arXiv subjects

H. G. Evertz

Publications and source records attributed to H. G. Evertz.

At least 19 recordsLinked to original sources

arXiv2021

Dynamical mean-field theory of the Anderson-Hubbard model with local and non-local disorder in tensor formulation

To explore correlated electrons in the presence of local and non-local disorder, the Blackman-Esterling-Berk method for averaging over off-diagonal disorder is implemented into dynamical mean-field theory using tensor notation. The impurity model combining disorder and correlations is solved using the recently developed fork tensor-product state solver, which allows one to calculate the single particle spectral functions on the real-frequency axis. In the absence of off-diagonal hopping, we establish exact bounds of the spectral function of the non-interacting Bethe lattice with coordination number $Z$. In the presence of interaction, the Mott insulating paramagnetic phase of the one-band Hubbard model is computed at zero temperature in alloys with site- and off-diagonal disorder. When the Hubbard $U$ parameter is increased, transitions from an alloy band-insulator through a correlated metal into a Mott insulating phase are found to take place.

cond-mat.str-el↗

arXiv2020

Spectral properties of heterostructures containing half-metallic ferromagnets in the presence of local many-body correlations

In this work, we investigate models for bulk, bi- and multilayers containing half-metallic ferromagnets (HMFs), at zero and at finite temperature, in order to elucidate the effects of strong electronic correlations on the spectral properties (density of states). Our focus is on the evolution of the finite-temperature many-body induced tails in the half-metallic gap. To this end, the dynamical mean-field theory (DMFT) is employed. For the bulk, a Bethe lattice model is solved using a matrix product states based impurity solver at zero temperature and a continuous-time quantum Monte Carlo (CT-QMC) solver at finite temperature. We demonstrate numerically, in agreement with the analytical result, that the tails vanish at the Fermi level at zero temperature. In order to study multilayers, taken to be square lattices within the layers, we use the real-space DMFT extension with the CT-QMC impurity solver. For bilayers formed by the HMF with a band or correlated insulator, we find that charge fluctuations between the layers enhance the finite temperature tails. In addition, in the presence of inter-layer hopping, a coherent quasiparticle peak forms in the otherwise correlated insulator. In the multilayer heterostructure setup, we find that by suitably choosing the model parameters, the tails at the HMF/Mott insulator interface can be reduced significantly, and that a high spin polarization is conceivable, even in the presence of long-ranged electrostatic interactions.

cond-mat.str-el↗

arXiv2020

Impact ionization and multiple photon absorptions in the two-dimensional photoexcited Hubbard model

We study the non-equilibrium response of a 4x3 Hubbard model at U=8 under the influence of a short electric field pulse, with the main focus on multiple photon excitations and on the change of double occupancy after the pulse. The behavior mainly depends on the driving frequency of the electric field. The largest change of double occupancy occurs during the pulse. For frequencies below the Mott gap, we observe multiphoton excitations at large field intensities. For frequencies beyond the gap energy, there is a region where Auger recombination reduces the double occupancy after the pulse. Impact ionization (Multi Exciton Generation), namely a growing double occupancy after the pulse, occurs for frequencies larger than twice the Mott gap. From the Loschmidt amplitude we compute the eigenstate spectrum of the quantum state after the pulse, observing multiple distinct photon excitation peaks, in line with expectations from a quasiparticle picture. We introduce a technique with which we analyze the time evolution of double occupancy in each peak individually. The long-term behavior of the double occupancy almost only depends on the absorbed energy, and we explore the connection of this property to the Eigenstate Thermalization Hypothesis.

cond-mat.str-el↗

arXiv2015

Time Evolution within a Comoving Window: Scaling of signal fronts and magnetization plateaus after a local quench in quantum spin chains

We present a modification of Matrix Product State time evolution to simulate the propagation of signal fronts on infinite one-dimensional systems. We restrict the calculation to a window moving along with a signal, which by the Lieb-Robinson bound is contained within a light cone. Signal fronts can be studied unperturbed and with high precision for much longer times than on finite systems. Entanglement inside the window is naturally small, greatly lowering computational effort. We investigate the time evolution of the transverse field Ising (TFI) model and of the S=1/2 XXZ antiferromagnet in their symmetry broken phases after several different local quantum quenches. In both models, we observe distinct magnetization plateaus at the signal front for very large times, resembling those previously observed for the particle density of tight binding (TB) fermions. We show that the normalized difference to the magnetization of the ground state exhibits similar scaling behaviour as the density of TB fermions. In the XXZ model there is an additional internal structure of the signal front due to pairing, and wider plateaus with tight binding scaling exponents for the normalized excess magnetization. We also observe parameter dependent interaction effects between individual plateaus, resulting in a slight spatial compression of the plateau widths. In the TFI model, we additionally find that for an initial Jordan-Wigner domain wall state, the complete time evolution of the normalized excess longitudinal magnetization agrees exactly with the particle density of TB fermions.

cond-mat.str-el↗

arXiv2013

Quantum Bowling: Particle-hole transmutation in one-dimensional strongly interacting lattice models

We study the scattering of a soliton-like propagating particle with a wall of bound particles, in several strongly interacting one-dimensional lattice models with discrete degrees of freedom. We consider spin-polarized fermions (anisotropic Heisenberg spin chain), the fermionic Hubbard model, and the Bose Hubbard model, using precise numerical time dependent Density Matrix Renormalization Group techniques. We show that in all integrable models studied, there is no reflection. Instead, an incoming particle experiences particle-hole transmutation upon entry and exit of the wall, and travels inside the wall as a hole, analoguous to Klein tunneling, even though the dispersion is highly nonlinear and there is no external potential. {\em Two} particles are added to the wall on the incoming side and removed on the opposite side. For spin-polarized fermions a single transmitted particle thus shifts the wall by two lattice sites, in complete contrast to classical physics. For both Hubbard models, the wall shifts by one doubly occupied single site. In the nonintegrable models studied, the same process occurs in linear superposition with backscattering events. We demonstrate a corresponding fermionic quantum Newton's cradle and a metamaterial with "tachyonic" modes travelling faster than in an empty system. We present a possible atomic scale signal counter for spintronics. Our scenario should be realizable in future cold atom experiments.

cond-mat.str-el↗

arXiv2011

Superconductivity and charge order of confined Fermi systems

The low-temperature properties of the two-dimensional attractive Hubbard model are strongly influenced by the fermion density. Away from half-filling, there is a finite-temperature transition to a phase with s-wave pairing order. However, the critical temperature is suppressed to zero at half-filling, where long-range charge-density-wave order also appears, degenerate with superconductivity. This paper presents Determinant Quantum Monte Carlo simulations of the attractive Hubbard model in the presence of a confining potential V which makes the fermion density ρ inhomogeneous across the lattice. Pair correlations are shown to be large at low temperatures in regions of the trapped system with incommensurate filling, and to exhibit a minimum as the local density ρ(i) passes through one fermion per site. In this ring of ρ=1, charge order is enhanced. A comparison is made between treating V within the local-density approximation (LDA) and in an ab initio manner. It is argued that certain sharp features of the LDA result at integer filling do not survive the proximity of doped sites. The critical temperature of confined systems of fixed characteristic density is estimated.

cond-mat.quant-gas↗

arXiv2011

The ALPS project release 2.0: Open source software for strongly correlated systems

We present release 2.0 of the ALPS (Algorithms and Libraries for Physics Simulations) project, an open source software project to develop libraries and application programs for the simulation of strongly correlated quantum lattice models such as quantum magnets, lattice bosons, and strongly correlated fermion systems. The code development is centered on common XML and HDF5 data formats, libraries to simplify and speed up code development, common evaluation and plotting tools, and simulation programs. The programs enable non-experts to start carrying out serial or parallel numerical simulations by providing basic implementations of the important algorithms for quantum lattice models: classical and quantum Monte Carlo (QMC) using non-local updates, extended ensemble simulations, exact and full diagonalization (ED), the density matrix renormalization group (DMRG) both in a static version and a dynamic time-evolving block decimation (TEBD) code, and quantum Monte Carlo solvers for dynamical mean field theory (DMFT). The ALPS libraries provide a powerful framework for programers to develop their own applications, which, for instance, greatly simplify the steps of porting a serial code onto a parallel, distributed memory machine. Major changes in release 2.0 include the use of HDF5 for binary data, evaluation tools in Python, support for the Windows operating system, the use of CMake as build system and binary installation packages for Mac OS X and Windows, and integration with the VisTrails workflow provenance tool. The software is available from our web server at http://alps.comp-phys.org/.

cond-mat.str-el↗

arXiv2010

Loop updates for variational and projector quantum Monte Carlo simulations in the valence-bond basis

We show how efficient loop updates, originally developed for Monte Carlo simulations of quantum spin systems at finite temperature, can be combined with a ground-state projector scheme and variational calculations in the valence bond basis. The methods are formulated in a combined space of spin z-components and valence bonds. Compared to schemes formulated purely in the valence bond basis, the computational effort is reduced from up to O(N^2) to O(N) for variational calculations, where N is the system size, and from O(m^2) to O(m) for projector simulations, where m>> N is the projection power. These improvements enable access to ground states of significantly larger lattices than previously. We demonstrate the efficiency of the approach by calculating the sublattice magnetization M_s of the two-dimensional Heisenberg model to high precision, using systems with up to 256*256 spins. Extrapolating the results to the thermodynamic limit gives M_s=0.30743(1). We also discuss optimized variational amplitude-product states, which were used as trial states in the projector simulations, and compare results of projecting different types of trial states.

cond-mat.str-el↗

arXiv2006

Perfect Tempering

Multimodal structures in the sampling density (e.g. two competing phases) can be a serious problem for traditional Markov Chain Monte Carlo (MCMC), because correct sampling of the different structures can only be guaranteed for infinite sampling time. Samples may not decouple from the initial configuration for a long time and autocorrelation times may be hard to determine. We analyze a suitable modification (C. J. Geyer and E. A. Thompson, J. Amer. Statist. Assoc., 90, 909, 1995) of the simulated tempering idea (E. Marinari and G. Parisi, Europhys. Lett. 19, 451, 1992), which has orders of magnitude smaller autocorrelation times for multimodal sampling densities and which samples all peaks of multimodal structures according to their weight. The method generates exact, i.e. uncorrelated, samples and thus gives access to reliable error estimates. Exact tempering is applicable to arbitrary (continuous or discreet) sampling densities and moreover presents a possibility to calculate integrals over the density (e.g. the partition function for the Boltzmann distribution), which are not accessible by usual MCMC.

physics.data-an↗

arXiv2006

Creation and destruction of a spin gap in weakly coupled quarter-filled ladders

We investigate weakly coupled quarter-filled ladders with model parameters relevant for NaV_2O_5 using density-matrix renormalization group calculations on an extended Hubbard model coupled to the lattice. NaV2O5 exhibits super-antiferroelectric charge order with a zigzag pattern on each ladder. We show that this order, with a periodicity of four ladders, causes a spin dimerization along the ladder and a corresponding spin gap of the same magnitude as that observed experimentally. The spin gap is destroyed again at large charge order due to a restructuring of the spins. An analysis of an effective spin model predicts a re-creation of the gap by inter-ladder singlets when the charge order increases further.

cond-mat.str-el↗

arXiv2005

Aspects of the FM Kondo Model: From Unbiased MC Simulations to Back-of-an-Envelope Explanations

Effective models are derived from the ferromagnetic Kondo lattice model with classical corespins, which greatly reduce the numerical effort. Results for these models are presented. They indicate that double exchange gives the correct order of magnitude and the correct doping dependence of the Curie temperature. Furthermore, we find that the jump in the particle density previously interpreted as phase separation is rather explained by ferromagnetic polarons.

cond-mat.str-el↗

arXiv2005

Ferromagnetic polarons in the one-dimensional ferromagnetic Kondo model with quantum mechanical S=3/2 core spins

We present an extensive numerical study of the ferromagnetic Kondo lattice model with quantum mechanical S=3/2 core spins. We treat one orbital per site in one dimension using the density matrix renormalization group and include on-site Coulomb repulsion between the electrons. We examine parameters relevant to manganites, treating the range of low to intermediate doping, 0<x<0.5. In particular, we investigate whether quantum fluctuations favor phase separation over the ferromagnetic polarons observed in a model with classical core spins. We obtain very good agreement of the quantum model with previous results for the classical model, finding separated polarons which are repulsive at short distance for finite t_2g superexchange J'. Taking on-site Coulomb repulsion into account, we observe phase separation for small but finite superexchange J', while for larger J' polarons are favored in accordance with simple energy considerations previously applied to classical spins. We discuss the interpretation of compressibilities and present a phase diagram with respect to doping and the t_2g superexchange parameter J' with and without Coulomb repulsion.

cond-mat.str-el↗

arXiv2005

Single-particle spectral function of quarter-filled ladder systems

We study the single-particle properties of quarter-filled ladder systems such as sodium vanadate by means of a recently developed generalization of the variational cluster perturbation theory to extended Hubbard models. We find a homogeneous antiferromagnetic insulating phase for nearest-neighbor repulsions smaller than a critical value, without any metallic phase for small repulsions. Different from C-DMFT and LDA considerations, the inclusion of diagonal hopping within a ladder has little effect on the bonding bands, while flattening and shifting the antibonding bands. In the low-temperature charge-ordered phase, the spectrum depends on whether the ordering is driven by the Coulomb repulsion or by the coupling to a static lattice distortion. The small change of the experimentally observed gap upon charge ordering implies that the lattice coupling plays an important role in this ordering. Inter-ladder coupling is straightforward to include within our method. We show that it has only a minor effect on the spectral function. The numerically calculated spectra show good agreement with experimental angle-resolved photo-emission data.

cond-mat.str-el↗

arXiv2005

Charge order induced by electron-lattice interaction in NaV2O5

We present Density Matrix Renormalization Group calculations of the ground-state properties of quarter-filled ladders including static electron-lattice coupling. Isolated ladders and two coupled ladders are considered, with model parameters obtained from band-structure calculations for $α^\prime$-NaV$_2$O$_5$. The relevant Holstein coupling to the lattice causes static out-of-plane lattice distortions, which appear concurrently with a charge-ordered state and which exhibit the same zigzag pattern observed in experiments. The inclusion of electron-lattice coupling drastically reduces the critical nearest-neighbor Coulomb repulsion $V_c$ needed to obtain the charge-ordered state. No spin gap is present in the ordered phase. The charge ordering is driven by the Coulomb repulsion and the electron-lattice interaction. With electron-lattice interaction, coupling two ladders has virtually no effect on $V_c$ or on the characteristics of the charge-ordered phase. At $V=0.46\eV$, a value consistent with previous estimates, the lattice distortion, charge gap, charge order parameter, and the effective spin coupling are in good agreement with experimental data for NaV$_2$O_5$.

cond-mat.str-el↗

arXiv2004

Ferromagnetic Polarons, Phase Separation, Stripes and Polaron Lattice: The two- and three-dimensional ferromagnetic Kondo Model

We investigate the two- and three-dimensional ferromagnetic Kondo lattice model by unbiased Monte Carlo simulations. A phase diagram for the two-dimensional model is presented, in which the stability of magnetic order and ferromagnetic polarons is examined with respect to the antiferromagnetic superexchange J' and temperature. The Monte Carlo simulations reveal that J' > 0.02 strengthens individual polarons while small J' < 0.02 favors larger clusters and phase separation except for small doping. Lowering the temperature stabilizes ferromagnetic polarons for realistic J' > 0.01, while phase separation is only favored for very small J' < 0.01. Our Monte Carlo simulations show that low temperatures can lead to diagonal or vertical stripes depending on J'. Simulations for three-dimensional systems yield ferromagnetic polarons, which form a `polaron lattice' at higher doping levels 0.2 < x < 0.23, when independent polarons do no longer fit into the system. No tendency to phase separation is observed in three dimensions.

cond-mat.str-el↗

arXiv2004

Optical properties, electron-phonon coupling, and Raman scattering of vanadium ladder compounds

The electronic structure of two V-based ladder compounds, the quarter-filled NaV$_2$O$_5$ in the symmetric phase and the iso-structural half-filled CaV$_2$O$_5$ is investigated by ab initio calculations. Based on the bandstructure we determine the dielectric tensor $ε(ω)$ of these systems in a wide energy range. The frequencies and eigenvectors of the fully symmetric A$_{g}$ phonon modes and the corresponding electron-phonon and spin-phonon coupling parameters are also calculated from first-principles. We determine the Raman scattering intensities of the A$_g$ phonon modes as a function of polarization and frequency of the exciting light. All results, i.e. shape and magnitude of the dielectric function, phonon frequencies and Raman intensities show very good agreement with available experimental data.

cond-mat.other↗

arXiv2004

Polaronic Aspects of the two-dimensional Ferromagnetic Kondo Model

The 2D ferromagnetic Kondo model with classical corespins is studied for a hole doping up to x = 0.125 via unbiased Monte Carlo (MC) simulations. A canonical algorithm for finite temperatures is developed. We show that with realistic parameters for the manganites and at low temperatures, the double-exchange mechanism does not lead to phase separation on a two-dimensional lattice but rather stabilizes individual ferromagnetic polarons. A detailed analysis of unbiased MC results reveals that the polarons can be treated as independent particles. It is found that a simple polaron model perfectly describes the physics of the FM Kondo model. The ferromagnetic polaron picture provides an obvious explanation for the pseudogap in the one-particle spectral function $A_k(ω)$ observed in the FM Kondo model.

cond-mat.str-el↗

arXiv2004

Finite-temperature investigation of quarter filled ladder systems

We investigate charge ordering in a quarter-filled ladder at finite temperature by determinantal Quantum Monte Carlo. The sign problem is moderate in a wide range of model parameters relevant for NaV2O5. The charge order parameter exhibits a crossover as a function of inverse temperature on finite systems. Above a critical nearest neighbor Coulomb repulsion, the correlation length grows exponentially with inverse temperature, indicative of the ordered phase at T=0. We find a clear single-particle gap manifesting itself in a flat n(μ) dependence at large nearest neighbor Coulomb repulsion.

cond-mat.str-el↗