Strong-Coupling Perturbation Theory of the Hubbard Model

The strong-coupling perturbation theory of the Hubbard model is presented and carried out to order (t/U)^5 for the one-particle Green function in arbitrary dimension. The spectral weight A(k,omega) is expressed as a Jacobi continued fraction and compared with new Monte-Carlo data of the one-dimensional, half-filled Hubbard model. Different regimes (insulator, conductor and short-range antiferromagnet) are identified in the temperature--hopping integral (T,t) plane. This work completes a first paper on the subject (Phys. Rev. Lett. 80, 5389 (1998)) by providing details on diagrammatic rules and higher-order results. In addition, the non half-filled case, infinite resummations of diagrams and the double occupancy are discussed. Various tests of the method are also presented.Comment: 28 pages, 19 figure

Cluster Perturbation Theory for Hubbard models

Cluster perturbation theory is a technique for calculating the spectral weight of Hubbard models of strongly correlated electrons, which combines exact diagonalizations on small clusters with strong-coupling perturbation theory at leading order. It is exact in both the strong- and weak-coupling limits and provides a good approximation to the spectral function at any wavevector. Following the paper by S\'en\'echal et al. (Phys. Rev. Lett. {\bf 84}, 522 (2000)), we provide a more complete description and derivation of the method. We illustrate some of its capabilities, in particular regarding the effect of doping, the calculation of ground state energy and double occupancy, the disappearance of the Fermi surface in the $t-t'$ Hubbard model, and so on. The method is applicable to any model with on-site repulsion only.Comment: 11 pages, 10 figures (RevTeX 4

A strong-coupling expansion for the Hubbard model

We reconsider the strong-coupling expansion for the Hubbard model recently introduced by Sarker and Pairault {\it et al.} By introducing slave particles that act as projection operators onto the empty, singly occupied and doubly occupied atomic states, the perturbation theory around the atomic limit distinguishes between processes that do conserve or do not conserve the total number of doubly occupied sites. This allows for a systematic $t/U$ expansion that does not break down at low temperature ($t$ being the intersite hopping amplitude and $U$ the local Coulomb repulsion). The fermionic field becomes a two-component field, which reflects the presence of the two Hubbard bands. The single-particle propagator is naturally expressed as a function of a $2 \times 2$ matrix self-energy. Furthermore, by introducing a time- and space-fluctuating spin-quantization axis in the functional integral, we can expand around a ``non-degenerate'' ground-state where each singly occupied site has a well defined spin direction (which may fluctuate in time). This formalism is used to derive the effective action of charge carriers in the lower Hubbard band to first order in $t/U$. We recover the action of the t-J model in the spin-hole coherent-state path integral. We also compare our results with those previously obtained by studying fluctuations around the large-$U$ Hartree-Fock saddle point.Comment: 20 pages RevTex, 3 figure

A reliable Pade analytical continuation method based on a high accuracy symbolic computation algorithm

We critique a Pade analytic continuation method whereby a rational polynomial function is fit to a set of input points by means of a single matrix inversion. This procedure is accomplished to an extremely high accuracy using a novel symbolic computation algorithm. As an example of this method in action we apply it to the problem of determining the spectral function of a one-particle thermal Green's function known only at a finite number of Matsubara frequencies with two example self energies drawn from the T-matrix theory of the Hubbard model. We present a systematic analysis of the effects of error in the input points on the analytic continuation, and this leads us to propose a procedure to test quantitatively the reliability of the resulting continuation, thus eliminating the black magic label frequently attached to this procedure.Comment: 11 pages, 8 eps figs, revtex format; revised version includes reference to anonymous ftp site containing example codes (MapleVr5.1 worksheets) displaying the implementation of the algorithm, including the padematinv.m library packag

The spectral weight of the Hubbard model through cluster perturbation theory

We calculate the spectral weight of the one- and two-dimensional Hubbard models, by performing exact diagonalizations of finite clusters and treating inter-cluster hopping with perturbation theory. Even with relatively modest clusters (e.g. 12 sites), the spectra thus obtained give an accurate description of the exact results. Thus, spin-charge separation (i.e. an extended spectral weight bounded by singularities) is clearly recognized in the one-dimensional Hubbard model, and so is extended spectral weight in the two-dimensional Hubbard model.Comment: 4 pages, 5 figure

Many-body Theory vs Simulations for the pseudogap in the Hubbard model

The opening of a critical-fluctuation induced pseudogap (or precursor pseudogap) in the one-particle spectral weight of the half-filled two-dimensional Hubbard model is discussed. This pseudogap, appearing in our Monte Carlo simulations, may be obtained from many-body techniques that use Green functions and vertex corrections that are at the same level of approximation. Self-consistent theories of the Eliashberg type (such as the Fluctuation Exchange Approximation) use renormalized Green functions and bare vertices in a context where there is no Migdal theorem. They do not find the pseudogap, in quantitative and qualitative disagreement with simulations, suggesting these methods are inadequate for this problem. Differences between precursor pseudogaps and strong-coupling pseudogaps are also discussed.Comment: Accepted, Phys. Rev. B15 15Mar00. Expanded version of original submission, Latex, 8 pages, epsfig, 5 eps figures (Last one new). Discussion on fluctuation and strong coupling induced pseudogaps expande

Strong-Coupling Expansion for the Hubbard Model

A strong-coupling expansion for models of correlated electrons in any dimension is presented. The method is applied to the Hubbard model in $d$ dimensions and compared with numerical results in $d=1$. Third order expansion of the Green function suffices to exhibit both the Mott metal-insulator transition and a low-temperature regime where antiferromagnetic correlations are strong. It is predicted that some of the weak photoemission signals observed in one-dimensional systems such as $SrCuO_2$ should become stronger as temperature increases away from the spin-charge separated state.Comment: 4 pages, RevTex, 3 epsf figures include

Strong-coupling approach for strongly correlated electron systems

A perturbation theory scheme in terms of electron hopping, which is based on the Wick theorem for Hubbard operators, is developed. Diagrammatic series contain single-site vertices connected by hopping lines and it is shown that for each vertex the problem splits into the subspaces with ``vacuum states'' determined by the diagonal Hubbard operators and only excitations around these vacuum states are allowed. The rules to construct diagrams are proposed. In the limit of infinite spatial dimensions the total auxiliary single-site problem exactly splits into subspaces that allows to build an analytical thermodynamically consistent approach for a Hubbard model. Some analytical results are given for the simple approximations when the two-pole (alloy-analogy solution) and four-pole (Hartree-Fock approximation) structure for Green's function is obtained. Two poles describe contribution from the Fermi-liquid component, which is dominant for small electron and hole concentrations (``overdoped case'' of high-$T_c$'s), whereas other two describe contribution from the non-Fermi liquid and are dominant close to half-filling (``underdoped case'').Comment: 14 pages, revtex, feynmf, 5 EPS figures, two-column PRB style, published in PR

Quantum impurity solvers using a slave rotor representation

We introduce a representation of electron operators as a product of a spin-carry ing fermion and of a phase variable dual to the total charge (slave quantum rotor). Based on this representation, a new method is proposed for solving multi-orbital Anderson quantum impurity models at finite interaction strength U. It consists in a set of coupled integral equations for the auxiliary field Green's functions, which can be derived from a controlled saddle-point in the limit of a large number of field components. In contrast to some finite-U extensions of the non-crossing approximation, the new method provides a smooth interpolation between the atomic limit and the weak-coupling limit, and does not display violation of causality at low-frequency. We demonstrate that this impurity solver can be applied in the context of Dynamical Mean-Field Theory, at or close to half-filling. Good agreement with established results on the Mott transition is found, and large values of the orbital degeneracy can be investigated at low computational cost.Comment: 18 pages, 15 figure

Electronic structure of the quasi-one-dimensional organic conductor TTF-TCNQ

We study the electronic structure of the quasi-one-dimensional organic conductor TTF-TCNQ by means of density-functional band theory, Hubbard model calculations, and angle-resolved photoelectron spectroscopy (ARPES). The experimental spectra reveal significant quantitative and qualitative discrepancies to band theory. We demonstrate that the dispersive behavior as well as the temperature-dependence of the spectra can be consistently explained by the finite-energy physics of the one-dimensional Hubbard model at metallic doping. The model description can even be made quantitative, if one accounts for an enhanced hopping integral at the surface, most likely caused by a relaxation of the topmost molecular layer. Within this interpretation the ARPES data provide spectroscopic evidence for the existence of spin-charge separation on an energy scale of the conduction band width. The failure of the one-dimensional Hubbard model for the {\it low-energy} spectral behavior is attributed to interchain coupling and the additional effect of electron-phonon interaction.Comment: 18 pages, 9 figure