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arXiv:1408.2150 · Physical Review B

Beyond extended dynamical mean-field theory: Dual boson approach to the two-dimensional extended Hubbard model

Erik G. C. P. van Loon, Alexander I. Lichtenstein, Mikhail I. Katsnelson, Olivier Parcollet, Hartmut Hafermann

Published Dec 22, 2014• 105 citations
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Abstract

The dual boson method provides a systemic way to do diagrammatic expansion on top of extended dynamical mean-field theory (EDMFT) and can be very useful for the computational research on many strongly correlated systems. The authors present the first application of the method and give a very detail description for both its analytical basis and its numeral realization.

DOI
10.1103/physrevb.90.235135

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The dual boson method provides a systemic way to do diagrammatic expansion on top of extended dynamical mean-field theory (EDMFT) and can be very useful for the computational research on many strongly correlated systems. The authors present the first application of the method and give a very detail description for both its analytical basis and its numeral realization.
Extended dynamical mean-field theory (EDMFT) is insufficient to describe non-local effects in strongly correlated systems, since corrections to the mean-field solution are generally large. We present an efficient scheme for the construction of diagrammatic extensions of EDMFT that avoids usual double counting problem by using an exact change of variables (the dual boson formalism) to distinguish the correlations included in the mean-field solution and those beyond. With a computational efficiency comparable to EDMFT+GW approach, our scheme significantly improves on the charge order transition phase boundary in the extended Hubbard model.
Extended dynamical mean-field theory (EDMFT) is insufficient to describe nonlocal effects in strongly correlated systems, since corrections to the mean-field solution are generally large. We present an efficient scheme for the construction of diagrammatic extensions of EDMFT that avoids the usual double-counting problem by using an exact change of variables (the Dual Boson formalism) to distinguish the correlations included in the dynamical mean-field solution and those beyond. With a computational efficiency comparable to the EDMFT+GW\mathrm{EDMFT}+\mathrm{GW}EDMFT+GW approach, our scheme significantly improves on the charge order transition phase boundary in the extended Hubbard model.
In this work we introduce the dual boson diagrammatic Monte Carlo technique for strongly interacting electronic systems. This method combines the strength of dynamical mean-filed theory for nonperturbative description of local correlations with the systematic account of nonlocal corrections in the dual boson theory by the diagrammatic Monte Carlo approach. It allows us to get a numerically exact solution of the dual boson theory at the two-particle local vertex level for the extended Hubbard model. We show that it can be efficiently applied to description of single-particle observables in a wide range of interaction strengths. We compare our exact results for the self-energy with the ladder dual boson approach and determine a physical regime, where the description of collective electronic effects requires more accurate consideration beyond the ladder approximation. Additionally, we find that the order-by-order analysis of the perturbative diagrammatic series for the single-particle Green's function allows to estimate the transition point to the charge density wave phase.
We discuss the phase diagram of the extended Hubbard model with both attractive and repulsive local and nonlocal interactions. The extended dynamical mean-field theory (EDMFT) and the dual boson method (DB) are compared. The latter contains additional nonlocal correlation effects that are not incorporated in EDMFT. We find that EDMFT and DB give almost identical results in the attractive V regime, where phase separation occurs. This is quite a difference with the previously studied repulsive V regime, where EDMFT and DB give very different phase boundaries for the checkerboard order phase, especially at small U .
An overarching question in strongly correlated electron systems is how the landscape of quantum phases emerges from electron correlations. The method of extended dynamical mean field theory (EDMFT) has been developed for clean lattice models of the correlated electrons. For such models, not only onsite Hubbard-like interactions are important, but so are intersite interactions. Importantly, the EDMFT method treats the interplay between the onsite and intersite interactions dynamically. It was initially formulated for models of the two-band Anderson-lattice type with intersite interactions, as well as for the one-band Hubbard type with intersite Heisenberg-like terms that are often called Hubbard-Heisenberg models. In the case of Kondo lattice models, the EDMFT method incorporates a dynamical competition between the local Kondo and intersite Ruderman-Kittel-Kasuya-Yosida (RKKY) interactions. In these models, the EDMFT-based analyses led to the notion of Kondo destruction, which has played a central role in the understanding of quantum critical heavy fermion metals. In this article, we summarize the EDMFT method, and survey its applications, particularly for Kondo/Anderson lattice models. We also discuss the prospect for further developing the EDMFT method, as well as for applying it to address the correlation physics in a variety of new settings. Among the latter are the orbital-selective Mott physics that arises both in iron-based superconductors and in frustrated bulk systems with topological flat bands.
The dual fermion approach provides a formally exact prescription for calculating properties of a correlated electron system in terms of a diagrammatic expansion around dynamical mean-field theory (DMFT). Most practical implementations, however, neglect higher-order interaction vertices beyond two-particle scattering in the dual effective action and further truncate the diagrammatic expansion in the two-particle scattering vertex to a leading-order or ladder-type approximation. In this work, we compute the dual fermion expansion for the two-dimensional Hubbard model including all diagram topologies with two-particle interactions to high orders by means of a stochastic diagrammatic Monte Carlo algorithm. We benchmark the obtained self-energy against numerically exact diagrammatic determinant Monte Carlo simulations to systematically assess convergence of the dual fermion series and the validity of these approximations. We observe that, from high temperatures down to the vicinity of the DMFT N\'eel transition, the dual fermion series converges very quickly to the exact solution in the whole range of Hubbard interactions considered ($4\ensuremath{\le}U/t\ensuremath{\le}12$), implying that contributions from higher-order vertices are small. As the temperature is lowered further, we observe slower series convergence, convergence to incorrect solutions, and ultimately divergence. This happens in a regime where magnetic correlations become significant. We find, however, that the self-consistent particle-hole ladder approximation yields reasonable and often even highly accurate results in this regime.