Parametrized canonical transformation for the Hubbard-model at arbitrary interaction strength
Balazs Hetenyi, Hans Gerd Evertz
备注：
to appear in Physical Review B (Brief reports) added author names and addresses (which were missing in the first version) revised version: 1. There was an error in Fig. 2, now fixed. 2. Minor text revisions
The $t-J$ and Heisenberg models are truncated expansions of a canonically transformed Hubbard model coinciding with it at $U\to \infty$. We show that a modified canonical transformation applied to the Hubbard model leads to alternative models of the same form, but whose convergence properties with respect to the expansion are more favourable, resulting in a good description of the half-filled ground state even at $0<U\leq1$. We investigate the transformed Hamiltonian and observables for metallic and insulating variational wave-functions.
We have used exact numerical diagonalization to study the excitation spectrum and the dynamic spin correlations in the $s=1/2$ next-next-nearest neighbor Heisenberg antiferromagnet on the square lattice, with additional 4-spin ring exchange from higher order terms in the Hubbard expansion. We have varied the ratio between Hubbard model parameters, $t/U$, to obtain different relative strengths of the exchange parameters, while keeping electrons localized. The Hubbard model parameters have been parametrized via an effective ring exchange coupling, $J_r$, which have been varied between 0$J$ and 1…
We have recently developed a canonical transformation of the Hubbard and related models, valid for systems of arbitrary size and for the full plane; this is particularly suited to study hole pairing. In this work we show that exact diagonalization results of the one band Hubbard model for small clusters with periodic boundary conditions agree well with the analytical ones obtained by means of our canonical transformation. In the presence of a pairing instability, the analytic approach allows us to identify the Cooper pairs. They are W=0 pairs, that is, singlet two-hole eigenstates of the Hubba…
We prove that the t-J-U model can be deduced from the Hubbard model at a large but finite U by a canonical transformation. We argue that the system may have a metal-insulator transition at a critical on-site Coulomb interaction whose value, however, is smaller than that in previous calculations in which the kinetic energy has a double counting. In a mean field theory and a special choice of the parameters, we show that the metallic state may be equivalent to the gossamer superconducting state proposed by Laughlin recently.
We propose a canonical tranformation approach to the effective interaction $W_{eff}$ between two holes, based on the three-band Hubbard model but ready to include extra interactions as well. An effective two-body Hamiltonian can in principle be obtained including any kind of virtual intermediate states. We derive the closed-form analytic expression of the effective interaction including 4-body virtual states, describing the exchange of an electron-hole pair to all orders. The resulting integral equation, valid for the full plane, leads to a Cooper-like instability of the Fermi liquid. The two-…
The method used earlier for analysis of correlated nanoscopic systems is extended to infinite (periodic) s-band like systems described by the Hubbard model and its extensions. The optimized single-particle wave functions contained in the parameters of the Hubbard model (the hopping \textit{t} and the magnitude of the intraatomic interaction \textit{U}) are determined explicitly in the correlated state for the electronic systems of various symmetries and dimensions: Hubbard chain, square and triangular planar lattices, and the three cubic lattices (SC, BCC, FCC). In effect, the evolution of the…
The Hubbard model extended by either nearest-neighbour Coulomb correlation and/or nearest neighbour Heisenberg exchange is solved analytically for a triangle and tetrahedron. All eigenvalues and eigenvectors are given as functions of the model parameters in a closed form. The groundstate crossings and degeneracies are discussed both for the canonical and grand-canonical energy levels. The grand canonical potential and the electron occupation of the related cluster gases were calculated for arbitrary values (attractive and repulsive) of the three interaction constants. In the pure Hubbard model…
A new representation for electrons is introduced, in which the electron operators are written in terms of a spinless fermion and the Pauli operators. This representation is canonical, invertible and constraint-free. Importantly, it simplifies the Hubbard interaction. On a bipartite lattice, the Hubbard model is reduced to a form in which the exchange interaction emerges simply by decoupling the Pauli subsystem from the spinless fermion bath. This exchange correctly reproduces the large $U$ superexchange. Also derived, for $U=\pm\infty$, is the Hamiltonian to study Nagaoka ferromagnetism. In th…
A canonical transformation of a new type is offered as the mean for studying properties of a system of strongly correlated electrons. As an example of the utility of the transformation, it is used to demonstrate the existence of a quantum phase transition in a Hubbard-like model on a quasi-one- dimensional two-leg ladder.
We calculate the exact analytical coefficients of the $β$ expansion of the grand-canonical partition function of the unidimensional Hubbard model up to order $β^5$, using an alternative method, based on properties of the Grassmann algebra. The results derived are non-perturbative and no restrictions on the set of parameters that characterize the model are required. By applying this method we obtain analytical results for the thermodynamical quantities, in the high-temeprature limit, for arbitrary density of electrons in the unidimensional chain.
By using variational Monte Carlo and auxiliary-field quantum Monte Carlo methods, we perform an accurate finite-size scaling of the $s$-wave superconducting order parameter and the pairing correlations for the negative-$U$ Hubbard model at zero temperature in the square lattice. We show that the twist-averaged boundary conditions (TABCs) are extremely important to control finite-size effects and to achieve smooth and accurate extrapolations to the thermodynamic limit. We also show that TABCs is much more efficient in the grand-canonical ensemble rather than in the standard canonical ensemble w…
By means of a new canonical transformation for the one-band Hubbard model at half filling we show the existence of Cooper pairs formed by strongly interacting quasiparticles.
A new numerical algorithm for interacting fermion systems to treat the grand-canonical ensemble is proposed and examined by extending the path-integral renormalization group method. To treat the grand-canonical ensemble, the particle-hole transformation is applied to the Hamiltonian and basis states. In the interaction-term projection, the Stratonovich-Hubbard transformation which hybridizes up and down spin electrons is introduced. By using this method, the phase diagram of the two-dimensional Hubbard model with next-nearest-neighbor transfer is accurately determined by treating the filling-c…
In this paper we employ a gaussian expansion within the finite-$U$ slave-bosons formalism to investigate the momentum structure of the electron-phonon vertex function in the Hubbard model as function of $U$ and $n$. The suppression of large momentum scattering and the onset a small-${\bf q}$ peak structure, parametrized by a cut-off $q_c$, are shown to be essentially ruled by the band narrowing factor $Z_{\rm MF}$ due to the electronic correlation. A phase diagram of $Z_{\rm MF}$ and $q_c$ in the whole $U$-$n$ space is presented. Our results are in more than qualitative agreement with a recent…
By a canonical transformation of the three-band Hubbard model, we introduce an effective Hamiltonian for the propagation of two holes doped into the ground state of the Cu-O plane. When the pair belongs to the $^{1}B_{2}$ or $% ^{1}A_{2}$ Irreducible Representations of the C$_{4v}$ Group, the bare holes do not interact by the on-site repulsion; the effective interaction between the dressed holes is obtained analytically in terms of renormalized matrix elements, and generalizes earlier findings from cluster calculations. The Fermi liquid is unstable and numerical estimates with reasonable param…
A novel canonical transformation is offered as the mean for studying properties of a system of strongly correlated electrons. As an example of the utility of the transformation, it is used to demonstrate the existence of a quantum phase transition in a Hubbard model on a square lattice. An Appendix presents two cases with a negative result.
We investigate the superfluid-insulator transition in the disordered two-dimensional Bose-Hubbard model through quantum Monte Carlo simulations. The Bose-Hubbard model is studied in the presence of site disorder and the quantum critical point between the Bose-glass and superfluid is determined in both the grand canonical ($μ/U=0.375$ close to $ρ=1$) and canonical ensemble ($ρ=1$ and 0.5). Particular attention is paid to disorder averaging and it is shown that an extremely large number of disorder realizations are needed in order to obtain reliable results. Typically we average over more than $…
The extended Hubbard model in the atomic limit (AL-EHM) on a square lattice with periodic boundary conditions is studied with use of the Monte Carlo (MC) method. Within the grand canonical ensemble the phase and order-order boundaries for charge orderings are obtained. The phase diagrams include three types of charge ordered phases and the nonordered phase. The system exhibits very rich structure and shows unusual multicritical behavior. In the limiting case of tij = 0, the EHM is equivalent to the pseudospin model with single-ion anisotropy 1/2U, exchange interaction W in an effective magneti…
We study the strong coupling limit of the extended Hubbard model in two dimensions. The model consists of hopping, on-site interaction, nearest-neighbor interaction, spin-orbit coupling and Zeeman spin splitting. While the study of this model is motivated by a search for topological phases and in particular a topological superconductor, the methodology we develop may be useful for a variety of systems. We begin our treatment with a canonical transformation of the Hamiltonian to an effective model which is appropriate when the (quartic) interaction terms are larger than the (quadratic) kinetic …
By use of the conservation laws a four-site Hubbard model coupled to a particle bath within an external magnetic field in z-direction was diagonalized. The analytical dependence of both the eigenvalues and the eigenstates on the interaction strength, the chemical potential and magnetic field was calculated. It is demonstrated that the low temperature behaviour is determined by a delicate interplay between many-particle states differing in electron number and spin if the electron density is away from half-filling. The grand partition sum is calculated and the specific heat, the suszeptibility a…
We calculate the effective interaction $W_{eff}$ between two holes added to the ground state of the repulsive three-band Hubbard model. To make contact with Cooper theory and with earlier Hubbard model cluster studies, we first use a perturbative canonical transformation, to generate a two-body Hamiltonian. Then, we extend the results to all orders. The approach is exact in principle, and we obtain a close analytic expression including explicitly the effects of all virtual transitions to 4-body intermediate states. Our scheme naturally lends itself to embody off-site, inter-planar, phonon-medi…
Lattice Hamiltonians with on-site interaction $W$ have W=0 solutions, that is, many-body {\em singlet} eigenstates without double occupation. In particular, W=0 pairs give a clue to understand the pairing force in repulsive Hubbard models. These eigenstates are found in systems with high enough symmetry, like the square, hexagonal or triangular lattices. By a general theorem, we propose a systematic way to construct all the W=0 pairs of a given Hamiltonian. We also introduce a canonical transformation to calculate the effective interaction between the particles of such pairs. In geometries app…
We discuss a many-electron Hamiltonian with Hubbard-like repulsive interaction and linear coupling to the phonon branches, having the Cu-O plane of the superconducting cuprates as a paradigm. A canonical transformation extracts an effective two-body problem from the many-body theory. As a prototype system we study the $\cu$ cluster, which yields electronic pairing in the Hubbard model; moreover, a standard treatment of the Jahn-Teller effect predicts distortions that destroy electronic pairing. Remarkably, calculations that keep all the electronic spectrum into account show that vibrations are…
The canonical transformation diagonalizing the one-particle tight binding Hamiltonian for an alternating chain with two non-equivalent sites per unit cell has been used to introduce the Hubbard-like interactions (on-site, inter-site, bond-site and intra-bond) in the corresponding two-band model. The considerations have been restricted to the particular case, suggested by the undistorted 3/4-filled $CuO_{3}$ chain, where the alternating structure comes only from non-equal on-site atomic energies and the gap between the two bands is sufficiently large. The renormalization group method has been t…
The pair cluster (dimer) is studied within the framework of the extended Hubbard model and the grand canonical ensemble. The elastic interatomic interactions and thermal vibrational energy of the atoms are taken into account. The total grand potential is constructed, from which the equation of state is derived. In equilibrium state, the deformation of cluster size, as well as its derivatives, are studied as a function of the temperature and the external magnetic and electric fields. In particular, the thermal expansion, magnetostriction and electrostriction effects are examined for arbitrary t…
We numerically investigate the quantum criticality of the chiral Heisenberg universality class with the total number of fermion components $N$=8 in terms of the Gross-Neveu theory. Auxiliary-field quantum Monte Carlo simulations are performed for the square lattice Hubbard model in the presence of a $d$-wave pairing field, inducing Dirac cones in the single particle spectrum. This property makes the model particularly interesting because it turns out to belong to the same universality class of the Hubbard model on the honeycomb lattice, that is the canonical model for graphene, despite the uni…
Mean-field methods such as Hartree-Fock (HF) or Hartree-Fock-Bogoliubov (HFB) constitute the building blocks upon which more elaborate many-body theories are based on. The HF and HFB wavefunctions are built out of independent quasi-particles resulting from a unitary linear canonical transformation of the elementary fermion operators. Here, we discuss the possibility of allowing the HF transformation to become non-unitary. The properties of such HF vacua are discussed, as well as the evaluation of matrix elements among such states. We use a simple ansatz to demonstrate that a non-unitary transf…
We develop finite temperature strong coupling expansions for the SU(N) Hubbard Model in powers of $βt$, $w=\exp{(-βU)}$ and ${1\over βU}$ for arbitrary filling. The expansions are done in the grand canonical ensemble and are most useful at a density of one particle per site, where for $U$ larger than or of order the Bandwidth, the expansions converge over a wide temperature range $t^2/U \ \lesssim \ T \ \lesssim \ 10 U$. By taking the limit $w\to 0$, valid at temperatures much less than $U$, the expansions turn into a high temperature expansion for a dressed SU(N) Heisenberg model that include…
The interplay of strong interaction and strong disorder, as contained in the Anderson-Hubbard model, is addressed using two non-perturbative numerical methods: the Lanczos algorithm in the grand canonical ensemble at zero temperature and Quantum Monte Carlo. We find distinctive evidence for a zero-energy anomaly which is robust upon variation of doping, disorder and interaction strength. Its similarities to, and differences from, pseudogap formation in other contexts, including perturbative treatments of interactions and disorder, classical theories of localized charges, and in the clean Hubba…
Institute of Physics, Chinese Academy of Sciences（中国科学院物理研究所）；University of Chinese Academy of Sciences（中国科学院大学）；AI for Science Institute（北京科学智能研究院）；DP Technology（深势科技）；Songshan Lake Materials Laboratory（松山湖材料实验室）
We present a variational density matrix approach to the thermal properties of interacting fermions in the continuum. The variational density matrix is parametrized by a permutation equivariant many-body unitary transformation together with a discrete probabilistic model. The unitary transformation is implemented as a quantum counterpart of neural canonical transformation, which incorporates correlation effects via a flow of fermion coordinates. As the first application, we study electrons in a two-dimensional quantum dot with an interaction-induced crossover from Fermi liquid to Wigner molecul…
In this paper the two dimensional extended Hubbard model with intersite magnetic Ising-like interaction in the atomic limit is analyzed by means of the classical Monte Carlo method in the grand canonical ensemble. Such an effective simple model could describe behavior of insulating (anti)ferromagnets. In the model considered the Coulomb interaction ($U$) is on-site and the magnetic interactions in $z$-direction ($J>0$, antiferromagnetic) are restricted to nearest-neighbors. Simulations of the model have been performed on a square lattice consisting of $N=L\times L=400$ sites ($L=20$) in order …
