Dynamical Mean-Field Theory - from Quantum Impurity Physics to Lattice Problems

Since the first investigation of the Hubbard model in the limit of infinite dimensions by Metzner and Vollhardt, dynamical mean-field theory (DMFT) has become a very powerful tool for the investigation of lattice models of correlated electrons. In DMFT the lattice model is mapped on an effective quantum impurity model in a bath which has to be determined self-consistently. This approach lead to a significant progress in our understanding of typical correlation problems such as the Mott transition; furthermore, the combination of DMFT with ab-initio methods now allows for a realistic treatment of correlated materials. The focus of these lecture notes is on the relation between quantum impurity physics and the physics of lattice models within DMFT. Issues such as the observability of impurity quantum phase transitions in the corresponding lattice models are discussed in detail.Comment: 18 pages, 5 figures, invited paper for the Proceedings of the "3rd International Summer School on Strongly Correlated Systems, Debrecen, 2004

``Linearized'' Dynamical Mean-Field Theory for the Mott-Hubbard transition

The Mott-Hubbard metal-insulator transition is studied within a simplified version of the Dynamical Mean-Field Theory (DMFT) in which the coupling between the impurity level and the conduction band is approximated by a single pole at the Fermi energy. In this approach, the DMFT equations are linearized, and the value for the critical Coulomb repulsion U_{\rm c} can be calculated analytically. For the symmetric single-band Hubbard model at zero temperature, the critical value is found to be given by 6 times the square root of the second moment of the free (U=0) density of states. This result is in good agreement with the numerical value obtained from the Projective Selfconsistent Method and recent Numerical Renormalization Group calculations for the Bethe and the hypercubic lattice in infinite dimensions. The generalization to more complicated lattices is discussed. The ``linearized DMFT'' yields plausible results for the complete geometry dependence of the critical interaction.Comment: 8 page

Magnetism and Phase Separation in the Ground State of the Hubbard Model

We discuss the ground state magnetic phase diagram of the Hubbard model off half filling within the dynamical mean-field theory. The effective single-impurity Anderson model is solved by Wilson's numerical renormalization group calculations, adapted to symmetry broken phases. We find a phase separated, antiferromagnetic state up to a critical doping for small and intermediate values of U, but could not stabilise a Neel state for large U and finite doping. At very large U, the phase diagram exhibits an island with a ferromagnetic ground state. Spectral properties in the ordered phases are discussed.Comment: 9 pages, 11 figure

Modeling molecular conduction in DNA wires: Charge transfer theories and dissipative quantum transport

Measurements of electron transfer rates as well as of charge transport characteristics in DNA produced a number of seemingly contradictory results, ranging from insulating behaviour to the suggestion that DNA is an efficient medium for charge transport. Among other factors, environmental effects appear to play a crucial role in determining the effectivity of charge propagation along the double helix. This chapter gives an overview over charge transfer theories and their implication for addressing the interaction of a molecular conductor with a dissipative environment. Further, we focus on possible applications of these approaches for charge transport through DNA-based molecular wires

Quantum Critical Points in Quantum Impurity Systems

The numerical renormalization group method is used to investigate zero temperature phase transitions in quantum impurity systems, in particular in the soft-gap Anderson model, where an impurity couples to a non-trivial fermionic bath. In this case, zero temperature phase transitions occur between two different phases whose fixed points can be built up of non-interacting single-particle states. However, the quantum critical point cannot be described by non-interacting fermionic or bosonic excitations.Comment: 2 pages, 3 figures, submitted to SCES'0

Numerical Renormalization Group for Impurity Quantum Phase Transitions: Structure of Critical Fixed Points

The numerical renormalization group method is used to investigate zero temperature phase transitions in quantum impurity systems, in particular in the particle-hole symmetric soft-gap Anderson model. The model displays two stable phases whose fixed points can be built up of non-interacting single-particle states. In contrast, the quantum phase transitions turn out to be described by interacting fixed points, and their excitations cannot be described in terms of free particles. We show that the structure of the many-body spectrum of these critical fixed points can be understood using renormalized perturbation theory close to certain values of the bath exponents which play the role of critical dimensions. Contact is made with perturbative renormalization group calculations for the soft-gap Anderson and Kondo models. A complete description of the quantum critical many-particle spectra is achieved using suitable marginal operators; technically this can be understood as epsilon-expansion for full many-body spectra.Comment: 14 pages, 12 figure

Anderson impurity in a correlated conduction band

We investigate the physics of a magnetic impurity with spin 1/2 in a correlated metallic host. Describing the band by a Hubbard Hamiltonian, the problem is analyzed using dynamical mean-field-theory in combination with Wilson's nonperturbative numerical renormalization group. We present results for the single-particle density of states and the dynamical spin susceptibility at zero temperature. New spectral features (side peaks) are found which should be observable experimentally. In addition, we find a general enhancement of the Kondo scale due to correlations. Nevertheless, in the metallic phase, the Kondo scale always vanishes exponentially in the limit of small hybridization.Comment: Final version, 4 pages RevTeX, 8 eps figures include

Phase diagram of the frustrated Hubbard model

The Mott-Hubbard metal-insulator transition in the paramagnetic phase of the one-band Hubbard model has long been used to describe similar features in real materials like V$_2$O$_3$. Here we show that this transition is hidden inside a rather robust antiferromagnetic insulator even in the presence of comparatively strong magnetic frustration. This result raises the question of the relevance of the Mott-Hubbard metal-insulator transition for the generic phase diagram of the one-band Hubbard model.Comment: 4 pages, 6 figure

On X-ray-singularities in the f-electron spectral function of the Falicov-Kimball model

The f-electron spectral function of the Falicov-Kimball model is calculated within the dynamical mean-field theory using the numerical renormalization group method as the impurity solver. Both the Bethe lattice and the hypercubic lattice are considered at half filling. For small U we obtain a single-peaked f-electron spectral function, which --for zero temperature-- exhibits an algebraic (X-ray) singularity ($|\omega|^{-\alpha}$) for $\omega \to 0$. The characteristic exponent $\alpha$ depends on the Coulomb (Hubbard) correlation U. This X-ray singularity cannot be observed when using alternative (Keldysh-based) many-body approaches. With increasing U, $\alpha$ decreases and vanishes for sufficiently large U when the f-electron spectral function develops a gap and a two-peak structure (metal-insulator transition).Comment: 8 pages, 8 figures, revte

Numerical renormalization group study of the symmetric Anderson-Holstein model: phonon and electron spectral functions

We study the symmetric Anderson-Holstein (AH) model at zero temperature with Wilson's numerical renormalization group (NRG) technique to study the interplay between the electron-electron and electron-phonon interactions. An improved method for calculating the phonon propagator using the NRG technique is presented, which turns out to be more accurate and reliable than the previous works in that it calculates the phonon renormalization explicitly and satisfies the boson sum rule better. The method is applied to calculate the renormalized phonon propagators along with the electron propagators as the onsite Coulomb repulsion $U$ and electron-phonon coupling constant $g$ are varied. As $g$ is increased, the phonon mode is successively renormalized, and for $g \gtrsim g_{co}$ crosses over to the regime where the mode splits into two components, one of which approaches back to the bare frequency and the other develops into a soft mode. The initial renormalization of the phonon mode, as $g$ is increased from 0, depends on $U$ and the hybridization $\Delta$; it gets softened (hardened) for $U \gtrsim (\lesssim) U_s (\Delta)$. Correlated with the emergence of the soft mode is the central peak of the electron spectral function severely suppressed. These NRG calculations will be compared with the standard Green's function results for the weak coupling regime to understand the phonon renormalization and soft mode.Comment: 18 pages, 4 figures. Submitted to Phys. Rev.