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arXiv:0707.4022 · Journal of Experimental and Theoretical Physics Letters

Cluster dual fermion approach to nonlocal correlations

Hartmut Hafermann, S. Brener, A. N. Rubtsov, Mikhail I. Katsnelson, Alexander I. Lichtenstein

Published Jan 1, 2008• 37 citations
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Abstract

A general cluster dual fermion approach to nonlocal correlations in crystals is formulated. The scheme allows the treatment of long-range correlations beyond the cluster dynamical mean field theory and nonlocal effects in realistic calculations of multiorbital systems. The simplest approximation is shown to exactly correspond to the free-cluster dynamical mean field theory. This approach is applied to the one-dimensional Hubbard model. Already the first dual-fermion correction to the free cluster leads to a drastic improvement of the calculated Green’s function.

DOI
10.1134/s0021364007220134

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•Nov 5, 2015•0 citations
A general cluster dual fermion approach to nonlocal correlations in crystals is formulated. The scheme allows the treatment of long-range correlations beyond the cluster dynamical mean field theory and nonlocal effects in realistic calculations of multiorbital systems. The simplest approximation is shown to exactly correspond to the free-cluster dynamical mean field theory. This approach is applied to the one-dimensional Hubbard model. Already the first dual-fermion correction to the free cluster leads to a drastic improvement of the calculated Green’s function.
We formulate a general cluster Dual Fermion Approach to nonlocal correlations in crystals. The scheme allows the treatment of long-range correlations beyond cluster DMFT and nonlocal effects in realistic calculations of multiorbital systems. We show that the the simplest approximation exactly corresponds to free cluster DMFT. We further consider the relation between the two-particle Green functions in real and dual variables. We apply this approach by calculating the Green function of the Hubbard model in one dimension starting from the two-site cluster DMFT solution. The result agrees well with the Green function obtained from a DMRG calculation.
Recent years have seen the development of two types of nonlocal extensions to the single-site dynamical mean field theory. On one hand, cluster approximations, such as the dynamical cluster approximation, recover short-range momentum-dependent correlations nonperturbatively. On the other hand, diagrammatic extensions, such as the dual-fermion theory, recover long-ranged corrections perturbatively. The correct treatment of both strong short-ranged and weak long-ranged correlations within the same framework is therefore expected to lead to a quick convergence of results, and offers the potential of obtaining smooth self-energies in nonperturbative regimes of phase space. In this paper, we present an exact cluster dual-fermion method based on an expansion around the dynamical cluster approximation. Unlike previous formulations, our method does not employ a coarse-graining approximation to the interaction, which we show to be the leading source of error at high temperature, and converges to the exact result independently of the size of the underlying cluster. We illustrate the power of the method with results for the second-order cluster dual-fermion approximation to the single-particle self-energies and double occupancies.
We apply the recently developed dual-fermion algorithm for disordered interacting systems to the Anderson-Hubbard model. This algorithm is compared with dynamical cluster approximation calculations for a one-dimensional system to establish the quality of the approximation in comparison with an established cluster method. We continue with a three-dimensional (3D) system and look at the antiferromagnetic, Mott, and Anderson localization transitions. The dual-fermion approach leads to quantitative as well as qualitative improvement of the dynamical mean-field results, and it allows one to calculate the hysteresis in the double occupancy in 3D, taking into account nonlocal correlations.
The contributions from the non-local fluctuations to the dynamical mean field theory (DMFT) were studied using the recently proposed dual fermion approach. Straight forward cluster extensions of DMFT need the solution of a small cluster, where all the short-range correlations are fully taken into account. All the correlations beyond the cluster scope are treated in the mean-field level. In the dual fermion method, only a single impurity problem needs to be solved. Both the short and long-range correlations could be considered on equal footing in this method. The weak-coupling nature of the dual fermion ensures the validity of the finite order diagram expansion. The one and two particle Green's functions calculated from the dual fermion approach agree well with the Quantum Monte Carlo solutions, and the computation time is considerably less than with the latter method. The access of the long-range order allows us to investigate the collective behavior of the electron system, e.g. spin wave excitations.
We apply the dual fermion approach with a second-order approximation to the self-energy to the Mott transition in the two-dimensional Hubbard model. The approximation captures nonlocal dynamical short-range correlations as well as several features observed in studies using cluster dynamical mean-field theory. This includes a strong reduction of the critical interaction and inversion of the slope of the transition lines with respect to single-site dynamical mean-field theory. We show that these effects coincide with a much smaller momentum differentiation compared to cluster methods. We further discuss the role of the self-consistency condition and show that the approximation behaves as an asymptotic series at low temperature.
Disorder is ubiquitous in real materials and influences the physical properties like the conductivity to varying degrees. \nIf electron-electron interactions are strong, theoretical and numerical treatment of these systems becomes challenging. In this thesis a numerical approach is developed to address these systems, \ntreating both interactions and disorder on equal footing. \nThe approach is based on the dual fermion approach for interacting systems developed by Rubtsov et al. \nTerletska et al. applied the ideas of the dual fermion approach to disordered non-interacting systems. In this approach, the replica trick is used to integrate out the disorder in favor of an effective electron-electron interaction. \nWe extended the approach from Terletska et al. to treat disordered interacting systems. \n \nDual Fermions allow to take into account non-local fluctuations by means of a perturbative expansion around an impurity problem. The impurity reference system is determined self-consistently, analogously to the dynamical mean-field \ntheory. \nThe perturbative expansion is expected to yield good results for small and large values of interaction strength and disorder. A priori, it is not clear what to expect for intermediate values, \nbut experience shows that oftentimes good results are obtained for this region. \n \nAn advantage of the dual fermion approach is that there is no sign-problem for a single orbital model if quantum Monte Carlo is used to solve the interacting reference system. \nAdditionally, perturbation theory is usually numerically much cheaper than fully solving an interacting lattice or cluster problem. \nThus, the dual fermion approach allows to address regions of parameter space that are not accessible to lattice quantum Monte Carlo calculations or cluster extension of dynamical mean-field theory. \nCluster extensions of the dynamical mean-field theory are for example the dynamical cluster approximation or the cellular dynamical mean-field theory. \n \nThe new approach is benchmarked with respect to the Anderson-Falicov-Kimball model. The Anderson-Hubbard model is the main application. \nFor both models, the algorithm is tested in one dimension for the single particle Green function and compared to the dynamical cluster approximation to estimate the quality of the results. \nThe Anderson-Falicov-Kimball model is studied further in two dimensions and the phase diagram on the disorder-interaction plane is calculated from both the single particle Green function and the dc conductivity. \n \nFor the Anderson-Hubbard model, the antiferromagnetic phase transition, the Mott transition and the Anderson transition are investigated in three dimensions. The dynamical mean-field theory results are \nqualitatively confirmed for the most part. Quantitative corrections are in agreement with dynamical cluster approximation results, thus confirming the validity of the results. \nWe found a qualitative difference between the dual fermion approach and dynamical mean-field theory for the temperature dependence of the hysteresis of the double occupancy. The dual fermion result \nshows a decreasing lower critical interaction strength for decreasing temperature, which is in contrast with the dynamical mean-field result that shows an increase of the lower critical interaction strength. \nThis behavior happens for small temperatures that are not accessible using for example the dynamical cluster approximation, thus highlighting the usefulness of the dual fermion approach. \nWe found this behavior for all values of the disorder that we considered.