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arXiv:cond-mat/0110192 · Physical review. B, Condensed matter

Comparison of two-quantum-cluster approximations

Thomas Maier, Mark Jarrell

Published Jan 3, 2002• 25 citations
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Abstract

We provide microscopic diagrammatic derivations of the molecular coherent potential approximation (MCA) and dynamical cluster approximation (DCA) and show that both are $\ensuremath{\Phi}$ derivable. The MCA (DCA) maps the lattice onto a self-consistently embedded cluster with open (periodic) boundary conditions, and therefore violates (preserves) the translational symmetry of the original lattice. As a consequence of the boundary conditions, the MCA (DCA) converges slowly (quickly) with corrections $\mathcal{O}{(1/L}_{c})$ $[\mathcal{O}{(1/L}_{c}^{2})],$ where ${L}_{c}$ is the linear size of the cluster. These analytical results are demonstrated numerically for the one-dimensional symmetric Falicov-Kimball model.

DOI
10.1103/physrevb.65.041104

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We provide microscopic diagrammatic derivations of the molecular coherent potential approximation (MCA) and dynamical cluster approximation (DCA) and show that both are \ensuremathΦ\ensuremath{\Phi}\ensuremathΦ derivable. The MCA (DCA) maps the lattice onto a self-consistently embedded cluster with open (periodic) boundary conditions, and therefore violates (preserves) the translational symmetry of the original lattice. As a consequence of the boundary conditions, the MCA (DCA) converges slowly (quickly) with corrections O(1/Lc)\mathcal{O}{(1/L}_{c})O(1/Lc​) [O(1/Lc2)],[\mathcal{O}{(1/L}_{c}^{2})],[O(1/Lc2​)], where Lc{L}_{c}Lc​ is the linear size of the cluster. These analytical results are demonstrated numerically for the one-dimensional symmetric Falicov-Kimball model.
We provide microscopic diagrammatic derivations of the Molecular Coherent Potential Approximation (MCA) and Dynamical Cluster Approximation (DCA) and show that both are Phi-derivable. The MCA (DCA) maps the lattice onto a self-consistently embedded cluster with open (periodic) boundary conditions, and therefore violates (preserves) the translational symmetry of the original lattice. As a consequence of the boundary conditions, the MCA (DCA) converges slowly (quickly) with corrections O(1/Lc) (O(1/Lc^2)), where Lc is the linear size of the cluster. However, local quantities, when measured in the center of the MCA cluster, converge more quickly than the DCA result. These results are demonstrated numerically for the one-dimensional symmetric Falicov-Kimball model.
We recently introduced the dynamical cluster approximation (DCA), a technique that includes short-ranged dynamical correlations in addition to the local dynamics of the dynamical mean-field approximation while preserving causality. The technique is based on an iterative self-consistency scheme on a finite-size periodic cluster. The dynamical mean-field approximation (exact result) is obtained by taking the cluster to a single site (the thermodynamic limit). Here, we provide details of our method, explicitly show that it is causal, systematic, $\ensuremath{\Phi}$ derivable, and that it becomes conserving as the cluster size increases. We demonstrate the DCA by applying it to a quantum Monte Carlo and exact enumeration study of the two-dimensional Falicov-Kimball model. The resulting spectral functions preserve causality, and the spectra and the charge-density-wave transition temperature converge quickly and systematically to the thermodynamic limit as the cluster size increases.
The dynamical cluster approximation (DCA) is a systematic extension beyond the single-site approximation in dynamical mean field theory, to include spatially nonlocal correlations in quantum many-body simulations of strongly correlated systems. We extend the DCA with a continuous lattice self-energy in order to achieve better convergence with cluster size. This method, which we call DCA+{}^{+}+, cures the cluster-shape dependence problems of the DCA, without suffering from causality violations of previous attempts to interpolate the cluster self-energy. A practical approach based on standard inference techniques is given to deduce the continuous lattice self-energy from an interpolated cluster self-energy. We study the pseudogap region of a hole-doped two-dimensional Hubbard model and find that, in the DCA+{}^{+}\phantom{\rule{0.222222em}{0ex}}+algorithm, the self-energy and pseudogap temperature T∗{T}^{*}T∗ converge monotonously with cluster size. Introduction of a continuous lattice self-energy eliminates artificial long-range correlations and thus significantly reduces the sign problem of the quantum Monte Carlo cluster solver in the DCA+{}^{+}\phantom{\rule{0.222222em}{0ex}}+algorithm compared to the normal DCA. Simulations with much larger cluster sizes thus become feasible, which, along with the improved convergence in cluster size, raises hope that precise extrapolations to the exact infinite cluster size limit can be reached for other physical quantities as well.
The dynamical cluster approximation (DCA) is a quantum cluster extension to the single-site dynamical mean-field theory that incorporates spatially nonlocal dynamic correlations systematically and nonperturbatively. The DCA+{\mathrm{DCA}}^{+}DCA+ algorithm addresses the cluster shape dependence of the DCA and improves the convergence with cluster size by introducing a lattice self-energy with continuous momentum dependence. However, we show that the DCA+{\mathrm{DCA}}^{+}DCA+ algorithm is plagued by a fundamental problem when its self-consistency equations are formulated using the bare Green's function of the cluster. This problem is most severe in the strongly correlated regime at low doping, where the DCA+{\mathrm{DCA}}^{+}DCA+ self-energy becomes overly metallic and local, and persists to cluster sizes where the standard DCA has long converged. In view of the failure of the DCA+{\mathrm{DCA}}^{+}DCA+ algorithm, we propose to complement DCA simulations with a post-interpolation procedure for single-particle and two-particle correlation functions to preserve continuous momentum dependence and the associated benefits in the DCA. We demonstrate the effectiveness of this practical approach with results for the half-filled and hole-doped two-dimensional Hubbard model.
We employ the dynamical cluster approximation (DCA) in conjunction with the fluctuation exchange approximation (FLEX) to study the Hubbard model. The DCA is a technique to systematically restore the momentum conservation at the internal vertices of Feynman diagrams relinquished in the dynamical mean field approximation. The FLEX is a perturbative diagrammatic approach in which classes of Feynman diagrams are summed over analytically using geometric series. The FLEX is used as a tool to investigate the complementarity of the DCA and the finite size lattice technique with periodic boundary conditions by comparing their results for the Hubbard model. We also study the microscopic theory underlying the DCA in terms of compact (skeletal) and noncompact diagrammatic contributions to the thermodynamic potential independent of a specific model. The significant advantages of the DCA implementation in momentum space suggests the development of the same formalism for the frequency space. However, we show that such a formalism for the Matsubara frequencies at finite temperatures leads to acausal results and is not viable. However, a real frequency approach is shown to be feasible.
How to impose boundary conditions is crucial to finite-cluster calculations of quantum spin systems, but only open-boundary clusters have been used in cluster-effective-field approximations up to now. In the present paper, periodic-boundary clusters are also considered for the formulation of cluster-effective-field approximations in frustrated quantum spin systems. Namely, the open-boundary-condition double-cluster approximation (OBC-DCA) and the periodic-boundary-condition double-cluster approximation (PBC-DCA) are applied to the one-dimensional S= 1/2 frustrated XXZ model at the ground state. These two approximations are compared using the coherent-anomaly method (CAM). Within the limitation of cluster sizes in exact-diagonalization calculations, the PBC-DCA can reproduce the true phase boundary of the Neel-dimer transition. On the other hand, the OBC-DCA severely underestimates the existence of magnetic orders as quantum fluctuation is increased. These findings suggest that previous cluster-effective-field studies based on open-boundary clusters should be reconsidered.