Philipp Werner

Hybridization expansion impurity solver: General formulation and application to Kondo lattice and two-orbital models

A recently developed continuous time solver based on an expansion in hybridization about an exactly solved local limit is reformulated in a manner appropriate for general classes of quantum impurity models including spin exchange and pair hopping terms. The utility of the approach is demonstrated via applications to the dynamical mean field theory of the Kondo lattice and two-orbital models. The algorithm can handle low temperatures and strong couplings without encountering a sign problem.

Continuous-time auxiliary-field Monte Carlo for quantum impurity models

We present a continuous-time Monte Carlo method for quantum impurity models, which combines a weak-coupling expansion with an auxiliary-field decomposition. The method is considerably more efficient than Hirsch-Fye and free of time discretization errors, and is particularly useful as impurity solver in large cluster dynamical mean-field theory (DMFT) calculations.

High-spin to low-spin and orbital polarization transitions in multiorbital Mott systems.

We study the interplay of crystal field splitting and Hund coupling in a two-orbital model which captures the essential physics of systems with two electrons or holes in the e(g) shell. We use single site dynamical mean field theory with a recently developed impurity solver, which is able to access strong couplings and low temperatures. The fillings of the orbitals and the location of phase boundaries are computed as a function of Coulomb repulsion, exchange coupling, and crystal field splitting. We find that the Hund coupling can drive the system into a novel Mott insulating phase with vanishing orbital susceptibility. Away from half-filling, the crystal field splitting can induce an orbital selective Mott state.

Efficient dynamical mean field simulation of the holstein-hubbard model

We present a method for solving impurity models with electron-phonon coupling, which treats the phonons efficiently and without approximations. The algorithm is applied to the Holstein-Hubbard model in the dynamical mean field approximation, where it allows access to strong interactions, very low temperatures, and arbitrary fillings. We show that a renormalized Migdal-Eliashberg theory provides a reasonable description of the phonon contribution to the electronic self-energy in strongly doped systems, but fails if the quasiparticle energy becomes of order of the phonon frequency.

Spin freezing transition and non-Fermi-liquid self-energy in a three-orbital model.

A single-site dynamical mean-field study of a three band model with the rotationally invariant interactions appropriate to the t_(2g) levels of a transition metal oxide reveals a quantum phase transition between a paramagnetic metallic phase and an incoherent metallic phase with frozen moments. The Mott transitions occurring at electron densities n=2, 3 per site take place inside the frozen moment phase. The critical line separating the two phases is characterized by a self-energy with the frequency dependence Sigma(omega) approximately sqrt[omega] and a broad quantum critical regime. The findings are discussed in the context of the power law observed in the optical conductivity of SrRuO3.

Transient dynamics of the Anderson impurity model out of equilibrium

We discuss the transient effects in the Anderson impurity model that occur when two fermionic continua with finite bandwidths are instantaneously coupled to a central level. We present results for the analytically solvable noninteracting resonant-level system first and then consistently extend them to the interacting case using the conventional perturbation theory and recently developed nonequilibrium Monte Carlo simulation schemes. The main goal is to gain an understanding of the full time-dependent nonlinear current-voltage characteristics and the population probability of the central level. We find that, contrary to the steady state, the transient dynamics of the system depends sensitively on the bandwidth of the electrode material.

Universal conductance of nanowires near the superconductor-metal quantum transition

We consider wires near a zero temperature transition between superconducting and metallic states. The critical theory obeys hyperscaling, which leads to a universal frequency, temperature, and length dependence of the conductance; quantum and thermal phase slips are contained within this critical theory. Normal, superconducting, and mixed (SN) leads on the wire determine distinct universality classes. For the SN case, wires near the critical point have a universal dc conductance which is independent of the length of the wire at low temperatures.

Continuous-Time Quantum Monte Carlo Method for the Coqblin–Schrieffer Model

An impurity solver based on a continuous-time quantum Monte Carlo method is developed for the Coqblin–Schrieffer model. The Monte Carlo simulation does not encounter a sign problem for antiferromagnetic interactions, and accurately reproduces the Kondo effect. Our algorithm can deal with an arbitrary number N of local degrees of freedom, becomes more efficient for larger values of N , and is hence suitable for models with orbital degeneracy. The dynamical susceptibility and the impurity t -matrix are derived with the aid of the Pade approximation for various values of N , and good agreement is found with other methods and available exact results. We point out that the Korringa–Shiba relation needs correction for a finite value of the exchange interaction.

Performance analysis of continuous-time solvers for quantum impurity models

Impurity solvers play an essential role in the numerical investigation of strongly correlated electrons systems within the dynamical mean field approximation. Recently, a new class of continuous-time solvers has been developed, based on a diagrammatic expansion of the partition function in either the interactions or the impurity-bath hybridization. We investigate the performance of these two complementary approaches and compare them to the well-established Hirsch-Fye method. The results show that the continuous-time methods, and in particular the version which expands in the hybridization, provide substantial gains in computational efficiency.

Local order and the gapped phase of the Hubbard model: A plaquette dynamical mean-field investigation

The four-site DCA method of including intersite correlations in the dynamical mean-field theory is used to investigate the metal-insulator transition in the Hubbard model. At half-filling a gap-opening transition is found to occur as the interaction strength is increased beyond a critical value. The gapped behavior found in the 4-site DCA approximation is shown to be associated with the onset of strong antiferromagnetic and singlet correlations and the transition is found to be potential energy driven. It is thus more accurately described as a Slater phenomenon (induced by strong short-range order) than as a Mott phenomenon. Doping the gapped phase leads to a non–Fermi-liquid state with a Fermi surface only in the nodal regions and a pseudogap in the antinodal regions at lower dopings x0.15 and to a Fermi-liquid phase at higher dopings.