arXiv subjects

Thomas Pruschke

Publications and source records attributed to Thomas Pruschke.

At least 19 recordsLinked to original sources

arXiv2016

Optical conductivity of the Hubbard chain away from half filling

We consider the optical conductivity $σ_1(ω)$ in the metallic phase of the one-dimensional Hubbard model. Our results focus on the vicinity of half filling and the frequency regime around the optical gap in the Mott insulating phase. By means of a density-matrix renormalization group implementation of the correction-vector approach, $σ_1(ω)$ is computed for a range of interaction strengths and dopings. We identify an energy scale $E_{\rm opt}$ above which the optical conductivity shows a rapid increase. We then use a mobile impurity model in combination with exact results to determine the behavior of $σ_1(ω)$ for frequencies just above $E_{\rm opt}$ which is in agreement with our numerical data. As a main result, we find that this onset behavior is not described by a power law.

cond-mat.str-el↗

arXiv2016

Dynamical properties of the sine-Gordon quantum spin magnet Cu-PM at zero and finite temperature

The material copper pyrimidine dinitrate (Cu-PM) is a quasi-one-dimensional spin system described by the spin-1/2 XXZ Heisenberg antiferromagnet with Dzyaloshinskii-Moriya interactions. Based on numerical results obtained by the density-matrix renormalization group, exact diagonalization, and accompanying electron spin resonance (ESR) experiments we revisit the spin dynamics of this compound in an applied magnetic field. Our calculations for momentum and frequency-resolved dynamical quantities give direct access to the intensity of the elementary excitations at both zero and finite temperature. This allows us to study the system beyond the low-energy description by the quantum sine-Gordon model. We find a deviation from the Lorentz invariant dispersion for the single-soliton resonance. Furthermore, our calculations only confirm the presence of the strongest boundary bound state previously derived from a boundary sine-Gordon field theory, while composite boundary-bulk excitations have too low intensities to be observable. Upon increasing the temperature, we find a temperature-induced crossover of the soliton and the emergence of new features, such as interbreather transitions. The latter observation is confirmed by our ESR experiments on Cu-PM over a wide range of the applied field.

cond-mat.str-el↗

arXiv2016

Mott Quantum Criticality in the Anisotropic 2D Hubbard Model

We present evidence for Mott quantum criticality in an anisotropic two-dimensional system of coupled Hubbard chains at half-filling. In this scenario emerging from variational cluster approximation and cluster dynamical mean-field theory, the interchain hopping $t_{\perp}$ acts as a control parameter driving the second-order critical end point $T_c$ of the metal-insulator transition down to zero at $t_{\perp}^{c}/t\simeq 0.2$. Below $t_{\perp}^{c}$, the volume of the hole and electron Fermi pockets of a compensated metal vanishes continuously at the Mott transition. Above $t_{\perp}^{c}$, the volume reduction of the pockets is cut off by a first-order transition. We discuss the relevance of our findings to a putative quantum critical point in layered organic conductors, whose location remains elusive so far.

cond-mat.str-el↗

arXiv2016

Reduced density-matrix functionals applied to the Hubbard dimer

Common density-matrix functionals, the Müller and the power functional, have been benchmarked for the half-filled Hubbard dimer, which allows to model the bond dissociation problem and the transition from the weakly to the strongly correlated limit. Unbiased numerical calculations are combined with analytical results. Despite the well known successes of the Müller functional, the ground state is degenerate with a one-dimensional manifold of ferromagnetic solutions. The resulting infinite magnetic susceptibility indicates another qualitative flaw of Müller's functional. The derivative discontinuity with respect to particle number is not present indicating an incorrect metal-like behavior. The power functional actually favors the ferromagnetic state for weak interaction. Analogous to the Hartree-Fock approximation, the power functional undergoes a transition beyond a critical interaction strength, in this case however, to a non-collinear antiferromagnetic state.

cond-mat.str-el↗

arXiv2014

Fine structure of spectra in the antiferromagnetic phase of the Kondo lattice model

We study the antiferromagnetic phase of the Kondo lattice model on bipartite lattices at half-filling using the dynamical mean-field theory with numerical renormalization group as the impurity solver, focusing on the detailed structure of the spectral function, self-energy, and optical conductivity. We discuss the deviations from the simple hybridization picture, which adequately describes the overall band structure of the system (four quasiparticle branches in the reduced Brillouin zone), but neglects all effects of the inelastic-scattering processes. These lead to additional structure inside the bands, in particular asymmetric resonances or dips that become more pronounced in the strong-coupling regime close to the antiferromagnet-paramagnetic Kondo insulator quantum phase transition. These features, which we name "spin resonances", appear generically in all models where the $f$-orbital electrons are itinerant (large Fermi surface) and there is Néel antiferromagnetic order (staggered magnetization), such as periodic Anderson model and Kondo lattice model with antiferromagneitc Kondo coupling, but are absent in antiferromagnetic phases with localized $f$-orbital electrons (small Fermi surface), such as the Kondo lattice model with ferromagnetic Kondo coupling. We show that with increasing temperature and external magnetic-field the spin resonances become suppressed at the same time as the staggered magnetization is reduced. Optical conductivity $σ(Ω)$ has a threshold associated with the indirect gap, followed by a plateau of low conductivity and the main peak associated with the direct gap, while the spin resonances are reflected as a secondary peak or a hump close to the main optical peak. This work demonstrates the utility of high-spectral-resolution impurity solvers to study the dynamical properties of strongly correlated fermion systems.

cond-mat.str-el↗

arXiv2014

Interplay between Kondo effect and Ruderman-Kittel-Kasuya-Yosida interaction

The interplay between the Ruderman-Kittel-Kasuya-Yosida (RKKY) interaction and the Kondo effect is expected to provide the driving force for the emergence of many phenomena in strongly correlated electron materials. Two magnetic impurities in a metal are the smallest possible system containing all these ingredients and define a bottom up approach towards a long term understanding of concentrated / dense systems. Here we report on the experimental and theoretical investigation of iron dimers buried below a Cu(100) surface by means of low temperature scanning tunnelling spectroscopy (STS) combined with density functional theory (DFT) and numerical renormalization group (NRG) calculations. The Kondo effect, in particular the width of the Abrikosov-Suhl resonance, is strongly altered or even suppressed due to magnetic coupling between the impurities. It oscillates as function of dimer separation revealing that it is related to the RKKY interaction mediated by the conduction electrons. Simulations based on density functional theory support this concept showing the same oscillation period and trends in the coupling strength as found in the experiment.

cond-mat.str-el↗

arXiv2014

Matrix product state formulation of frequency-space dynamics at finite temperatures

We present a flexible density-matrix renormalization group approach to calculate finite-temperature spectral functions of one-dimensional strongly correlated quantum systems. The method combines the purification of the finite-temperature density operator with a moment expansion of the Green's function. Using this approach, we study finite-temperature properties of dynamical spectral functions of spin-1/2 XXZ chains with Dzyaloshinskii-Moriya interactions in magnetic fields and analyze the effect of these symmetry breaking interactions on the nature of the finite-temperature dynamic spin structure factor.

cond-mat.str-el↗

arXiv2014

Variational Cluster Approximation to the Thermodynamics of Quantum Spin Systems

We derive a variational cluster approximation for Heisenberg spin systems at finite temperature based on the ideas of the self-energy functional theory by Potthoff for fermionic and bosonic systems with local interactions. Partitioning the real system into a set of clusters, we find an analytical expression for the auxiliary free energy, depending on a set of variational parameters defined on the cluster, whose stationary points provide approximate solutions from which the thermodynamics of spin models can be obtained. We explicitly describe the technical details of how to evaluate the free energy for finite clusters and remark on specific problems and possible limitations of the method. To test the approximation we apply it to the antiferromagnetic spin 1/2 chain and compare the results for varying cluster sizes and choices of variational parameters with the exact Bethe ansatz solution.

cond-mat.str-el↗

arXiv2013

Density-matrix functionals from Greens functions

The exact reduced density-matrix functional is derived from the Luttinger-Ward functional of the single-particle Green's function. Thereby, a formal link is provided between diagrammatic many-body approaches using Green's functions on the one hand and theories based on many-body wave functions on the other. This link can be used to explicitly construct approximations for the density-matrix functional that are equivalent to standard diagrammatic re-summation techniques and to non-perturbative dynamical mean-field theory in particular. Contrary to functionals of the Green's-function, the exact density-matrix functional is convex and thus provides a true minimum principle which facilitates the calculation of the grand potential and derived equilibrium properties. The benefits of the proposed Green's-function-based density-matrix functional theory for geometrical structure optimization of strongly correlated materials are discussed.

cond-mat.str-el↗

arXiv2013

Evolution of the Superconductivity Dome in the two dimensional Hubbard Model

In a recent publication [Chen et al., Phys. Rev. B 86, 165136 (2012)], we identified a line of Lifshitz transition points separating the Fermi liquid and pseudogap regions in the hole-doped two dimensional Hubbard model. Here we extend the study to further determine the superconducting transition temperature in the phase diagram. By means of large-scale dynamical cluster quantum Monte Carlo simulations, we are able to identify the evolution of the d-wave superconducting dome in the hole-dope side of the phase diagram, with next-nearest-neighbor hopping (t'), chemical potential and temperature as control parameters. To obtain the superconducting transition temperature Tc, we employ two-particle measurements of the pairing susceptibilities. As t' goes from positive to negative values, we find the d-wave projected irreducible pairing vertex function is enhanced, and the curvature of its doping dependence changes from convex to concave, which fixes the position of the maximum superconducting temperature at the same filling (n close to 0.85) and constraints the dome from precisely following the Lifshitz line. We furthermore decompose the irreducible vertex function into fully irreducible, charge and spin components via the parquet equations, and consistently find that the spin component dominates the pairing vertex function in the doping range where the dome is located. Our investigations deepen the understanding of the phase diagram of the two dimensional Hubbard model.

cond-mat.supr-con↗

arXiv2013

Unconventional Superconductivity from Local Spin Fluctuations in the Kondo Lattice

The explanation of heavy-fermion superconductivity is a long-standing challenge to theory. It is commonly thought to be connected to non-local fluctuations of either spin or charge degrees of freedom and therefore of unconventional type. Here we present results for the Kondo-lattice model, a paradigmatic model to describe heavy-fermion compounds, obtained from dynamical mean-field theory which captures local correlation effects only. Unexpectedly, we find robust s-wave superconductivity in the heavy-fermion state. We argue that this novel type of pairing is tightly connected to the formation of heavy quasiparticle bands and the presence of strong local spin fluctuations.

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↗

arXiv2012

Lifshitz Transition in the Two Dimensional Hubbard Model

Using large-scale dynamical cluster quantum Monte Carlo simulations, we study the Lifshitz transition of the two dimensional Hubbard model with next-nearest-neighbor hopping ($t'$), chemical potential and temperature as control parameters. At $t'\le0$, we identify a line of Lifshitz transition points associated with a change of the Fermi surface topology at zero temperature. In the overdoped region, the Fermi surface is complete and electron-like; across the Lifshitz transition, the Fermi surface becomes hole-like and develops a pseudogap. At (or very close to) the Lifshitz transition points, a van Hove singularity in the density of states crosses the Fermi level. The van Hove singularity occurs at finite doping due to correlation effects, and becomes more singular when $t'$ becomes more negative. The resulting temperature dependence on the bare d-wave pairing susceptibility close to the Lifshitz points is significantly different from that found in the traditional van Hove scenarios. Such unambiguous numerical observation of the Lifshitz transition at $t'\le0$ extends our understanding of the quantum critical region in the phase diagram, and shines lights on future investigations of the nature of the quantum critical point in the two dimensional Hubbard model.

cond-mat.str-el↗

arXiv2012

Many-body effects in a Bose-Fermi mixture

We investigate many-body effects on a mixture of interacting bosons and fermions loaded in an optical lattice using a generalized dynamical mean field theory combined with the numerical renormalization group. We show that strong correlation effects emerge in the presence of bosonic superfluidity, leading to a renormalized peak structure near the Fermi level in the density of states for fermions. Remarkably, this kind of strong renormalization appears not only in the metallic phase but also in the insulating phases of fermions such as in the empty/filled band limit. A systematic analysis of the relation between the quasiparticle weight and the strength of superfluidity reveals that the renormalization effect is indeed caused by the boson degrees of freedom. It is found that such renormalization is also relevant to a supersolid phase consisting of a density wave ordering of fermions accompanied by bosonic superfluidity. This sheds light on the origin of the peak structure in the supersolid phase.

cond-mat.quant-gas↗

arXiv2012

Imaginary-time quantum many-body theory out of equilibrium I: Formal equivalence to Keldysh real-time theory and calculation of static properties

We discuss the formal relationship between the real-time Keldysh and imaginary-time theory for nonequilibrium in quantum dot systems. The latter can be reformulated using the recently proposed Matsubara voltage approach. We establish general conditions for correct analytic continuation procedure on physical observables, and apply the technique to the calculation of static quantities in steady-state non-equilibrium for a quantum dot subject to a finite bias voltage and external magnetic field. Limitations of the Matsubara voltage approach are also pointed out.

cond-mat.str-el↗

arXiv2012

Imaginary-time quantum many-body theory out of equilibrium II: Analytic continuation of dynamic observables and transport properties

Within the imaginary-time theory for nonequilibrium in quantum dot systems the calculation of dynamical quantities like Green's functions is possible via a suitable quantum Monte-Carlo algorithm. The challenging task is to analytically continue the imaginary-time data for both complex voltage and complex frequency onto the real variables. To this end a function-theoretical description of dynamical observables is introduced and discussed within the framework of the mathematical theory of several complex variables. We construct a feasible maximum-entropy algorithm for the analytical continuation by imposing a continuity assumption on the analytic structure and provide results for spectral functions in stationary non-equilibrium and current-voltage characteristics for different values of the dot charging energy.

cond-mat.str-el↗

arXiv2012

Spin-selective Kondo insulator: Cooperation of ferromagnetism and Kondo effect

We propose the notion of spin-selective Kondo insulator, which provides a fundamental mechanism to describe the ferromagnetic phase of the Kondo lattice model with antiferromagnetic coupling. This unveils a remarkable feature of the ferromagnetic metallic phase: the majority-spin conduction electrons show metallic- while the minority-spin electrons show insulating-behavior. The resulting Kondo gap in the minority spin sector, which is due to the cooperation of ferromagnetism and partial Kondo screening, evidences a dynamically-induced commensurability for a combination of minority-spin electrons and parts of localized spins. Furthermore, this mechanism predicts a nontrivial relation between the macroscopic quantities such as electron magnetization, spin polarization and electron filling.

cond-mat.str-el↗

arXiv2011

Thermoelectric properties of molecular nanostructures

We use the concept of resonant tunneling to calculate the thermopower of molecular nanosystems. It turns out that the sign of the thermovoltage under resonant tunneling conditions depends sensitively on the participating molecular orbital, and one finds a sign change when the transport channel switches from the highest occupied molecular orbital to the lowest unoccupied molecular orbital. Comparing our results to recent experimental data obtained for a BDT molecule contacted with an STM tip, we observe good agreement.

cond-mat.mes-hall↗