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.
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.
We formulate a bosonic dynamical mean-field theory (B-DMFT) which provides a comprehensive, thermodynamically consistent framework for the theoretical investigation of correlated lattice bosons. The B-DMFT is applicable for arbitrary values of the coupling parameters and temperature and becomes exact in the limit of high spatial dimensions d or coordination number Z of the lattice. In contrast to its fermionic counterpart, the construction of the B-DMFT requires different scalings of the hopping amplitudes with Z depending on whether the bosons are in their normal state or in the Bose-Einstein condensate (BEC). A detailed discussion of how this conceptual problem can be overcome by performing the scaling in the action rather than in the Hamiltonian itself is presented. The B-DMFT treats normal and condensed bosons on equal footing and thus includes the effects caused by their dynamic coupling. It reproduces all previously investigated limits in parameter space, such as the Beliaev-Popov and Hartree-Fock-Bogoliubov approximations, and generalizes the existing mean-field theories of interacting bosons. The self-consistency equations of the B-DMFT are those of a bosonic single-impurity coupled to two reservoirs corresponding to bosons in the condensate and in the normal state, respectively. We employ the B-DMFT to solve a model of itinerant and localized, interacting bosons analytically. The local correlations are found to enhance the condensate density and the BEC transition temperature TBEC. This effect may be used experimentally to increase TBEC of bosonic atoms in optical lattices.
Think globally, act locally. Summary Dynamical mean-field theory is designed to treat systems with local effective interactions that are strong compared with the independent-particle terms that lead to delocalized band-like states. Interactions are taken into account by a many-body calculation for an auxiliary system, a site embedded in a dynamical mean field, that is chosen to best represent the coupling to the rest of the crystal. The methods are constructed to be exact in three limits: interacting electrons on isolated sites, a lattice with no interactions, and the limit of infinite dimensions d → ∞ where mean-field theory is exact. This chapter is devoted to the general formulation, the single-site approximation where the calculation of the self-energy is mapped onto a self-consistent quantum impurity problem, and instructive examples for the Hubbard model on a d → ∞ Bethe lattice. Further developments and applications are the topics of Chs. 17–21. One of the most rewarding features of condensed matter theory is the ability to address difficult problems from different points of view. The preceding Chs. 9–15 present an approach based on perturbation expansions in the Coulomb interaction. In particular, the GW approximation for the self-energy has proven to be extremely successful in describing electronic spectra of many materials, as described in Ch. 13. The methods can be applied to the ordered states of materials with d and f states, for example, ferromagnetic Ni and anti-ferromagnetic NiO, as described in Secs. 13.4 and 20.7. However, the GW and related approximations have difficulties in treating cases with degenerate or nearly degenerate states and low-energy excitations. Present-day methods do not describe phenomena like the fluctuations of local moments in a ferromagnetic material above the Curie temperature or the insulating character of NiO in the paramagnetic phase; more generally, they have difficulty describing strong correlation. The topic of this chapter and Chs. 17–21 is dynamical mean-field theory, which is also a Green's function method in which the key quantity is the self-energy. However, it is designed to treat strong interactions for electrons in localized atomic-like states, such as the d and f states in transition metals, lanthanide and actinide elements and compounds.
In strongly correlated materials, quantum fluctuations taking place at the level of atomic sites play a central role. These local processes are captured nonperturbatively in dynamical mean field theory (DMFT). Nonlocal mechanisms, however, are also suspected to be essential for the proper description of some of these materials, including the well-known high-temperature cuprate superconductors and the more exotic systems of atoms adsorbed on semiconducting surfaces.In this thesis, the effect of nonlocal, potentially long-range fluctuations beyond the DMFT framework is investigated from two angles.First, long-ranged interactions in adatom systems, computed from first principles within the constrained random-phase approximation (cRPA), are treated within the extended DMFT (EDMFT) framework and its combination with the diagrammatic GW method (GW +EDMFT). They are shown to explain some material trends observed in these compounds. In addition, thanks to the spatial and temporal information delivered by GW+EDMFT, they solve existing puzzles raised by different experimental conclusions drawn from different probes.Second, a new approach to the Hubbard model including nonlocal correlation effects is proposed. Formally based on the local expansion of the triply-irreducible functional, this approach, dubbed TRILEX, approximates the renormalized three-leg electron-boson vertex by a local but frequency-dependent vertex computed from an impurity model with retarded density-density and spin-spin interactions. This local vertex is used to construct frequency- and momentum-dependent self-energies capturing nonlocal correlation effects. By construction, this method reconciles two theoretical pictures of cuprate superconductors, namely the spin fluctuation theory at weak interaction strengths and the doped-Mott-insulator picture at strong coupling.This novel approach is applied to the single-band Hubbard model. It is shown to reduce to DMFT at strong coupling and high temperatures, and to fluctuation-exchange theories at weak coupling, while substantial deviations from both limits are observed at intermediate coupling. There, upon doping, antiferromagnetic spin fluctuations are observed to lead to a momentum-differentiated spectral intensity on the Fermi surface, which is reminiscent of the formation of Fermi arcs in photoemission measurements on cuprate superconductors.These two methodological developments are intrinsically linked to algorithmic aspects which are reviewed in the last part of this work. In particular, an open-source library dedicated to massively parallel computations in the field of quantum many-body physics, TRIQS, is presented, with a focus on error estimation through the binning and jackknife methods. The hybridization-expansion continuous-time quantum Monte-Carlo algorithm in the segment picture -- central to the TRILEX method -- and its state-of-the-art implementation are explained. Finally, as a further illustration, a new lightweight method relying on this algorithm and designed for realistic systems, the combined screened-exchange and dynamical DMFT method (SEx+DDMFT), is presented together with an application to the BaCo2As2 compound.
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.
Dynamical mean-field theory (DMFT) provides an optimal local approximation for correlated lattice systems by mapping the lattice onto a self-consistent effective impurity model. To account for the missing long-range correlations, we propose a novel extended approach, which we term fluctuating dynamical mean-field theory (fDMFT). It incorporates collective fluctuations of auxiliary impurity models across different sites via functional integration. Technically, this method involves obtaining a family of DMFT solutions on a grid for a self-consistent auxiliary classical field applied to the lattice. While the result can, in principle, be improved diagrammatically, we find that the minimal version of the theory already yields accurate results, with lowest-order diagrammatic corrections offering only minor improvements. This consistent framework, based on our fluctuating local field concept, demonstrates superior performance for the nearly half-filled Hubbard model compared to other known diagrammatic extensions of DMFT.
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.