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Philipp Werner

Publications and source records attributed to Philipp Werner.

At least 253 records · Page 14Linked to original sources
arXiv2012

Screening and Non-local Correlations in the Extended Hubbard Model from Self-Consistent Combined GW and Dynamical Mean Field Theory

We describe a recent implementation of the combined GW and dynamical mean field (DMFT) method "GW+DMFT" for the two-dimensional Hubbard model with on-site and nearest-neighbor repulsion. We clarify the relation of the GW+DMFT scheme to alternative approaches in the literature, and discuss the corresponding approximations to the free energy functional of the model. Furthermore, we describe a numerically exact technique for the self-consistent solution of the GW+DMFT equations, namely the hybridization expansion continuous-time algorithm for solving the dynamical impurity model that arises within the GW+DMFT scheme. We compute the low-temperature phase diagram of the extended Hubbard model, addressing the metal-insulator transition at small intersite interactions and the transition to a charge-ordered state for stronger intersite repulsions. Within the GW+DMFT framework, as in extended DMFT, the intersite repulsion translates into a frequency-dependence of the local effective interaction. We analyze this dependence by extracting a charateristic plasma frequency and show how it affects the local spectral function.

cond-mat.str-el↗
arXiv2012

Nonthermal symmetry broken states in the strongly interacting Hubbard model

We study the time evolution of the antiferromagnetic order parameter after interaction quenches in the Hubbard model. Using the nonequilibrium dynamical mean field formalism, we show that the system, after a quench from intermediate to strong interaction, is trapped in a nonthermal state which is reminiscent of a photo-doped state and protected by the slow decay of doublons. If the effective doping of this state is low enough, it exhibits robust antiferromagnetic order, even if the system is highly excited and the thermal state thus expected to be paramagnetic. We comment on the implication of our findings for the stability of nonthermal superconducting states.

cond-mat.str-el↗
arXiv2012

Photo-induced states in a Mott insulator

We investigate the properties of the metallic state obtained by photo-doping carriers into a Mott insulator. In a strongly interacting system, these carriers have a long life-time, so that they can dissipate their kinetic energy to a phonon bath. In the relaxed state, the scattering rate saturates at a non-zero temperature-independent value, and the momentum-resolved spectral function features broad bands which differ from the well-defined quasi-particle bands of a chemically doped system. Our results indicate that a photo-doped Mott insulator behaves as a bad metal, in which strong scattering between doublons and holes inhibits Fermi-liquid behavior down to low temperature.

cond-mat.str-el↗
arXiv2012

Rubidium superoxide: a p-electron Mott insulator

Rubidium superoxide, RbO_2, is a rare example of a solid with partially-filled electronic p states, which allows to study the interplay of spin and orbital order and other effects of strong electronic correlations in a material that is quite different from the conventional d or f electron systems. Here we show, using a combination of density functional theory (DFT) and dynamical mean-field theory, that at room temperature RbO_2 is indeed a paramagnetic Mott insulator. We construct the metal-insulator phase diagram as a function of temperature and Hubbard interaction parameters U and J. Due to the strong particle-hole asymmetry of the RbO_2 band-structure, we find strong differences compared to a simple semi-elliptical density of states, which is often used to study the multiband Hubbard model. In agreement with our previous DFT study, we also find indications for complex spin and orbital order at low temperatures.

cond-mat.str-el↗
arXiv2012

Improved Estimators for the Self-Energy and Vertex Function in Hybridization Expansion Continuous-Time Quantum Monte Carlo Simulations

We propose efficient measurement procedures for the self-energy and vertex function of the Anderson impurity model within the hybridization expansion continuous-time quantum Monte Carlo algorithm. The method is based on the measurement of higher-order correlation functions related to the quantities being sought through the equation of motion, a technique previously introduced in the NRG context. For the case of interactions of density-density type, the additional correlators can be obtained at essentially no additional computational cost. In combination with a recently introduced method for filtering the Monte Carlo noise using a representation in terms of orthogonal polynomials, we obtain data with unprecedented accuracy. This leads to an enhanced stability in analytical continuations of the self-energy or in two-particle based theories such as the dual fermion approach. As an illustration of the method we reexamine the previously reported spin-freezing and high-spin to low-spin transitions in a two-orbital model with density-density interactions. In both cases, the vertex function undergoes significant changes, which suggests significant corrections to the dynamical mean-field solutions in dual fermion calculations.

cond-mat.str-el↗
arXiv2012

Spectral Properties of Correlated Materials: Local Vertex and Non-Local Two-Particle Correlations from Combined GW and Dynamical Mean Field Theory

We present a fully self-consistent combined GW and dynamical mean field (GW+DMFT) study of the spectral properties of the extended two-dimensional Hubbard model. The inclusion of the local dynamical vertex stemming from the DMFT self-energy and polarization is shown to cure the problems of self-consistent GW in the description of spectral properties. We calculate the momentum-resolved spectral functions, the two-particle polarization and electron loss spectra, and show that the inclusion of GW in extended DMFT leads to a narrowing of the quasi-particle width and more pronounced Hubbard bands in the metallic regime as one approaches the charge-ordering transition. Finally, the momentum-dependence introduced by GW into the extended DMFT description of collective modes is found to affect their shape, giving rise to dispersive plasmon-like long-wavelength and stripe modes.

cond-mat.str-el↗
arXiv2012

Relaxation dynamics of the Kondo lattice model

We study the relaxation properties of the Kondo lattice model using the nonequilibrium dynamical mean field formalism in combination with the non-crossing approximation. The system is driven out of equilibrium either by a magnetic field pulse which perturbs the local singlets, or by a sudden quench of the Kondo coupling. For relaxation processes close to thermal equilibrium (after a weak perturbation), the relaxation time increases substantially as one crosses from the local moment regime into the heavy Fermi liquid. A strong perturbation, which injects a large amount of energy, can rapidly transform the heavy Fermi liquid into a local moment state. Upon cooling, the heavy Fermi liquid reappears in a two-stage relaxation, where the first step opens the Kondo gap and the second step corresponds to a slow approach of the equilibrium state via a nonthermal pathway.

cond-mat.str-el↗
arXiv2012

Repulsion-to-attraction transition in correlated electron systems triggered by a monocycle pulse

We study the time evolution of the Hubbard model driven by a half-cycle or monocycle pulsed electric field F(t) using the nonequilibrium dynamical mean-field theory. We find that for properly chosen pulse shapes the electron-electron interaction can be effectively and permanently switched from repulsive to attractive if there is no energy dissipation. The physics behind the interaction conversion is a nonadiabatic shift $δ$ of the population in momentum space. When $δ\simπ$, the shifted population relaxes to a negative-temperature state, which leads to the interaction switching. Due to electron correlation effects $δ$ deviates from the dynamical phase $ϕ=\int dt F(t)$, which enables the seemingly counterintuitive repulsion-to-attraction transition by a monocycle pulse with $ϕ=0$.

cond-mat.str-el↗
arXiv2011

Superconductivity and Pairing Fluctuations in the Half-Filled Two-Dimensional Hubbard Model

The two-dimensional Hubbard model exhibits superconductivity with d-wave symmetry even at half-filling in the presence of next-nearest neighbor hopping. Using plaquette cluster dynamical mean-field theory with a continuous-time quantum Monte Carlo impurity solver, we reveal the non-Fermi liquid character of the metallic phase in proximity to the superconducting state. Specifically, the low-frequency scattering rate for momenta near (π, 0) varies non-monotonously at low temperatures, and the dc conductivity is T-linear at elevated temperatures with an upturn upon cooling. Evidence is provided that pairing fluctuations dominate the normal-conducting state even considerably above the superconducting transition temperature.

cond-mat.str-el↗
arXiv2011

Charge and spin criticality for the continuous Mott transition in a two-dimensional organic conductor

We study the continuous bandwidth-controlled Mott transition in the two-dimensional single-band Hubbard model with a focus on the critical scaling behavior of charge and spin degrees of freedom. Using plaquette cluster dynamical mean-field theory, we find charge and spin criticality consistent with experimental results for organic conductors. In particular, the charge degree of freedom measured via the local density of states at the Fermi level shows a smoother transition than expected for the Ising universality class and in single-site dynamical mean-field theory, revealing the importance of short-ranged nonlocal correlations in two spatial dimensions. The spin criticality measured via the local spin susceptibility agrees quantitatively with nuclear magnetic resonance measurements of the spin-lattice relaxation rate.

cond-mat.str-el↗
arXiv2011

Multi-orbital Kondo physics of Co in Cu hosts

We investigate the electronic structure of cobalt atoms on a copper surface and in a copper host by combining density functional calculations with a numerically exact continuous-time quantum Monte Carlo treatment of the five-orbital impurity problem. In both cases we find low energy resonances in the density of states of all five Co $d$-orbitals. The corresponding self-energies indicate the formation of a Fermi liquid state at low temperatures. Our calculations yield the characteristic energy scale -- the Kondo temperature -- for both systems in good agreement with experiments. We quantify the charge fluctuations in both geometries and suggest that Co in Cu must be described by an Anderson impurity model rather than by a model assuming frozen impurity valency at low energies. We show that fluctuations of the orbital degrees of freedom are crucial for explaining the Kondo temperatures obtained in our calculations and measured in experiments.

cond-mat.str-el↗
arXiv2011

Damping of Bloch oscillations in the Hubbard model

Using nonequilibrium dynamical mean-field theory, we study the isolated Hubbard model in a static electric field in the limit of weak interactions. Linear response behavior is established at long times, but only if the interaction exceeds a critical value, below which the system exhibits an AC-type response with Bloch oscillations. The transition from AC to DC response is defined in terms of the universal long-time behavior of the system, which does not depend on the initial condition.

cond-mat.str-el↗
arXiv2011

Satellites and large doping- and temperature-dependence of electronic properties in hole-doped BaFe2As2

Over the last years, superconductivity has been discovered in several families of iron-based compounds. Despite intense research, even basic electronic properties of these materials, such as Fermi surfaces, effective electron masses, or orbital characters are still subject to debate. Here, we address an issue that has not been considered before, namely the consequences of dynamical screening of the Coulomb interactions among Fe-d electrons. We demonstrate its importance not only for correlation satellites seen in photoemission spectroscopy, but also for the low-energy electronic structure. From our analysis of the normal phase of BaFe2As2 emerges the picture of a strongly correlated compound with strongly doping- and temperature-dependent properties. In the hole overdoped regime, an incoherent metal is found, while Fermi-liquid behavior is recovered in the undoped compound. At optimal doping, the self-energy exhibits an unusual square-root energy dependence which leads to strong band renormalizations near the Fermi level.

cond-mat.str-el↗
arXiv2011

Low temperature properties of the infinite-dimensional attractive Hubbard model

We investigate the attractive Hubbard model in infinite spatial dimensions by combining dynamical mean-field theory with a strong-coupling continuous-time quantum Monte Carlo method. By calculating the superfluid order parameter and the density of states, we discuss the stability of the superfluid state. In the intermediate coupling region above the critical temperature, the density of states exhibits a heavy fermion behavior with a quasi-particle peak in the dense system, while a dip structure appears in the dilute system. The formation of the superfluid gap is also addressed.

cond-mat.quant-gas↗
arXiv2011

Dynamical band flipping in fermionic lattice systems: An ac-field-driven change of the interaction from repulsive to attractive

We show theoretically that the sudden application of an appropriate ac field to correlated lattice fermions flips the band structure and effectively switches the interaction from repulsive to attractive. The nonadiabatically driven system is characterized by a negative temperature with a population inversion. We numerically demonstrate the converted interaction in an ac-driven Hubbard model with the nonequilibrium dynamical mean-field theory solved by the continuous-time quantum Monte Carlo method. Based on this, we propose an efficient ramp-up protocol for ac fields that can suppress heating, which leads to an effectively attractive Hubbard model with a temperature below the superconducting transition temperature of the equilibrium system.

cond-mat.quant-gas↗
arXiv2011

Continuous-time Monte Carlo methods for quantum impurity models

Quantum impurity models describe an atom or molecule embedded in a host material with which it can exchange electrons. They are basic to nanoscience as representations of quantum dots and molecular conductors and play an increasingly important role in the theory of "correlated electron" materials as auxiliary problems whose solution gives the "dynamical mean field" approximation to the self energy and local correlation functions. These applications require a method of solution which provides access to both high and low energy scales and is effective for wide classes of physically realistic models. The continuous-time quantum Monte Carlo algorithms reviewed in this article meet this challenge. We present derivations and descriptions of the algorithms in enough detail to allow other workers to write their own implementations, discuss the strengths and weaknesses of the methods, summarize the problems to which the new methods have been successfully applied and outline prospects for future applications.

cond-mat.str-el↗
arXiv2011

Optimal ramp shapes for the fermionic Hubbard model in infinite dimensions

We use non-equilibrium dynamical mean field theory and a real-time diagrammatic impurity solver to study the heating associated with time-dependent changes of the interaction in a fermionic Hubbard model. Optimal ramp shapes U(t) which minimize the excitation energy are determined for an infinitesimal change. For ramp times of a few inverse hoppings, these optimal U(t) are strongly oscillating with a frequency determined by the bandwidth. We show that the scaled versions of the optimized ramps yield substantially lower temperatures than linear ramps even far outside the perturbative regime.

cond-mat.str-el↗