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arXiv:cond-mat/9507035 · Physical review. B, Condensed matter

Linked-cluster expansion around mean-field theories of interacting electrons

V. Janiš, J. Schlipf

Published Dec 15, 1995• 6 citations
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Abstract

A general expansion scheme based on the concept of linked-cluster expansion from the theory of classical spin systems is constructed for models of interacting electrons. It is shown that with a suitable variational formulation of mean-field theories at weak (Hartree-Fock) and strong (Hubbard-III) coupling the expansion represents a universal and comprehensive tool for systematic improvements of static mean-field theories. As an example of the general formalism we investigate in detail an analytically tractable series of ring diagrams that correctly capture dynamical fluctuations at weak coupling. We introduce renormalizations of the diagrammatic expansion at various levels and show how the resultant theories are related to other approximations of similar origin. We demonstrate that only fully self-consistent approximations produce global and thermodynamically consistent extensions of static mean-field theories. A fully self-consistent theory for the ring diagrams is reached by summing the so-called noncrossing diagrams.

DOI
10.1103/physrevb.52.17119

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A general expansion scheme based on the concept of linked-cluster expansion from the theory of classical spin systems is constructed for models of interacting electrons. It is shown that with a suitable variational formulation of mean-field theories at weak (Hartree-Fock) and strong (Hubbard-III) coupling the expansion represents a universal and comprehensive tool for systematic improvements of static mean-field theories. As an example of the general formalism we investigate in detail an analytically tractable series of ring diagrams that correctly capture dynamical fluctuations at weak coupling. We introduce renormalizations of the diagrammatic expansion at various levels and show how the resultant theories are related to other approximations of similar origin. We demonstrate that only fully self-consistent approximations produce global and thermodynamically consistent extensions of static mean-field theories. A fully self-consistent theory for the ring diagrams is reached by summing the so-called noncrossing diagrams.
We show that mean-field-type symmetry-breaking approximations for correlated fermions can be constructed by performing vertex renormalization (VR) in the linked-cluster expansion, just as for the case of lattice spin models. In the limit of infinite spatial dimensions we sum up exactly the renormalized diagrams for the grand-canonical potential of the Hubbard model and, using the diagrammatic technique for Hubbard operators, we construct explicitly an approximate VR. The procedure leads to a self-consistent symmetry breaking analogous to that of the mean-field theory for spin systems. We present solutions for the case of half-filled energy band. They are valid for arbitrary temperatures and become exact for both large-U limit and for U=0. The antiferromagnetic order parameter is found to have the conventional mean-field form and, in the regime of strong correlations, the obtained critical temperature coincides with the mean-field-theory result for the N\'eel temperature of the effective Heisenberg Hamiltonian.
We derive an approximate analytical solution of the self-consistency equations of the bosonic dynamical mean-field theory (B-DMFT) in the strong-coupling limit. The approach is based on a linked-cluster expansion in the hybridization function of normal bosons around the atomic limit. The solution is used to compute the phase diagram of the bosonic Hubbard model for different lattices. We compare our results with numerical solutions of the B-DMFT equations and numerically exact methods, respectively. The very good agreement with those numerical results demonstrates that our approach captures the essential physics of correlated bosons both in the Mott insulator and in the superfluid phase. Close to the transition into the superfluid phase the momentum distribution function at zero momentum is found to be strongly enhanced already in the normal phase. The linked-cluster expansion also allows us to compute dynamical properties such as the spectral function of bosons. The evolution of the spectral function across the transition from the normal to the superfluid phase is seen to be characteristically different for the interaction driven and density driven transition, respectively.
We develop a perturbation expansion in the intersite hopping around the atomic limit of the Hubbard model. It is valid for arbitrary finite temperatures and interaction strengths. Diagrammatic rules that determine the grand-canonical potential and the Green's functions are derived. They reduce the calculation of any finite-order contribution to simple algebra. This opens the way for series extrapolations from computer-aided high-finite-order evaluations. Discrepancies in earlier expansions around the atomic limit are clarified. The present expansion scheme involves only connected diagrams with unrestricted lattice sums. This allows one to perform a vertex renormalization as for the linked-cluster expansion of the Ising model. The renormalized perturbation expansion can be used to construct self-consistent approximations which are automatically exact in the atomic limit. In the limit of high lattice dimensions, only fully two-particle reducible embeddings of diagrams on the lattice contribute. The single-particle properties of the infinite-dimensional Hubbard model reduce to those of independent tight-binding fermions hopping between dressed sites.
Based on a functional-integral formalism, a generalization of the self-energy-functional theory (SFT) is proposed which is applicable to systems of interacting electrons with disorder. Similar to the pure case without disorder, a variational principle is set up which gives the physical (disorder) self-energy as a stationary point of the (averaged) grand potential. Although the resulting self-energy functional turns out to be more complicated, the formal structure of the theory can be retained since the unknown part of the functional is universal. This allows one to construct nonperturbative and thermodynamically consistent approximations via searching for a stationary point on a restricted domain of the functional. The theory and the possible approximations are worked out for models with local interactions and local disorder. This results in a derivation of different mean-field approaches and various cluster extensions, including well-known concepts such as the statistical dynamical mean-field theory, the molecular coherent-potential approximation, and the dynamical cluster approximation. Due to the common formal framework provided by the SFT, one achieves a general systematization of dynamical approaches, i.e., approaches based on the spectrum of one-particle excitations. Different mean-field and different cluster schemes naturally appear in this framework and complement the existing ones. Their prospects for future applications are discussed.
We develop a strong coupling approach for a general lattice problem. We argue that this strong coupling perspective represents the natural framework for a generalization of the dynamical mean field theory (DMFT). The main result of this analysis is twofold: (1) It provides the tools for a unified treatment of any nonlocal contribution to the Hamiltonian. Within our scheme, nonlocal terms such as hopping terms, spin-spin interactions, or nonlocal Coulomb interactions are treated on equal footing. (2) By performing a detailed strong-coupling analysis of a generalized lattice problem, we establish the basis for possible clean and systematic extensions beyond DMFT. To this end, we study the problem using three different perspectives. First, we develop a generalized expansion around the atomic limit in terms of the coupling constants for the nonlocal contributions to the Hamiltonian. By analyzing the diagrammatics associated with this expansion, we establish the equations for a generalized dynamical mean-field theory. Second, we formulate the theory in terms of a generalized strong coupling version of the Baym-Kadanoff functional. Third, following Pairault, S\'en\'echal, and Tremblay [Phys. Rev. Lett. 80, 5389 (1998)], we present our scheme in the language of a perturbation theory for canonical fermionic and bosonic fields and we establish the interpretation of various strong coupling quantities within a standard perturbative picture.
A general perturbation theory of the statistics of spin interactions is developed in the form of a linked cluster expansion with particular emphasis on the Ising model. The theory applies to the evaluation of the expectation value of arbitrary spin functions as well as of the free energy. The thermodynamical consistency of the perturbation expansion is shown to arise from (1) variational principles satisfied by the free energy after a "renormalization procedure" has been carried out and (2) a generalized "Ward Identity" between renormalized quantities. These results are used to discuss inconsistencies in recent high-density theories of ferromagnetism and an improved theory obtained by the summation of all the convolution diagrams (nodal expansion) is briefly presented. The applicability of the method to general quantum mechanical many-body problems, including the theory of the Heisenberg model of ferromagnetism, is shown.