Wolfgang von der Linden

Quantum Monte Carlo and variational approaches to the Holstein model

Based on the canonical Lang-Firsov transformation of the Hamiltonian we develop a very efficient quantum Monte Carlo algorithm for the Holstein model with one electron. Separation of the fermionic degrees of freedom by a reweighting of the probability distribution leads to a dramatic reduction in computational effort. A principal component representation of the phonon degrees of freedom allows to sample completely uncorrelated phonon configurations. The combination of these elements enables us to perform efficient simulations for a wide range of temperature, phonon frequency, and electron-phonon coupling on clusters large enough to avoid finite-size effects. The algorithm is tested in one dimension and the data are compared with exact-diagonalization results and with existing work. Moreover, the ideas presented here can also be applied to the many-electron case. In the one-electron case considered here, the physics of the Holstein model can be described by a simple variational approach.

Low-temperature Lanczos method for strongly correlated systems

We present a modified finite-temperature Lanczos method for the evaluation of dynamical and static quantities of strongly correlated electron systems that complements the finite-temperature method introduced by Jaklic andPrelovsek for low temperatures. Together they allow accurate calculations at any temperature with moderate effort. As an example we calculate the static spin-correlation function and the regular part of the optical conductivity σ r e g (ω) of the one-dimensional Hubbard model at half filling and show in detail the connection between the ground-state and finite-temperature method. By using cluster perturbation theory, the finite-temperature spectral function is extended to the infinite system, clearly exhibiting the effects of spin-charge separation.

Single-particle spectral function of the Holstein-Hubbard bipolaron

The one-electron spectral function of the Holstein-Hubbard bipolaron in one dimension is studied using cluster perturbation theory together with the Lanczos method. In contrast to other approaches, this allows one to calculate the spectrum at continuous wave vectors and thereby to investigate the dispersion and the spectral weight of quasiparticle features. The formation of polarons and bipolarons, and their manifestation in the spectral properties of the system, is studied for the cases of intermediate and large phonon frequencies, with and without Coulomb repulsion. A good agreement is found with the most accurate calculations of the bipolaron band dispersion available. Pronounced deviations of the bipolaron band structure from a simple tightbinding band are observed, which can be attributed to next-nearest-neighbor hopping processes.

Temperature and quantum phonon effects on Holstein-Hubbard bipolarons

The one-dimensional Holstein-Hubbard model with two electrons of opposite spin is studied using an extension of a recently developed quantum Monte Carlo method, and a very simple yet rewarding variational approach, both based on a canonically transformed Hamiltonian. The quantum Monte Carlo method yields very accurate results in the regime of small but finite phonon frequencies, characteristic of many strongly correlated materials such as, e.g., the cuprates and the manganites. The influence of electron-electron repulsion, phonon frequency and temperature on the bipolaron state is investigated. Thermal dissociation of the intersite bipolaron is observed at high temperatures, and its relation to an existing theory of the manganites is discussed.

Auxiliary master equation approach within matrix product states: Spectral properties of the nonequilibrium Anderson impurity model.

The non-equilibrium Anderson impurity model is solved to an unprecedented accuracy to obtain its spectral properties in the steady state using a recently developed approach.

Nonequilibrium Dynamical Mean-Field Theory: An Auxiliary Quantum Master Equation Approach

We introduce a versatile method to compute electronic steady-state properties of strongly correlated extended quantum systems out of equilibrium. The approach is based on dynamical mean-field theory (DMFT), in which the original system is mapped onto an auxiliary nonequilibrium impurity problem imbedded in a Markovian environment. The steady-state Greens function of the auxiliary system is solved by full diagonalization of the corresponding Lindblad equation. The approach can be regarded as the nontrivial extension of the exact-diagonalization-based DMFT to the nonequilibrium case. As a first application, we consider an interacting Hubbard layer attached to two metallic leads and present results for the steady-state current and the nonequilibrium density of states.

Quantum phase transition and excitations of the Tavis-Cummings lattice model

The enormous progress in controlling quantum optical and atomic systems has prompted ideas for new experimental realizations of strongly correlated many-body systems operating with light. These systems consist of photons confined in optical cavities, which interact strongly with atoms or atomiclike structures. Due to the interaction between the two particle species optical nonlinearities appear, leading to a quantum phase transition from Mott to superfluid phase. Here, we address the Tavis-Cummings lattice model, which describes light-matter systems containing multiple atomiclike structures in each cavity. In particular, we investigate the phase boundary delimiting Mott from superfluid phase and the elementary excitations of the two-dimensional Tavis-Cummings lattice model in dependence of the number of atomiclike structures per cavity. In order to obtain the results we employ the variational cluster approach. We evaluate spectral functions and densities of states of both particle species, which allows us to characterize the fundamental excitations of light-matter systems. These excitations are termed polaritons and are superpositions of photons and atomic excitations. We introduce polariton quasiparticles as appropriate linear combinations of both particle species and analyze the weights of their constituents. Our results demonstrate the dependence of the quantum phase transition and the elementary excitations on the number of atomiclike structures per cavity and provide thus valuable insight into the physics of light-matter systems.

Spectral function of electron-phonon models by cluster perturbation theory

Cluster perturbation theory in combination with the Lanczos method is used to compute the one-electron spectral function of the Holstein polaron in one and two dimensions. It is shown that the method allows reliable calculations using relatively small clusters, and at the same time significantly reduces finite-size effects. Results are compared with exact data and the relation to existing work is discussed. We also use a strong-coupling perturbation theory\char22{}equivalent to the Hubbard I approximation\char22{}to calculate the spectral function of the quarter-filled Holstein model of spinless fermions, starting from the exact atomic-limit Green function. The results agree well with previous calculations within the many-body coherent potential approximation.

Characterization of Mott-insulating and superfluid phases in the one-dimensional Bose-Hubbard model

We use strong-coupling perturbation theory, the variational cluster approach (VCA), and the dynamical density-matrix renormalization group (DDMRG) method to investigate static and dynamical properties of the one-dimensional Bose--Hubbard model in both the Mott-insulating and superfluid phases. From the von Neumann entanglement entropy we determine the central charge and the transition points for the first two Mott lobes. Our DMRG results for the ground-state energy, momentum distribution function, boson correlation function decay, Mott gap, and single particle-spectral function are reproduced very well by the strong-coupling expansion to fifth order, and by VCA with clusters up to 12 sites as long as the ratio between the hopping amplitude and on-site repulsion, t/U, is smaller than 0.15 and 0.25, respectively. In addition, in the superfluid phase VCA captures well the ground-state energy and the sound velocity of the linear phonon modes. This comparison provides an authoritative estimate for the range of applicability of these methods. In strong-coupling theory for the Mott phase, the dynamical structure factor is obtained from the solution of an effective single-particle problem with an attractive potential. The resulting resonances show up as double-peak structure close to the Brillouin zone boundary. These high-energy features also appear in the superfluid phase which is characterized by a pronounced phonon mode at small momenta and energies, as predicted by Bogoliubov and field theory. In one dimension, there are no traces of an amplitude mode in the dynamical single-particle and two-particle correlation functions.

Magnetic polarons in the one-dimensional ferromagnetic Kondo model

The ferromagnetic Kondo model with classical corespins is studied via unbiased Monte-Carlo simulations. We show that with realistic parameters for the manganites and at low temperatures, the double-exchange mechanism does not lead to phase separation in one-dimensional chains but rather stabilizes individual ferromagnetic polarons. Within the ferromagnetic polaron picture, the pseudogap in the one-particle spectral function A_k(\omega) can easily be explained. Ferromagnetic polarons also clear up a seeming failure of the double-exchange mechanism in explaining the comparable bandwidths in the ferromagnetic and paramagnetic phase. For our analysis, we extend a simplified model, the finite temperature uniform hopping approach (UHA), to include polarons. It can easily be evaluated numerically and provides a simple quantitative understanding of the physical features of the ferromagnetic Kondo model.