arXiv subjects

Philipp Werner

Publications and source records attributed to Philipp Werner.

At least 235 records · Page 13Linked to original sources

arXiv2014

Hybridization expansion Monte Carlo simulation of multi-orbital quantum impurity problems: matrix product formalism and improved Monte Carlo sampling

We explore two complementary modifications of the hybridization-expansion continuous-time Monte Carlo method, aiming at large multi-orbital quantum impurity problems. One idea is to compute the imaginary-time propagation using a matrix product states representation. We show that bond dimensions considerably smaller than the dimension of the Hilbert space are sufficient to obtain accurate results, and that this approach scales polynomially, rather than exponentially with the number of orbitals. Based on scaling analyses, we conclude that a matrix product state implementation will outperform the exact-diagonalization based method for quantum impurity problems with more than 12 orbitals. The second idea is an improved Monte Carlo sampling scheme which is applicable to all variants of the hybridization expansion method. We show that this so-called sliding window sampling scheme speeds up the simulation by at least an order of magnitude for a broad range of model parameters, with the largest improvements at low temperature.

cond-mat.str-el↗

arXiv2014

Downfolding electron-phonon Hamiltonians from ab-initio calculations: application to K$_3$Picene

We propose an electron-phonon parameterization which reliably reproduces the geometry and harmonic frequencies of a real system. With respect to standard electron-phonon models, it adds a "double-counting" correction, which takes into account the lattice deformation as the system is dressed by low-energy electron-phonon processes. We show the importance of this correction by studying potassium-doped picene (K$_3$Picene), recently claimed to be a superconductor with a $T_c$ of up to 18 K. The Hamiltonian parameters are derived from ab-initio density functional theory, and the lattice model is solved by dynamical mean-field theory. Our calculations include the effects of electron-electron interactions and local electron-phonon couplings. Even with the inclusion of a strongly coupled molecular phonon, the Hubbard repulsion prevails and the system is an insulator with a small Mott gap of $\approx$ 0.2 eV.

cond-mat.str-el↗

arXiv2014

Nonequilibrium dynamical mean-field theory based on weak-coupling perturbation expansions: Application to dynamical symmetry breaking in the Hubbard model

We discuss the general formalism and validity of weak-coupling perturbation theory as an impurity solver for nonequilibrium dynamical mean-field theory. The method is implemented and tested in the Hubbard model, using expansions up to fourth order for the paramagnetic phase at half filling and third order for the antiferromagnetic and paramagnetic phase away from half filling. We explore various types of weak-coupling expansions and examine the accuracy and applicability of the methods for equilibrium and nonequilibrium problems. We find that in most cases an expansion of local self-energy diagrams including all the tadpole diagrams with respect to the Weiss Green's function (bare-diagram expansion) gives more accurate results than other schemes such as self-consistent perturbation theory using the fully interacting Green's function (bold-diagram expansion). In the paramagnetic phase at half filling, the fourth-order bare expansion improves the result of the second-order expansion in the weak-coupling regime, while both expansions suddenly fail at some intermediate interaction strength. The higher-order bare perturbation is especially advantageous in the antiferromagnetic phase near half filling. We use the third-order bare perturbation expansion within the nonequilibrium dynamical mean-field theory to study dynamical symmetry breaking from the paramagnetic to the antiferromagnetic phase induced by an interaction ramp in the Hubbard model. The results show that the order parameter, after an initial exponential growth, exhibits an amplitude oscillation around a nonthermal value followed by a slow drift toward the thermal value. The transient dynamics seems to be governed by a nonthermal critical point, associated with a nonthermal universality class, which is distinct from the conventional Ginzburg-Landau theory.

cond-mat.str-el↗

arXiv2014

Electronic excitation spectra of the five-orbital Anderson impurity model: From the atomic limit to itinerant atomic magnetism

We study the competition of Coulomb interaction and hybridization effects in the five-orbital Anderson impurity model by means of continuous time quantum Monte Carlo, exact diagonalization, and Hartree Fock calculations. The dependence of the electronic excitation spectra and thermodynamic ground state properties on hybridization strength and the form of the Coulomb interaction is systematically investigated for impurity occupation number $N \approx 6$. With increasing hybridization strength, a Kondo resonance emerges, broadens and merges with some of the upper and lower Hubbard peaks. Concomitantly, there is an increase of charge fluctuations at the impurity site. In contrast to the single orbital model, some atomic multiplet peaks and exchange split satellites persist despite strong charge fluctuations. We find that Hund's coupling leads to a state that may be characterized as an itinerant single atom magnet. As the filling is increased, the magnetic moment decreases, but the spin freezing phenomenon persists up to $N\approx 8$. When the hybridization is weak, the positions of atomic ionization peaks are rather sensitive to shifts of the impurity on-site energies. This allows to distinguish atomic ionization peaks from quasiparticle peaks or satellites in the electronic excitation spectra. On the methodological side we show that a comparison between the spectra obtained from Monte Carlo and exact diagonalization calculations is possible if the charge fluctuations are properly adjusted.

cond-mat.str-el↗

arXiv2014

Field-induced polaron formation in the Holstein-Hubbard model

We study the effect of strong DC and pulsed electric fields on a Mott insulating system with coupling to optical phonons. A DC field of the order of the gap induces a metallic state characterized by polaronic features in the gap region and a partially inverted population. In this quasi-steady state, the field-induced doublon-hole production is balanced by a phonon-enhanced doublon-hole recombination. The photo-excitation of carriers by a pulsed field leads to similar modifications of the electronic structure in the gap region, and an associated reduction of the doublon life-time. We demonstrate that the field-induced localization of electrons effectively enhances the phonon coupling, an effect which should be measureable with time-resolved photoemission spectroscopy.

cond-mat.str-el↗

arXiv2014

Ultrafast separation of photo-doped carriers in Mott antiferromagnets

We use inhomogeneous nonequilibrium dynamical mean-field theory to investigate the spreading of photo-excited carriers in Mott insulating heterostructures with strong internal fields. Antiferromagnetic correlations are found to affect the carrier dynamics in a crucial manner: An antiferromagnetic spin background can absorb energy from photo-excited carriers on an ultrafast timescale, thus enabling fast transport between different layers and the separation of electron and hole-like carriers, whereas in the paramagnetic state, carriers become localized in strong fields. This interplay between charge and spin degrees of freedom can be exploited to control the functionality of devices based on Mott insulating heterostructures with polar layers, e.g., for photovoltaic applications.

cond-mat.str-el↗

arXiv2013

Dynamical Mean Field Approximation Applied to Quantum Field Theory

We apply the Dynamical Mean Field (DMFT) approximation to the real, scalar phi^4 quantum field theory. By comparing to lattice Monte Carlo calculations, perturbation theory and standard mean field theory, we test the quality of the approximation in two, three, four and five dimensions. The quantities considered in these tests are the critical coupling for the transition to the ordered phase and the associated critical exponents nu and beta. We also map out the phase diagram in four dimensions. In two and three dimensions, DMFT incorrectly predicts a first order phase transition for all bare quartic couplings, which is problematic, because the second order nature of the phase transition of lattice phi^4-theory is crucial for taking the continuum limit. Nevertheless, by extrapolating the behaviour away from the phase transition, one can obtain critical couplings and critical exponents. They differ from those of mean field theory and are much closer to the correct values. In four dimensions the transition is second order for small quartic couplings and turns weakly first order as the coupling increases beyond a tricritical value. In dimensions five and higher, DMFT gives qualitatively correct results, predicts reasonable values for the critical exponents and considerably more accurate critical couplings than standard mean field theory. The approximation works best for small values of the quartic coupling. We investigate the change from first to second order transition in the local limit of DMFT which is computationally much less intensive. We also discuss technical issues related to the convergence of the non-linear self-consistency equation solver and the solution of the effective single-site model using Fourier-space Monte Carlo updates in the presence of a phi^4-interaction.

hep-lat↗

arXiv2013

Dynamical mean-field analysis of ordered phases in the half-filled Holstein-Hubbard model

We investigate ordered phases (s-wave superconducting (SC), antiferromagnetic (AF) and charge ordered (CO) phases) of the half-filled Holstein-Hubbard model using the dynamical mean-field theory in combination with a continuous time quantum Monte Carlo impurity solver. We particularly focus on the parameter regime where the electron-electron Coulomb interaction and the phonon mediated retarded attractive interaction are both comparable to the bare electron bandwidth to understand the interplay of these interactions and the retardation effects due to finite phonon frequency ω_0. Results for the transition temperatures for SC and AF as a function of the effective interaction U_eff(=U-λwith U the Coulomb repulsion and λthe phonon-mediated attraction) show deviations from the the corresponding results in the anti-adiabatic limit. These are analyzed by comparing with an effective static model in the polaron picture. We also determine the phase diagram around U_eff=0 at low, but nonzero temperatures to show that paramagnetic phases appear between AF and CO when U and λare small or large, while AF and CO directly compete with each other at moderate U and λ.

cond-mat.str-el↗

arXiv2013

Phonon-enhanced relaxation and excitation in the Holstein-Hubbard model

We study quenches of the interaction and electron-phonon coupling parameter in the Hubbard-Holstein model, using nonequilibrium dynamical mean field theory. The calculations are based on a generalized Lang-Firsov scheme for time-dependent interactions or externally driven phonons, and an approximate strong-coupling impurity solver. The interaction quench calculations reveal the phonon-assisted decay of excess doublons, while the quenches of the electron-phonon coupling lead to persistent oscillations of the phonons and to a phonon-enhanced doublon production.

cond-mat.str-el↗

arXiv2013

Ordered phases in the Holstein-Hubbard model: Interplay of strong Coulomb interaction and electron-phonon coupling

We study the Holstein-Hubbard model at half filling to explore ordered phases including su- perconductivity (SC), antiferromagnetism (AF), and charge order (CO) in situations where the electron-electron and electron-phonon interactions are strong (~ electronic bandwidth). The model is solved in the dynamical mean-field approximation using a continuous-time quantum Monte Carlo impurity solver. We determine the superconducting transition temperature (Tc) and the SC order parameter and show that the phonon-induced retardation or the strong Coulomb interaction leads to a significant reduction and shift of the Tc dome if one interprets the system as having an effective static interaction Ueff given by the Hubbard U reduced by the phonon-mediated attraction in the static limit. This behavior is analyzed by comparison to an effective static model in the polaron representation with a reduced bandwidth. We also determine the finite-temperature phase diagram including AF and CO. In the moderate-coupling regime, there is a hysteretic region of AF and CO around Ueff = 0, while the two phases are separated by a paramagnetic metal in the weak-coupling regime and a paramagnetic insulator in the strong coupling regime.

cond-mat.str-el↗

arXiv2013

Nonthermal antiferromagnetic order and nonequilibrium criticality in the Hubbard model

We study dynamical phase transitions from antiferromagnetic to paramagnetic states driven by an interaction quench in the fermionic Hubbard model using the nonequilibrium dynamical mean-field theory. We identify two dynamical transition points where the relaxation behavior qualitatively changes: one corresponds to the thermal phase transition at which the order parameter decays critically slowly in a power law $\propto t^{-1/2}$, and the other is connected to the existence of nonthermal antiferromagnetic order in systems with effective temperature above the thermal critical temperature. The frequency of the amplitude mode extrapolates to zero as one approaches the nonthermal (quasi)critical point, and thermalization is significantly delayed by the trapping in the nonthermal state. A slow relaxation of the nonthermal order is followed by a faster thermalization process.

cond-mat.str-el↗

arXiv2013

Nonequilibrium dynamical mean field simulation of inhomogeneous systems

We extend the nonequilibrium dynamical mean field (DMFT) formalism to inhomogeneous systems by adapting the "real-space" DMFT method to Keldysh Green's functions. Solving the coupled impurity problems using strong-coupling perturbation theory, we apply the formalism to homogeneous and inhomogeneous layered systems with strong local interactions and up to 39 layers. We study the diffusion of doublons and holes created by photo-excitation in a Mott insulating system, the time-dependent build-up of the polarization and the current induced by a linear voltage bias across a multi-layer structure, and the photo-induced current in a Mott insulator under bias.

cond-mat.str-el↗

arXiv2013

Gauge theory of topological phases of matter

We study the response of quantum many-body systems to coupling some of their degrees of freedom to external gauge fields. This serves to understand the current Green functions and transport properties of interacting many-body systems. Our analysis leads to a "gauge theory of states of matter" complementary to the well known Landau theory of order parameters. We illustrate the power of our approach by deriving and interpreting the gauge-invariant effective actions of (topological) superconductors, 2D electron gases exhibiting the quantized Hall- and spin-Hall effect, 3D topological insulators, as well as axion electrodynamics. We also use the theory to elucidate the structure of surface modes in these systems.

cond-mat.str-el↗

arXiv2013

Efficient implementation of the continuous-time hybridization expansion quantum impurity solver

Strongly correlated quantum impurity problems appear in a wide variety of contexts ranging from nanoscience and surface physics to material science and the theory of strongly correlated lattice models, where they appear as auxiliary systems within dynamical mean-field theory. Accurate and unbiased solutions must usually be obtained numerically, and continuous-time quantum Monte Carlo algorithms, a family of algorithms based on the stochastic sampling of partition function expansions, perform well for such systems. With the present paper we provide an efficient and generic implementation of the hybridization expansion quantum impurity solver, based on the segment representation. We provide a complete implementation featuring most of the recently developed extensions and optimizations. Our implementation allows one to treat retarded interactions and provides generalized measurement routines based on improved estimators for the self-energy and for vertex functions. The solver is embedded in the ALPS-DMFT application package.

cond-mat.str-el↗

arXiv2013

Long-range Coulomb interactions in surface systems: a first principles description within self-consistently combined GW and dynamical mean field theory

Systems of adatoms on semiconductor surfaces display competing ground states and exotic spectral properties typical of two-dimensional correlated electron materials which are dominated by a complex interplay of spin and charge degrees of freedom. We report a fully ab initio derivation of low energy Hamiltonians for the adatom systems Si(111):X, with X=Sn, Si, C, Pb, that we solve within self-consistent combined GW and dynamical mean field theory ("GW+DMFT"). Calculated photoemission spectra are in agreement with available experimental data. We rationalize experimentally observed tendencies from Mott physics towards charge-ordering along the series as resulting from substantial long-range interactions.

cond-mat.str-el↗

arXiv2012

From the Cooper problem to canted supersolids in Bose-Fermi mixtures

We calculate the phase diagram of the Bose-Fermi Hubbard model on the 3d cubic lattice at fermionic half filling and bosonic unit filling by means of single-site dynamical mean-field theory. For fast bosons, this is equivalent to the Cooper problem in which the bosons can induce s-wave pairing between the fermions. We also find miscible superfluid and canted supersolid phases depending on the interspecies coupling strength. In contrast, slow bosons favor fermionic charge density wave structures for attractive fermionic interactions. These competing instabilities lead to a rich phase diagram within reach of cold gas experiments.

cond-mat.quant-gas↗

arXiv2012

Dielectric breakdown of Mott insulators -- doublon production and doublon heating

Using dynamical mean-field theory and the non-crossing approximation as impurity solver, we study the response of a Mott insulator to strong dc electric fields. The breakdown of the Mott insulating state is triggered by field-induced creation of doublon-hole pairs. In a previous investigation, Ref. [1], it was found that the system approaches a long-lived quasi-steady state in which the current is time-independent although the number of carriers constantly increases. Here we investigate and clarify the nature of this state, which exists only because thermalization is slow in the Hubbard model at strong coupling. The current is time-independent because doublons and holes have an infinite temperature distribution. Evidence for this fact is obtained from spectral functions and by comparing the electric current with the field-induced doublon-hole creation rate. Implications to real experiments, in systems with energy dissipation, are discussed.

cond-mat.str-el↗

arXiv2012

Extracting spectral properties from Keldysh Green functions

We investigate the possibility to assist the numerically ill-posed calculation of spectral properties of interacting quantum systems in thermal equilibrium by extending the imaginary-time simulation to a finite Schwinger-Keldysh contour. The effect of this extension is tested within the standard Maximum Entropy approach to analytic continuation. We find that the inclusion of real-time data improves the resolution of structures at high energy, while the imaginary-time data are needed to correctly reproduce low-frequency features such as quasi-particle peaks. As a nonequilibrium application, we consider the calculation of time-dependent spectral functions from retarded Green function data on a finite time-interval, and compare the Maximum Entropy approach to direct Fourier transformation and a method based on Padé approximants.

cond-mat.str-el↗