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Condensed Matter Physics

APPROXIMATE ANALYTICAL DYNAMICAL MEAN-FIELD APPROACH TO STRONGLY CORRELATED ELECTRON SYSTEMS

Stasyuk

Published Jan 1, 2000• 9 citations
Publisher

Abstract

An approximate analytical scheme of the dynamical mean-field theory (DMFT), that is used for electron systems with Hubbard correlations and is exact in the limit of the infinite dimensionality of a space, is developed.The effective single-site problem arising in the framework of this method is formulated in terms of the auxiliary Fermi-field.The irreducible Green's function technique with the projecting on the Hubbard basis of Fermi-operators is used for its solution.A system of DMFT equations is obtained in the approximation which is a generalization of the Hubbard-III approximation and combines it with a self-consistent renormalization of the local electron levels.It is shown that the proposed approach includes as simple specific cases a number of known approximations (Hubbard-III, AA, MAA, . . . ) based on the assumption of the single-site structure of the electron selfenergy.

DOI
10.5488/cmp.3.2.437

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An approximate analytical scheme of the dynamical mean-field theory (DMFT), that is used for electron systems with Hubbard correlations and is exact in the limit of the infinite dimensionality of a space, is developed.The effective single-site problem arising in the framework of this method is formulated in terms of the auxiliary Fermi-field.The irreducible Green's function technique with the projecting on the Hubbard basis of Fermi-operators is used for its solution.A system of DMFT equations is obtained in the approximation which is a generalization of the Hubbard-III approximation and combines it with a self-consistent renormalization of the local electron levels.It is shown that the proposed approach includes as simple specific cases a number of known approximations (Hubbard-III, AA, MAA, . . . ) based on the assumption of the single-site structure of the electron selfenergy.
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 the paper a new analytic approach to the solution of the effective single-site problem in the dynamical mean field theory is developed.The approach is based on the method of the Kadanoff-Baym generating functional in the form developed by Izyumov et al.It makes it possible to obtain a closed equation in functional derivatives for the irreducible part of the single-site particle Green's function; the solution is constructed iteratively.As an application of the proposed approach the asymmetric Hubbard model (AHM) is considered.The inverse irreducible part Ξ -1 σ of the single-site Green's function is constructed in the linear approximation with respect to the coherent potential Jσ.Basing on the obtained result, the Green's function of itinerant particles in the Falicov-Kimball limit of AHM is considered, and the decoupling schemes in the equations of motion approach (GH3 approximation, decoupling by Jeschke and Kotliar) are analysed.
We present a time-domain iteration scheme for solving the Dynamical Mean-Field Theory (DMFT) self-consistent equations using retarded Green's functions in real time. Unlike conventional DMFT approaches that operate in imaginary time or frequency space, our scheme operates directly with real-time quantities. This makes it particularly suitable for near-term quantum computing hardware with limited Hilbert spaces, where real-time propagation can be efficiently implemented via Trotterization or variational quantum algorithms. We map the effective impurity problem to a finite one-dimensional chain with a small number of bath sites, solved via exact diagonalization as a proof-of-concept. The hybridization function is iteratively updated through time-domain fitting until self-consistency. We demonstrate stable convergence across a wide range of interaction strengths for the half-filled Hubbard model on a Bethe lattice, successfully capturing the metal-to-insulator transition. Despite using limited time resolution and a minimal bath discretization, the spectral functions clearly exhibit the emergence of Hubbard bands and the suppression of spectral weight at the Fermi level as interaction strength increases. This overcomes major limitations of two-site DMFT approximations by delivering detailed spectral features while preserving efficiency and compatibility with quantum computing platforms through real-time dynamics.
In this chapter, we present a bird’s-eye view of dynamical mean field theory (DMFT) and its extensions to highly correlated systems. We first demonstrate the elementary introduction to DMFT on a single site with detailed derivations and then a solution of the simple interacting models: the Hubbard model and the Falicov–Kimball model on infinite dimensional Bethe lattice using DMFT. Thereafter, we focus on two kinds of non-local extensions of single-site DMFT - (a) cluster dynamical mean field theory (CDMFT) on real space and (b) dynamical cluster approximation (DCA) on momentum space. Finally, we conclude the chapter with the application of DMFT combining with density functional theory (DFT) in the real-material systems (LDA+DMFT).
A technique allowing for a perturbative treatment of nonlocal corrections to the single-site dynamical mean-field theory (DMFT) in finite dimensions is developed. It is based on the observation that in the case of strong electron correlation the one-electron Green's function is strongly spatially damped so that its intersite matrix elements may be considered as small perturbations. Because the non-local corrections are at least quadratic in these matrix elements, DMFT in such cases may be a very accurate approximation in dimensions d = 1-3. This observation provides a rigorous justification for the application of DMFT to physical systems. Furthermore, the technique allows for a systematic evaluation of the nonlocal corrections. This is illustrated with the calculation of the magnetic short range order parameter for nearest neighbor spins in the half filled Hubbard model on the square lattice in its insulating phase which exhibits an excellent agreement with the results of a recent cluster approach.As a second example we study the lowest order correction to the DMFT self-energy and its influence on the local density of states.
The previous chapter is devoted to the formulation of DMFT and applications that are exact in the limit of infinite dimensions; however, in finite dimensions this is only a single-site approximation. The present chapter is devoted to clusters and other methods to treat correlation between sites. The equations are derived in a unified way, applicable to a single site or a cluster. For a cluster with more than one site there are various ways to choose the boundary conditions and the embedding procedure, and special care must be taken to satisfy causality and translation invariance. A few selected applications illustrate different techniques and results for Hubbard-type models. The essential features of DMFT are brought out in the previous chapter in the simplest form: the single-site approximation in which correlation between sites can be neglected. In this case the self-energy due to interactions can be calculated using an auxiliary system of a single site embedded in an effective medium that represents the surrounding crystal. The resulting many-body problem is equivalent to an Anderson impurity model that must be solved self-consistently. The results are exact for infinite dimensions d → ∞; however, in any finite dimension, i.e., real systems, this is just a mean-field approximation analogous to the Weiss mean field in magnetic systems or the CPA for disordered alloys. There are, however, many important properties and phenomena that require us to go beyond mean-field approximations. For example, basic questions concerning the nature of a metal–insulator transition can be established only by quantitative assessment of the correlations between different sites. Is a single site sufficient (the central idea in the arguments by Mott discussed in Sec. 3.2) or is correlation between sites (for example, an ordered antiferromagnetic state) essential for interactions to lead to an insulating state? A complete theory must establish the range of correlation needed to understand the mechanisms and to make quantitative calculations. A striking example that requires a k -dependent self-energy is the opening of a “pseudogap” in only part of the Brillouin zone in a high-temperature superconductor, as illustrated in Fig. 2.16. This chapter is devoted to methods that go beyond the single-site approximation to take into account interactions and correlations between electrons on sites.