 (0.320.32%0.32 respectively) for U>4.76U>4.76U>4.76.
We present a large-scale combinatorial-diagrammatic computation of high-order contributions to the strong-coupling Kato-Takahashi perturbation series for the Hubbard model in high dimensions. The ground-state energy of the Mott-insulating phase is determined exactly up to the 15th order in 1/U1/U1/U. The perturbation expansion is extrapolated to infinite order and the critical behavior is determined using the Domb-Sykes method. We compare the perturbative results with two dynamical mean-field theory (DMFT) calculations using a quantum Monte Carlo method and a density-matrix renormalization group method as impurity solvers. The comparison demonstrates the excellent agreement and accuracy of both extrapolated strong-coupling perturbation theory and quantum Monte Carlo based DMFT, even close to the critical coupling where the Mott insulator becomes unstable.
We calculate the Hubbard bands for the half-filled Hubbard model on a Bethe lattice with an infinite coordination number up to and including third order in the inverse Hubbard interaction. We employ the Kato-Takahashi perturbation theory to solve the self-consistency equation of the dynamical mean-field theory analytically for the single-impurity Anderson model in multichain geometry. The weight of the secondary Hubbard sub-bands is of fourth order so that the two-chain geometry is sufficient for our study. Our results for the Mott-Hubbard gap and the density of states of the lower Hubbard band agree very well with those from numerical dynamical density-matrix renormalization group calculations, apart from a resonance contribution at the upper band edge, which cannot be reproduced in low-order perturbation theory.
Based on the process-chain method, we work out in detail a high-order strong-coupling expansion (HSCE) algorithm for determining the quantum phase boundary between the Mott insulator and the superfluid phase of the Bose-Hubbard model in different dimensions. A comparison with quantum Monte-Carlo results reveals the high efficiency and accuracy of the HSCE. With a symbolized evaluation of the algorithm we obtain an analytic expression for the strong-coupling boundary for different fillings up to eighth order. A subsequent Pad\'e approximation then yields a scaling function, which rescales lobes with different fillings to one lobe. As a further crosscheck, we perform a hopping expansion of the phase boundaries obtained from the effective potential Landau theory (EPLT) and find that the respective expansion coefficients coincide with those of HSCE.
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.
Combining the process-chain method with a symbolized evaluation, we work out in detail a high-order symbolic strong-coupling expansion (HSSCE) for determining the quantum phase boundaries between the Mott insulator and the superfluid phase of the Bose-Hubbard model for different fillings in hypercubic lattices of different dimensions. With a subsequent Pad\'e approximation we achieve for the quantum phase boundaries a high accuracy, which is comparable to high-precision quantum Monte-Carlo simulations, and show that all the Mott lobes can be rescaled to a single one. As a further cross-check, we find that the HSSCE results coincide with a hopping expansion of the quantum phase boundaries, which follow from the effective potential Landau theory.
In this Thesis, we develop and apply an accurate method to determine the ground-state properties of strongly-correlated electrons in the framework of lattice model Hamiltonians. In lattice density-functional theory (LDFT) the basic variable is the one-particle density matrix γ. From a generalized HK theorem, the ground state energy Egs[γgs] = minγ E[γ] is obtained by minimizing the energy-functional E[γ] over all the physical or representable γ. The energy functional can be divided into two contributions: the kinetic-energy functional T [γ], which linear dependence on γ is exactly known, and the correlation-energy functional W [γ], which dependence on γ is not explicitly known. Finding accurate approximations for W [γ] constitutes the actual challenge of this thesis. Part of this work is based on previous studies which derive an approximation of W [γ] for the Hubbard Hamiltonian based on scaling hypothesis and an exact analytical results for the Hubbard dimer. However, this approach is limited to spin independent and homogeneous systems. In order to extend the scope of LDFT, we have developed three different approaches to derive W [γ] in order to study broken symmetry problems. First we extend the previous scaling functional to system having charge transfer. By a systematic study of the dependence of W [γ] on the charge distribution we find similar scaling properties as for the homogeneous case. An extension to the Hubbard model on bipartite lattices is then derived and applied to finite and infinite systems with repulsive and attractive interactions. The high accuracy of this functional is demonstrated. Nevertheless, this approach is difficult to transfer to more complex systems, since the calculation of W [γ] applies to the system as a whole. To overcome this problem, we derive another approximation based on local scaling properties. This functional is formulated on-site so that it can be applied to any ordered or disordered Hamiltonian with on-site interaction. As applications we study the metal-insulator transition in the ionic Hubbard model in oneand two-dimensions, as well as the one-dimensional Hubbard chain with first and second nearest neighbor hoppings. Finally, we develop a numerical approach of W [γ], on the basis on exact diagonalizations of an effective many-body Hamiltonian corresponding to a cluster surrounded by an effective medium. This effective Hamiltonian depends on the density matrix γ and allows to derive approximation to W [γ] which improve systematically with increasing cluster size. The formulation is spin-dependent and allows a straightforward generalization to multi-orbital correlated systems such spd-Hamiltonians. In addition it take into account the effects of short-range charge and spin fluctuations in the functional. The accuracy of the method is demonstrated for the Hubbard model by comparison with the Bethe-Ansatz solution (1D) and quantum Monte Carlo simulations (2D). Finally, an outlook or relevant future developments of the theory is provided.