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arXiv:cond-mat/0201005 · Physical review. B, Condensed matter

Quantum Monte Carlo and exact diagonalization study of a dynamic Hubbard model

J. E. Hirsch

Published May 22, 2002• 27 citations
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Abstract

A one-dimensional model of electrons locally coupled to spin-1/2 degrees of freedom is studied by numerical techniques. The model is one in the class of dynamic Hubbard models that describe the relaxation of an atomic orbital upon double-electron occupancy due to electron-electron interactions. We study the parameter regime where pairing occurs in this model by exact diagonalization of small clusters. World-line quantum Monte Carlo simulations support the results of exact diagonalization for larger systems and show that the kinetic energy is lowered when pairing occurs. The qualitative physics of this model and others in its class, obtained through approximate analytic calculations, is that superconductivity occurs through hole undressing even in parameter regimes where the effective on-site interaction is strongly repulsive. Our numerical results confirm the expected qualitative behavior and show that pairing will occur in a substantially larger parameter regime than predicted by the approximate low-energy effective Hamiltonian.

DOI
10.1103/physrevb.65.214510

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A one-dimensional model of electrons locally coupled to spin-1/2 degrees of freedom is studied by numerical techniques. The model is one in the class of dynamic Hubbard models that describe the relaxation of an atomic orbital upon double-electron occupancy due to electron-electron interactions. We study the parameter regime where pairing occurs in this model by exact diagonalization of small clusters. World-line quantum Monte Carlo simulations support the results of exact diagonalization for larger systems and show that the kinetic energy is lowered when pairing occurs. The qualitative physics of this model and others in its class, obtained through approximate analytic calculations, is that superconductivity occurs through hole undressing even in parameter regimes where the effective on-site interaction is strongly repulsive. Our numerical results confirm the expected qualitative behavior and show that pairing will occur in a substantially larger parameter regime than predicted by the approximate low-energy effective Hamiltonian.
Dynamic Hubbard models have been proposed as extensions of the conventional Hubbard model to describe the orbital relaxation that occurs upon double occupancy of an atomic orbital. These models give rise to pairing of holes and superconductivity in certain parameter ranges. Here we explore the changes in carrier effective mass and quasiparticle weight and in one- and two-particle spectral functions that occur in a dynamic Hubbard model upon pairing, by exact diagonalization of small systems. It is found that pairing is associated with lowering of effective mass and increase of quasiparticle weight, manifested in transfer of spectral weight from high to low frequencies in one- and two-particle spectral functions. This ``undressing'' phenomenology resembles observations in transport, photoemission, and optical experiments in high-Tc{T}_{c}Tc​ cuprates. This behavior is contrasted with that of a conventional electron-hole symmetric Holstein-like model with attractive on-site interaction, where pairing is associated with ``dressing'' instead of undressing.
A model to describe electronic correlations in energy bands is considered. The model is a generalization of the conventional Hubbard model that allows for the fact that the wave function for two electrons occupying the same Wannier orbital is different from the product of single-electron wave functions. We diagonalize the Hamiltonian exactly on a four-site cluster and study its properties as a function of band filling. The quasiparticle weight is found to decrease and the quasiparticle effective mass to increase as the electronic band filling increases, and spectral weight in one- and two-particle spectral functions is transferred from low to high frequencies as the band filling increases. Quasiparticles at the Fermi energy are found to be more ``dressed'' when the Fermi level is in the upper half of the band (hole carriers) than when it is in the lower half of the band (electron carriers). The effective interaction between carriers is found to be strongly dependent on band filling becoming less repulsive as the band filling increases and attractive near the top of the band in certain parameter ranges. The effective interaction is most attractive when the single-hole carriers are most heavily dressed, and in the parameter regime where the effective interaction is attractive, hole carriers are found to ``undress,'' hence become more like electrons, when they pair. It is proposed that these are generic properties of electronic energy bands in solids that reflect a fundamental electron-hole asymmetry of condensed matter. The relation of these results to the understanding of superconductivity in solids is discussed.
We present, in this dissertation, a numerical simulation method to study interacting fermion systems. The general simulation procedures are discussed in connection with a description of a Quantum Monte Carlo simulation algorithm for interacting electrons on lattices. The algorithm presented here has been used to simulate interacting electrons on lattices, and it makes possible the study of substantially larger systems than can be studied by other numerical methods. As long as certain limits of applicability are respected, model Hamiltonians of interacting electrons can be studied without resort to uncontrolled approximations. The method then provides nearly exact solutions to model Hamiltonians of many-body systems, in the sense that the degree of error can be controlled. We also discuss some results obtained from simulations of the extended Hubbard model and and the periodic Anderson model. For the extended Hubbard model in two dimensions, different regions are identified where electron correlation produces antiferromagnetism, charge-density-waves, and singlet pairing superconducting behaviors. We also find regions where transitions from one type of correlation to another occur. For the symmetric periodic Anderson model, we observe the formation of local spin moments at high temperatures and their quenching at low temperatures, as in the single impurity Anderson model. In addition, we find antiferromagnetic interaction between f local moments at low temperatures which are not present in a single impurity problem.
The Hubbard model with occupation-dependent hopping rate exhibits superconductivity in a wide range of parameters within mean-field (BCS) theory. Here we study pair binding energies in this model for small clusters by exact diagonalization of the Hamiltonian. The model is defined by on-site and nearest-neighbor repulsions U and V, and occupation-dependent hopping rate t(n)=t+n\ensuremath{\Delta}t. We present results for one-dimensional chains and for two-dimensional square lattices of sizes 4\ifmmode\times\else\texttimes\fi{}4, 6\ifmmode\times\else\texttimes\fi{}6, and 8\ifmmode\times\else\texttimes\fi{}8. As a function of carrier density n the pair binding energy first increases and then decreases, and vanishes beyond a critical density. BCS results for the pair binding energy are found to be in remarkably good agreement with the exact results. In particular, BCS theory accurately reproduces the range of interaction parameters where pair binding exists in the exact solution. The model is found to exhibit no tendency to phase separation or clustering of more than two particles even for parameters giving rise to strong pair binding, in contrast to other tight-binding models where pairing occurs.
We have studied the pair susceptibilities for all possible pair wave functions that fit on a two-dimensional (2D) eight-site Hubbard cluster by exact diagonalization of the Hamiltonian. Band fillings corresponding to four and six electrons were studied (two or four holes in the half-filled band) for a wide range of Hubbard interaction strengths and temperatures. Our results show that all pairing susceptibilities are suppressed by the Hubbard repulsion. We have also carried out perturbation-theory calculations which show that the leading-order U2{U}^{2}U2 contributions to the d-wave pair susceptibility suppresses d-wave pairing over a significant temperature range. These results are consistent with recent Monte Carlo results and provide further evidence suggesting that the 2D Hubbard model does not exhibit superconductivity.
In this paper we compare numerical results for the ground state of the Hubbard model obtained by Quantum-Monte-Carlo simulations with results from exact and stochastic diagonalizations. We find good agreement for the ground state energy and superconducting correlations for both, the repulsive and attractive Hubbard model. Special emphasis lies on the superconducting correlations in the repulsive Hubbard model, where the small magnitude of the values obtained by Monte-Carlo simulations gives rise to the question, whether these results might be caused by fluctuations or systematic errors of the method. Although we notice that the Quantum-Monte-Carlo method has convergence problems for large interactions, coinciding with a minus sign problem, we confirm the results of the diagonalization techniques for small and moderate interaction strengths. Additionally we investigate the numerical stability and the convergence of the Quantum-Monte-Carlo method in the attractive case, to study the influence of the minus sign problem on convergence. Also here in the absence of a minus sign problem we encounter convergence problems for strong interactions.