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arXiv:1310.6762 · Physical Review B

Dual-fermion approach to interacting disordered fermion systems

Shuxiang Yang, Patrick Haase, Hanna Terletska, Zi Yang Meng, Thomas Pruschke, Juana Moreno, Mark Jarrell

Published May 12, 2014• 11 citations
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Abstract

We generalize the recently introduced dual-fermion (DF) formalism for disordered fermion systems by including the effect of interactions. For an interacting disordered system the contributions to the full vertex function have to be separated into crossing-asymmetric and crossing-symmetric scattering processes, and addressed differently when constructing the DF diagrams. By applying our approach to the Anderson-Falicov-Kimball model and systematically restoring the nonlocal correlations in the DF lattice calculation, we show a significant improvement over the dynamical mean-field theory and the coherent potential approximation for both one-particle and two-particle quantities.

DOI
10.1103/physrevb.89.195116

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We generalize the recently introduced dual-fermion (DF) formalism for disordered fermion systems by including the effect of interactions. For an interacting disordered system the contributions to the full vertex function have to be separated into crossing-asymmetric and crossing-symmetric scattering processes, and addressed differently when constructing the DF diagrams. By applying our approach to the Anderson-Falicov-Kimball model and systematically restoring the nonlocal correlations in the DF lattice calculation, we show a significant improvement over the dynamical mean-field theory and the coherent potential approximation for both one-particle and two-particle quantities.
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.
Disorder is ubiquitous in real materials and influences the physical properties like the conductivity to varying degrees. If 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, treating both interactions and disorder on equal footing. The approach is based on the dual fermion approach for interacting systems developed by Rubtsov et al. Terletska 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. We extended the approach from Terletska et al. to treat disordered interacting systems. Dual 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 theory. The 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, but experience shows that oftentimes good results are obtained for this region. An 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. Additionally, perturbation theory is usually numerically much cheaper than fully solving an interacting lattice or cluster problem. Thus, 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. Cluster extensions of the dynamical mean-field theory are for example the dynamical cluster approximation or the cellular dynamical mean-field theory. The new approach is benchmarked with respect to the Anderson-Falicov-Kimball model. The Anderson-Hubbard model is the main application. For 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. The 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. For 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 qualitatively confirmed for the most part. Quantitative corrections are in agreement with dynamical cluster approximation results, thus confirming the validity of the results. We 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 shows 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. This 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. We found this behavior for all values of the disorder that we considered.
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.
I review the quantum theory of the electron moving in a random environment. First, the quantum mechanics of individual particles scattered on a random potential is discussed. The quantum-mechanical description is extended to many-body systems by using many-body Green functions. The many-body approach is used to derive the coherent-potential approximation and to show how it fits into the dynamical mean-field theory. The generating functional of the coherent-potential approximation is obtained in an analytic form from the limit to infinite dimensions of the general many-body description of non-interacting electrons in random lattices. The analytic generating functional of the mean-field description of random systems is extended to the Falicov-Kimball model with thermally equilibrated scattering lattice potential. The many-body Green functions are then used to calculate transport properties. The electrical conductivity of the coherent-potential approximation is derived from the two-particle Green function calculated in infinite spatial dimensions. Finally, a perturbation theory for the vertex corrections to the mean-field conductivity is introduced. In particular, it is shown how to make the expansion beyond the local approximations conserving.
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.
In this paper, we show how the two-particle Green function can be obtained within the framework of the dual fermion approach. This facilitates the calculation of the susceptibility in strongly correlated systems where long-ranged nonlocal correlations cannot be neglected. We formulate the Bethe--Salpeter equations for the full vertex in the particle-particle and particle-hole channels and introduce an approximation for practical calculations. The scheme is applied to the two-dimensional Hubbard model at half-filling. The spin-spin susceptibility is found to strongly increase for the wave vector $\mathbf{q}=(\ensuremath{\pi},\ensuremath{\pi})$, which indicates the antiferromagnetic instability. We find a suppression of the critical temperature compared to the mean-field result due to the incorporation of the nonlocal spin fluctuations.