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The absence of screening of the non-local Coulomb interaction in Dirac systems at charge neutrality leads to the breakdown of the Fermi liquid and divergence of the Fermi velocity. On the other hand, Mott Hubbard physics and the concomitant formation of local moments is dominated by the local effective Hubbard interaction. Using quantum Monte Carlo methods combined with stochastic analytical continuation, we compute the single particle spectral function of fermions on the honeycomb lattice for a realistic interaction that includes both the Hubbard interaction and long-ranged Coulomb repulsion. To a first approximation, we find that the generic high-energy features such as the formation of the upper Hubbard band are independent of the long-ranged Coulomb repulsion and determined mostly by the local effective Hubbard interaction. The sub-leading effects of adding the long-range interaction include an enhancement of the bandwidth and a decrease of the spin-polaron quasi-particle weight and lifetime., Comment: 8 pages, 6 figures

We present a computational framework to identify Hamiltonians of interacting quantum many-body systems that host non-ergodic excited states. We combine quantum Monte Carlo simulations with the recently proposed eigenstate-to-Hamiltonian construction, which maps the ground state of a specified parent Hamiltonian to a single non-ergodic excited state of a new derived Hamiltonian. This engineered Hamiltonian contains non-trivial, systematically-obtained, and emergent features that are responsible for its non-ergodic properties. We demonstrate this approach by applying it to quantum many-body scar states where we discover a previously unreported family of Hamiltonians with spatially oscillating spin exchange couplings that host scar-like properties, including revivals in the quantum dynamics, and towers in the inverse participation ratio; and to many-body localization, where we find a two-dimensional Hamiltonian with correlated disorder that exhibits non-ergodic scaling of the participation entropy and inverse participation ratios of order unity. The method can be applied to other known ground states to discover new quantum many-body systems with non-ergodic excited states., Comment: (6+\epsilon) pages with 4 figures, and the supplementary material

The Algorithms for Lattice Fermions package provides a general code for the finite-temperature and projective auxiliary-field quantum Monte Carlo algorithm. The code is engineered to be able to simulate any model that can be written in terms of sums of single-body operators, of squares of single-body operators and single-body operators coupled to a bosonic field with given dynamics. The package includes five pre-defined model classes: SU(N) Kondo, SU(N) Hubbard, SU(N) t-V and SU(N) models with long range Coulomb repulsion on honeycomb, square and N-leg lattices, as well as $Z_2$ unconstrained lattice gauge theories coupled to fermionic and $Z_2$ matter. An implementation of the stochastic Maximum Entropy method is also provided. One can download the code from our Git instance at https://git.physik.uni-wuerzburg.de/ALF/ALF/-/tree/ALF-2.4 and sign in to file issues., Comment: 126 pages, 12 figures. v7: update do ALF 2.4. Submission to SciPost. This article supersedes arXiv:1704.00131

In conventional quasi-one-dimensional antiferromagnets with quantum spins, magnetic excitations are carried by either magnons or spinons in different energy regimes: they do not coexist independently, nor could they interact with each other. In this Letter, by combining inelastic neutron scattering, quantum Monte Carlo simulations and Random Phase Approximation calculations, we report the discovery and discuss the physics of the coexistence of magnons and spinons and their interactions in Botallackite-Cu2(OH)3Br. This is a unique quantum antiferromagnet consisting of alternating ferromagnetic and antiferromagnetic Spin-1/2 chains with weak inter-chain couplings. Our study presents a new paradigm where one can study the interaction between two different types of magnetic quasiparticles, magnons and spinons., Comment: Accepted by PRL

Hesselmann {\it et al}.~question one of our conclusions, namely, the suppression of Fermi velocity at the Gross-Neveu critical point for the specific case of vanishing long-range interactions and at zero energy. The possibility they raise could occur in any finite-size extrapolation of numerical data. While we cannot definitively rule out this possibility, we provide mathematical bounds on its likelihood., Comment: 5 pages, 1 figure; in accordance with the guidelines provided by Science, this is the version of the article as submitted by the authors to Science before peer review or editing. The version of record is available online at https://dx.doi.org/10.1126/science.aav8877

The role of electron-electron interactions on two-dimensional Dirac fermions remains enigmatic. Using a combination of nonperturbative numerical and analytical techniques that incorporate both the contact and long-range parts of the Coulomb interaction, we identify the two previously discussed regimes: a Gross-Neveu transition to a strongly correlated Mott insulator, and a semi-metallic state with a logarithmically diverging Fermi velocity accurately described by the random phase approximation. Most interestingly, experimental realizations of Dirac fermions span the crossover between these two regimes providing the physical mechanism that masks this velocity divergence. We explain several long-standing mysteries including why the observed Fermi velocity in graphene is consistently about 20 percent larger than the best values calculated using ab initio and why graphene on different substrates show different behavior., Comment: 11 pages, 4 figures

Using Quantum Monte Carlo simulations, we study a series of models of fermions coupled to quantum Ising spins on a square lattice with $N$ flavors of fermions per site for $N=1,2$ and $3$. The models have an extensive number of conserved quantities but are not integrable, and have rather rich phase diagrams consisting of several exotic phases and phase transitions that lie beyond Landau-Ginzburg paradigm. In particular, one of the prominent phase for $N>1$ corresponds to $2N$ gapless Dirac fermions coupled to an emergent $\mathbb{Z}_2$ gauge field in its deconfined phase. However, unlike a conventional $\mathbb{Z}_2$ gauge theory, we do not impose the `Gauss's Law' by hand and instead, it emerges due to spontaneous symmetry breaking. Correspondingly, unlike a conventional $\mathbb{Z}_2$ gauge theory in two spatial dimensions, our models have a finite temperature phase transition associated with the melting of the order parameter that dynamically imposes the Gauss's law constraint at zero temperature. By tuning a parameter, the deconfined phase undergoes a transition into a short range entangled phase, which corresponds to N\'eel/Superconductor for $N=2$ and a Valence Bond Solid for $N=3$. Furthermore, for $N=3$, the Valence Bond Solid further undergoes a transition to a N\'eel phase consistent with the deconfined quantum critical phenomenon studied earlier in the context of quantum magnets., Comment: 16 Pages, 19 Figures

Interaction-driven topological phase transitions in Dirac semimetals are investigated by means of large-scale quantum Monte Carlo (QMC) simulations. The interaction among Dirac fermions is introduced by coupling them to Ising spins that realize the quantum dynamics of the two-dimensional transverse field Ising model. The ground state phase diagram, in which the tuning parameters are the transverse field and the coupling between fermion and Ising spins, is determined. At weak and intermediate coupling, a second-order Ising quantum phase transition and a first-order topological phase transition between two topologically distinct Dirac semimetals are observed. Interestingly, at the latter, the Dirac points smear out to form nodal lines in the Brillouin zone, and collective bosonic fluctuations with SO(4) symmetry are strongly enhanced. At strong coupling, these two phase boundaries merge into a first-order transition., Comment: 5 pages, 6 figures

The one-dimensional Holstein model and its generalizations have been studied extensively to understand the effects of electron-phonon interaction. The half-filled case is of particular interest, as it describes a transition from a metallic phase with a spin gap due to attractive backscattering to a Peierls insulator with charge-density-wave (CDW) order. Our quantum Monte Carlo results support the existence of a metallic phase with dominant power-law charge correlations, as described by the Luther-Emery fixed point. We demonstrate that for Holstein and also for purely fermionic models the spin gap significantly complicates finite-size numerical studies, and explains inconsistent previous results for Luttinger parameters and phase boundaries. On the other hand, no such complications arise in spinless models. The correct low-energy theory of the spinful Holstein model is argued to be that of singlet bipolarons with a repulsive, mutual interaction. This picture naturally explains the existence of a metallic phase, but also implies that gapless Luttinger liquid theory is not applicable., Comment: 17 pages, 18 figures, final version

Using quantum Monte Carlo simulations along with higher-order spin-wave theory, bond-operator and strong-coupling expansions, we analyse the dynamical spin structure factor of the spin-half Heisenberg model on the square-lattice bilayer. We identify distinct contributions from the low-energy Goldstone modes in the magnetically ordered phase and the gapped triplon modes in the quantum disordered phase. In the antisymmetric (with respect to layer inversion) channel, the dynamical spin structure factor exhibits a continuous evolution of spectral features across the quantum phase transition, connecting the two types of modes. Instead, in the symmetric channel we find a depletion of the spectral weight when moving from the ordered to the disordered phase. While the dynamical spin structure factor does not exhibit a well-defined distinct contribution from the amplitude (or Higgs) mode in the ordered phase, we identify an only marginally-damped amplitude mode in the dynamical singlet structure factor, obtained from interlayer bond correlations, in the vicinity of the quantum critical point. These findings provide quantitative information in direct relation to possible neutron or light scattering experiments in a fundamental two-dimensional quantum-critical spin system., Comment: 19 pages, 15 figures

The question of whether electron-electron interactions can drive a metal to insulator transition in graphene under realistic experimental conditions is addressed. Using three representative methods to calculate the effective long-range Coulomb interaction between $\pi$-electrons in graphene and solving for the ground state using quantum Monte Carlo methods, we argue that without strain, graphene remains metallic and changing the substrate from SiO$_2$ to suspended samples hardly makes any difference. In contrast, applying a rather large -- but experimentally realistic -- uniform and isotropic strain of about $15\%$ seems to be a promising route to making graphene an antiferromagnetic Mott insulator., Comment: Updated version: 6 pages, 3 figures

We study the half-filled Hubbard model on a one-parameter family of vortex-full square lattices ranging from the isotropic case to weakly coupled Hubbard dimers. The ground-state phase diagram consists of four phases: A semi-metal and a band insulator which are connected to the weak-coupling limit, and a magnetically ordered N\'eel phase and a valence bond crystal (VBC) which are linked to the strong-coupling Mott limit. The phase diagram is obained by quantum Monte Carlo (QMC) and continuous unitary transformations (CUTs). The CUT is performed in a two-step process: Non-perturbative graph-based CUTs are used in the Mott insulating phase to integrate out charge fluctuations. The resulting effective spin model is tackled by perturbative CUTs about the isolated dimer limit yielding the breakdown of the VBC by triplon condensation. We find three scenarios when varying the interaction for a fixed anisotropy of hopping amplitudes: i) one direct phase transition from N\'eel to semi-metal, ii) two phase transitions VBC to N\'eel and N\'eel to semi-metal, or iii) a smooth crossover from VBC to the band insultor. Our results are consistent with the absence of spin-liquid phases in the whole phase diagram.

We determine the phase diagram of the Kane-Mele model with a long-range Coulomb interaction using an exact quantum Monte Carlo method. Long-range interactions are expected to play a role in honeycomb materials because the vanishing density of states in the semimetallic weak-coupling phase suppresses screening. According to our results, the Kane-Mele-Coulomb model supports the same phases as the Kane-Mele-Hubbard model. The nonlocal part of the interaction promotes short-range sublattice charge fluctuations, which compete with antiferromagnetic order driven by the onsite repulsion. Consequently, the critical interaction for the magnetic transition is significantly larger than for the purely local Hubbard repulsion. Our numerical data are consistent with $SU(2)$ Gross-Neveu universality for the semimetal to antiferromagnet transition, and with 3D XY universality for the quantum spin Hall to antiferromagnet transition., Comment: 9 pages, 7 figures

Topological insulators have become one of the most active research areas in condensed matter physics. This article reviews progress on the topic of electronic correlations effects in the two-dimensional case, with a focus on systems with intrinsic spin-orbit coupling and numerical results. Topics addressed include an introduction to the noninteracting case, an overview of theoretical models, correlated topological band insulators, interaction-driven phase transitions, topological Mott insulators and fractional topological states, correlation effects on helical edge states, and topological invariants of interacting systems., Comment: 33 pages, 20 figures; invited Topical Review (published version)

We investigate metamagnetic transitions in models for heavy fermions by considering the doped Kondo lattice model in two dimensions. Results are obtained within the framework of dynamical mean field and dynamical cluster approximations. Universal magnetization curves for different temperatures and Kondo couplings develop upon scaling with the lattice coherence temperature. Furthermore, the coupling of the local moments to the magnetic field is varied to take into account the different Land\'e factors of localized and itinerant electrons. The competition between the lattice coherence scale and the Zeeman energy scale allows for two interpretations of the metamagnetism in heavy fermions: Kondo breakdown or Lifshitz transitions. By tracking the single-particle residue through the transition, we can uniquely conclude in favor of the Lifshitz transition scenario. In this scenario, a quasiparticle band drops below the Fermi energy which leads to a change in topology of the Fermi surface., Comment: 8 pages, 7 figures

The adiabatic insertion of a \pi flux into a quantum spin Hall insulator gives rise to localized spin and charge fluxon states. We demonstrate that \pi fluxes can be used in exact quantum Monte Carlo simulations to identify a correlated Z_2 topological insulator using the example of the Kane-Mele-Hubbard model. In the presence of repulsive interactions, a \pi flux gives rise to a Kramers doublet of spinon states with a Curie law signature in the magnetic susceptibility. Electronic correlations also provide a bosonic mode of magnetic excitons with tunable energy that act as exchange particles and mediate a dynamical interaction of adjustable range and strength between spinons. \pi fluxes can therefore be used to build models of interacting spins. This idea is applied to a three-spin ring and to one-dimensional spin chains. Due to the freedom to create almost arbitrary spin lattices, correlated topological insulators with \pi fluxes represent a novel kind of quantum simulator potentially useful for numerical simulations and experiments., Comment: 12 pages, 12 figures, published version

We study the two-dimensional Kane-Mele-Hubbard model at half filling by means of quantum Monte Carlo simulations. We present a refined phase boundary for the quantum spin liquid. The topological insulator at finite Hubbard interaction strength is adiabatically connected to the groundstate of the Kane-Mele model. In the presence of spin-orbit coupling, magnetic order at large Hubbard U is restricted to the transverse direction. The transition from the topological band insulator to the antiferromagnetic Mott insulator is in the universality class of the three-dimensional XY model. The numerical data suggest that the spin liquid to topological insulator and spin liquid to Mott insulator transitions are both continuous., Comment: 13 pages, 10 figures; final version; new Figs. 4(b) and 8(b)

We investigate electronic correlation effects on edge states of quantum spin-Hall insulators within the Kane-Mele-Hubbard model by means of quantum Monte Carlo simulations. Given the U(1) spin symmetry and time-reversal invariance, the low-energy theory is the helical Tomanaga-Luttinger model, with forward scattering only. For weak to intermediate interactions, this model correctly describes equal-time spin and charge correlations, including their doping dependence. As apparent from the Drude weight, bulk states become relevant in the presence of electron-electron interactions, rendering the forward-scattering model incomplete. Strong correlations give rise to slowly decaying transverse spin fluctuations, and inelastic spin-flip scattering strongly modifies the single-particle spectrum, leading to graphene-like edge state signatures. The helical Tomanaga-Luttinger model is completely valid only asymptotically in the weak-coupling limit., Comment: 5 pages, 5 figures (modified version with additional data)

We report on the results of a high-resolution angle-resolved photoemission (ARPES) study on the ordered surface alloy CePt5. The temperature dependence of the spectra show the formation of the coherent low-energy heavy-fermion band near the Fermi level. This experimental data is supported by a multi-band model calculation in the framework of the dynamical mean field theory (DMFT)., Comment: 4 pages, 4 figures. Accepted for publication in Phys. Rev. Lett

We consider the Kane-Mele model with spin-orbit coupling supplemented by a Hubbard U term. On the basis of projective auxiliary field quantum Monte Carlo simulations on lattice sizes up to 15 x 15, we map out the phase diagram. The quantum spin-liquid state found in the Hubbard model is shown to be robust against weak spin-orbit interaction, and is not adiabatically connected to the spin-Hall insulating state. Beyond a critical value of U > U_c both states are unstable toward magnetic ordering. Within the quantum spin-Hall state we study the spin, charge and single-particle dynamics of the helical Luttinger liquid by retaining the Hubbard interaction only on the edge of a ribbon. The Hubbard interaction greatly suppresses charge currents along the edge, promotes edge magnetism, but leaves the single-particle signatures of the helical liquid intact., Comment: 4 pages, 6 figures; to appear in PRL

Inspired by recent experiments on 3He films between one and two atoms thick, we consider a bilayer Hubbard model on a triangular lattice. Our results are obtained in the framework of a cluster dynamical mean-field calculation with a quantum Monte Carlo impurity solver. For appropriate model parameters, we observe an enhancement of the effective mass as the first layer approaches integer filling and the second remains only partially filled. At finite temperatures, this increase of the effective mass -- or, equivalently, the decrease of the coherence temperature -- leads to a crossover to a state where the first layer fermions localize, drop out of the Luttinger volume, and generate essentially free local moments. This finite temperature behavior is shown to be robust against the cluster size above some critical temperature. The zero temperature phase diagram, however, depends on the cluster topology. In particular, for clusters with an even number of unit cells, the growth of the effective mass is cut off by a first-order, orbital-selective Mott transition., Comment: 8 pages, 9 figures

We consider asymmetric spin-1/2 two-leg ladders with non-equal antiferromagnetic (AF) couplings J_|| and \kappa J_|| along legs (\kappa <= 1) and ferromagnetic rung coupling, J_\perp. This model is characterized by a gap \Delta in the spectrum of spin excitations. We show that in the large J_\perp limit this gap is equivalent to the Haldane gap for the AF spin-1 chain, irrespective of the asymmetry of the ladder. The behavior of the gap at small rung coupling falls in two different universality classes. The first class, which is best understood from the case of the conventional symmetric ladder at \kappa=1, admits a linear scaling for the spin gap \Delta ~ J_\perp. The second class appears for a strong asymmetry of the coupling along legs, \kappa J_|| << J_\perp << J_|| and is characterized by two energy scales: the exponentially small spin gap \Delta ~ J_\perp \exp(-J_|| / J_\perp), and the bandwidth of the low-lying excitations induced by a Suhl-Nakamura indirect exchange ~ J_\perp^2 /J_|| . We report numerical results obtained by exact diagonalization, density matrix renormalization group and quantum Monte Carlo simulations for the spin gap and various spin correlation functions. Our data indicate that the behavior of the string order parameter, characterizing the hidden AF order in Haldane phase, is different in the limiting cases of weak and strong asymmetry. On the basis of the numerical data, we propose a low-energy theory of effective spin-1 variables, pertaining to large blocks on a decimated lattice., Comment: 18 pages, 11 figures

We report the results of extensive dynamical cluster approximation calculations, based on a quantum Monte Carlo solver, for the two-dimensional Kondo lattice model. Our particular cluster implementation renders possible the simulation of spontaneous antiferromagnetic symmetry breaking. By explicitly computing the single-particle spectral function both in the paramagnetic and antiferromagnetic phases, we follow the evolution of the Fermi surface across this magnetic transition. The results, computed for clusters up to 16 orbitals, show clear evidence for the existence of three distinct Fermi surface topologies. The transition from the paramagnetic metallic phase to the antiferromagnetic metal is continuous; Kondo screening does not break down and we observe a back-folding of the paramagnetic heavy fermion band. Within the antiferromagnetic phase and when the ordered moment becomes large the Fermi surface evolves to one which is adiabatically connected to a Fermi surface where the local moments are frozen in an antiferromagnetic order., Comment: 13 pages, 16 figures

At sufficiently low temperatures, condensed-matter systems tend to develop order. An exception are quantum spin-liquids, where fluctuations prevent a transition to an ordered state down to the lowest temperatures. While such states are possibly realized in two-dimensional organic compounds, they have remained elusive in experimentally relevant microscopic two-dimensional models. Here, we show by means of large-scale quantum Monte Carlo simulations of correlated fermions on the honeycomb lattice, a structure realized in graphene, that a quantum spin-liquid emerges between the state described by massless Dirac fermions and an antiferromagnetically ordered Mott insulator. This unexpected quantum-disordered state is found to be a short-range resonating valence bond liquid, akin to the one proposed for high temperature superconductors. Therefore, the possibility of unconventional superconductivity through doping arises. We foresee its realization with ultra-cold atoms or with honeycomb lattices made with group IV elements., Comment: 42 pages, 4 figures in the main text, 11 figures in the Supplementary Information

We consider models of heavy fermions in the strong coupling or local moment limit and include phonon degrees of freedom on the conduction electrons. Due to the large mass or low coherence temperature of the heavy fermion state, it is shown that such a regime is dominated by vertex corrections which leads to the complete failure of the Migdal theorem. Even at weak electron-phonon couplings, binding of the conduction electrons competes with the Kondo effect and substantially reduces the coherence temperature, ultimately leading to the Kondo breakdown. Those results are obtained using a combination of the slave boson method and Migdal-Eliashberg approximation as well as the dynamical mean-field theory approximation., Comment: 13 pages, 19 figures; added Ref.7 and comment on the scenario in which phonons couple to the f orbitals

Inspired by recent experiments on bilayer 3He, we consider a bilayer Hubbard model on a triangular lattice. For appropriate model parameters, we observe a band-selective Mott transition at a critical chemical potential, mu_c, corresponding to the solidification of the fermions in the first layer. The growth of the effective mass on the metallic side (mu < mu_c) is cut off by a first order transition in which the first layer fermions drop out of the Luttinger volume and their spin degrees of freedom become locked in a spin singlet state. These results are obtained from a cluster dynamical mean-field calculation on an eight-site cluster with a quantum Monte Carlo cluster solver., Comment: 4 + epsilon pages, 6 figures

It is shown that the semimetallic state of the two-dimensional honeycomb lattice with a point-like Fermi surface is unstable towards a canted antiferromagnetic insulator upon application of an in-plane magnetic field. This instability is already present at the mean-field level; the magnetic field shifts the up- and the down-spin cones in opposite directions thereby generating a finite density of states at the Fermi surface and a perfect nesting between the up- and the down-spin Fermi sheets. This perfect nesting triggers a canted antiferromagnetic insulating state. Our conclusions, based on mean-field arguments, are confirmed by auxiliary field projective quantum Monte Carlo methods on lattices up to $12 \times 12$ unit cells., Comment: 7 pages, 8 figures

We use a recently developed extension of the weak coupling diagrammatic determinantal quantum Monte Carlo method to investigate the spin, charge and single particle spectral functions of the one-dimensional quarter-filled Holstein model with phonon frequency $\omega_0 = 0.1 t$. As a function of the dimensionless electron-phonon coupling we observe a transition from a Luttinger to a Luther-Emery liquid with dominant $2k_f$ charge fluctuations. Emphasis is placed on the temperature dependence of the single particle spectral function. At high temperatures and in both phases it is well accounted for within a self-consistent Born approximation. In the low temperature Luttinger liquid phase we observe features which compare favorably with a bosonization approach retaining only forward scattering. In the Luther-Emery phase, the spectral function at low temperatures shows a quasiparticle gap which matches half the spin gap whereas at temperatures above which this quasiparticle gap closes, characteristic features of the Luttinger liquid model are apparent. Our results are based on lattice simulations on chains up to L=20 for two-particle properties and on CDMFT calculations with clusters up to 12 sites for the single-particle spectral function., Comment: 10 pages, 9 figures

We report the results of dynamical mean field calculations for the metallic Kondo lattice model subject to an applied magnetic field. High-quality spectral functions reveal that the picture of rigid, hybridized bands, Zeeman-shifted in proportion to the field strength, is qualitatively correct. We find evidence of a zero-temperature magnetization plateau, whose onset coincides with the chemical potential entering the spin up hybridization gap. The plateau appears at the field scale predicted by (static) large-N mean field theory and has a magnetization value consistent with that of x=1-n_c spin-polarized heavy holes, where n_c < 1 is the conduction band filling of the noninteracting system. We argue that the emergence of the plateau at low temperature marks the onset of quasiparticle coherence., Comment: 8 pages, 6 figures

We investigate the charge- and spin dynamical structure factors for the 2D one-band Hubbard model in the strong coupling regime within an extension of the Dynamical Cluster Approximation (DCA) to two-particle response functions. The full irreducible two-particle vertex with three momenta and frequencies is approximated by an effective vertex dependent on the momentum and frequency of the spin/charge excitation. In the spirit of the DCA, the effective vertex is calculated with quantum Monte Carlo methods on a finite cluster. On the basis of a comparison with high temperature auxiliary field quantum Monte Carlo data we show that near and beyond optimal doping, our results provide a consistent overall picture of the interplay between charge, spin and single-particle excitations., Comment: 8 pages, 11 figures

We use the dynamical cluster approximation, with a quantum Monte Carlo cluster solver on clusters of up to 16 orbitals, to investigate the evolution of the Fermi surface across the magnetic order-disorder transition in the two-dimensional doped Kondo lattice model. In the paramagnetic phase we observe the generic hybridized heavy fermion band structure with large Luttinger volume. In the antiferromagnetic phase, the heavy fermion band drops below the Fermi surface giving way to hole pockets centered around k=(pi/2,pi/2) and equivalent points. In this phase Kondo screening does not break down but the topology of the resulting Fermi surface is that of a spin-density wave approximation in which the localized spins are frozen., Comment: 5 pages, 5 figures, v3 text restructured and results clarified

We determine the dynamical dimer correlation functions of quantum dimer models at the Rokhsar-Kivelson point on the bipartite square and cubic lattices and the non-bipartite triangular lattice. Based on an algorithmic idea by Henley, we simulate a stochastic process of classical dimer configurations in continuous time and perform a stochastic analytical continuation to obtain the dynamical correlations in momentum space and the frequency domain. This approach allows us to observe directly the dispersion relations and the evolution of the spectral intensity within the Brillouin zone beyond the single-mode approximation. On the square lattice, we confirm analytical predictions related to soft modes close to the wavevectors (pi,pi) and (pi,0) and further reveal the existence of shadow bands close to the wavevector (0,0). On the cubic lattice the spectrum is also gapless but here only a single soft mode at (pi,pi,pi) is found, as predicted by the single mode approximation. The soft mode has a quadratic dispersion at very long wavelength, but crosses over to a linear behavior very rapidly. We believe this to be the remnant of the linearly dispersing "photon" of the Coulomb phase. Finally the triangular lattice is in a fully gapped liquid phase where the bottom of the dimer spectrum exhibits a rich structure. At the M point the gap is minimal and the spectral response is dominated by a sharp quasiparticle peak. On the other hand, at the X point the spectral function is much broader. We sketch a possible explanation based on the crossing of the coherent dimer excitations into the two-vison continuum., Comment: 16 pages, 7 figures, published version

Gaussian Quantum Monte Carlo (GQMC) is a stochastic phase space method for fermions with positive weights. In the example of the Hubbard model close to half filling it fails to reproduce all the symmetries of the ground state leading to systematic errors at low temperatures. In a previous work [Phys. Rev. B {\bf 72}, 224518 (2005)] we proposed to restore the broken symmetries by projecting the density matrix obtained from the simulation onto the ground state symmetry sector. For ground state properties, the accuracy of this method depends on a {\it large overlap} between the GQMC and exact density matrices. Thus, the method is not rigorously exact. We present the limits of the approach by a systematic study of the method for 2 and 3 leg Hubbard ladders for different fillings and on-site repulsion strengths. We show several indications that the systematic errors stem from non-vanishing boundary terms in the partial integration step in the derivation of the Fokker-Planck equation. Checking for spiking trajectories and slow decaying probability distributions provides an important test of the reliability of the results. Possible solutions to avoid boundary terms are discussed. Furthermore we compare results obtained from two different sampling methods: Reconfiguration of walkers and the Metropolis algorithm., Comment: 11 pages, 14 figures, revised version, new title

We consider a spin-1/2 ladder with a ferromagnetic rung coupling J_\perp and inequivalent chains. This model is obtained by a twist (\theta) deformation of the ladder and interpolates between the isotropic ladder (\theta=0) and the SU(2) ferromagnetic Kondo necklace model (\theta=\pi). We show that the ground state in the (\theta,J_\perp) plane has a finite string order parameter characterising the Haldane phase. Twisting the chain introduces a new energy scale, which we interpret in terms of a Suhl-Nakamura interaction. As a consequence we observe a crossover in the scaling of the spin gap at weak coupling from \Delta/J_\| \propto J_\perp/J_\| for \theta < \theta_c \simeq 8\pi/9 to \Delta/J_\| \propto (J_\perp/J_\|)^2 for \theta > \theta_c. Those results are obtained on the basis of large scale Quantum Monte Carlo calculations., Comment: 4 pages

We extend the weak-coupling diagrammatic determinantal algorithm to projective schemes as well as to the inclusion of phonon degrees of freedom. The projective approach provides a very efficient algorithm to access zero temperature properties. To implement phonons, we integrate them out in favor of a retarded density-density interaction and simulate the resulting purely electronic action with the weak-coupling diagrammatic determinantal algorithm. Both extensions are tested within the dynamical mean field approximation for the Hubbard and Hubbard-Holstein models., Comment: 8 pages, 4 figures, final version as appeared in PRB

Strongly interacting systems are known to often spontaneously develop exotic ground states under certain conditions. For instance, spin nematic phases have been discovered in various magnetic models. Such phases, which break spin symmetry but have no net local magnetization, have also been proposed by Nersesyan et al. (J. Phys.: Cond. Matt. 3, 3353 (1991)) in the context of electronic models. We introduce a N-flavor microscopic model that interpolates from the large-N limit, where mean-field is valid and such a nematic phase occurs, to the more realistic N=1 case. By using a sign-free quantum Monte-Carlo, we show the existence of a spin nematic phase (analogous to a spin flux phase) for finite N; when N decreases, quantum fluctuations increase and this phase ultimately disappears in favor of an s-wave superconducting state. We also show that this nematic phase extends up to a finite critical charge doping. Dynamical studies allow us to clarify the Fermi surface property: in the nematic phase at half-filling, it consists of 4 points and the low-energy structure has a Dirac cone-like shape. Under doping, we observe clear signatures of Fermi pockets around these points. This is one of the few examples where numerical simulations show how quantum fluctuations can destroy a large-N phase., Comment: 9 pages, 19 figures. Problem with figures has been fixed

We study single hole dynamics in the bilayer Heisenberg and Kondo Necklace models. Those models exhibit a magnetic order-disorder quantum phase transition as a function of the interlayer coupling J_perp. At strong coupling in the disordered phase, both models have a single-hole dispersion relation with band maximum at p = (\pi,\pi) and an effective mass at this p-point which scales as the hopping matrix element t. In the Kondo Necklace model, we show that the effective mass at p = (\pi,\pi) remains finite for all considered values of J_perp such that the strong coupling features of the dispersion relation are apparent down to weak coupling. In contrast, in the bilayer Heisenberg model, the effective mass diverges at a finite value of J_perp. This divergence of the effective mass is unrelated to the magnetic quantum phase transition and at weak coupling the dispersion relation maps onto that of a single hole doped in a planar antiferromagnet with band maximum at p = (\pi/2,\pi/2). We equally study the behavior of the quasiparticle residue in the vicinity of the magnetic quantum phase transition both for a mobile and static hole. In contrast to analytical approaches, our numerical results do not unambiguously support the fact that the quasiparticle residue of the static hole vanishes in the vicinity of the critical point. The above results are obtained with a generalized version of the loop algorithm to include single hole dynamics on lattice sizes up to 20 X 20., Comment: 12 pages, 13 Figs

In our reply, we show that the objections put forward in cond-mat/0508763 concerning our paper, Phys. Rev. Lett. 93, 136405 (2004), are not valid: (i) There is no orthogonality catastrophe (OC) for our calculations, and it is also generally not ``unpractical'' to avoid it. (ii) The OC does not affect our results., Comment: 1 page, 1 figure, Phys. Rev. Lett. in print; also note cond-mat/0509443

We study the temperature dependence of the single particle spectral function as well as of the dynamical spin and charge structure factors for the one-dimensional Hubbard model using the finite temperature auxiliary field quantum Monte Carlo algorithm. The parameters of our simulations are chosen so to at best describe the low temperature photoemission spectra of the organic conductor TTF-TCNQ. Defining a magnetic energy scale, T_J, which marks the onset of short ranged 2k_f magnetic fluctuations, we conclude that for temperatures T < T_J the ground state features of the single particle spectral function are apparent in the finite temperature data. Above T_J spectral weight transfer over a scale set by the hopping t is observed. In contrast, photoemission data points to a lower energy scale below which spectral weight transfer occurs. Discrepancies between Hubbard model calculations and experiments are discussed., Comment: 6 pages, 7 Figures

Katsnelson submitted his Comment on our paper "Projective Quantum Monte Carlo Method for the Anderson Impurity Model and its Application to Dynamical Mean Field Theory" to Phys. Rev. Lett. in May 2005. We proved in our report that this comment was incorrect since there is no orthogonality catastrophe for our calculation in Phys. Rev. Lett. 93, 136405 (2004) which is for half-filling. Now in cond-mat/0508763, Katsnelson incorporates our proof of the invalidity of his original Comment, based on Friedel's sum rule. Instead, he now claims that the projective quantum Monte Carlo method is "unpractical" off half-filling, overlooking that our calculations off half-filling (R. Arita and K. Held, LT24 conference proceedings and cond-mat/0508639) employ in practice a noninteracting trial Hamiltonian with the same electron density as the interacting Hamiltonian so that there is again no orthogonality catastrophe. Note added. In the revised version of his comment, Katsnelson gives proper credit to our proof. In our reply, we will present the original proof based on the Friedel sum rule. Moreover, we show that the orthogonality catastrophe does not affect our results. Katsnelson's objection is not valid., Comment: no paper, just the clarification. Note added since the comment has been revised

A novel sign-free Monte Carlo method for the Hubbard model has recently been proposed by Corney and Drummond. High precision measurements on small clusters show that ground state correlation functions are not correctly reproduced. We argue that the origin of this mismatch lies in the fact that the low temperature density matrix does not have the symmetries of the Hamiltonian. Here we show that supplementing the algorithm with symmetry projection schemes provides reliable and accurate estimates of ground state properties., Comment: 10 pages, 3 figures

We study the dynamic response of ultracold bosons trapped in one-dimensional optical lattices using Quantum Monte Carlo simulations of the boson Hubbard model with a confining potential. The dynamic structure factor reveals the inhomogeneous nature of the low temperature state, which contains coexisting Mott insulator and superfluid regions. We present new evidence for local quantum criticality and shed new light on the experimental excitation spectrum of 87Rb atoms confined in one dimension., Comment: 4 pages, 5 figures

We investigate the phase diagram of the half-filled SU(N) Hubbard-Heisenberg model with hopping t, exchange J and Hubbard U, on a square lattice. In the large-N limit, and as a function of decreasing values of t/J, the model shows a transition from a d-density wave state to a spin dimerized insulator. A similar behavior is observed at N=6 whereas at N=2 a spin density wave insulating ground state is stabilized. The N=4 model, has a d-density wave ground state at large values of t/J which as a function of decreasing values of t/J becomes unstable to an insulating state with no apparent lattice and spin broken symmetries. In this state, the staggered spin-spin correlations decay as a power-law,resulting in gapless spin excitations at q = (pi,pi). Furthermore, low lying spin modes with small spectral weight are apparent around the wave vectors q = (0,pi) and q = (pi,0). This gapless spin liquid state is equally found in the SU(4) Heisenberg model in the self-adjoint antisymmetric representation. An interpretation of this state in terms of a pi-flux phase is offered. Our results stem from projective (T=0) quantum Monte-Carlo simulations on lattice sizes ranging up to 24 X 24., Comment: 10 pages, 12 figures

We develop a projective quantum Monte Carlo algorithm of the Hirsch-Fye type for obtaining ground state properties of the Anderson impurity model. This method is employed to solve the self-consistency equations of dynamical mean field theory. It is shown that the approach converges rapidly to the ground state so that reliable zero-temperature results are obtained. As a first application, we study the Mott-Hubbard metal-insulator transition of the one-band Hubbard model, reconfirming the numerical renormalization group results., Comment: 4 pages, 4 figures

A doped hole in the two-dimensional half-filled Kondo lattice model with exchange J and hopping t has momentum (pi,pi) irrespective of the coupling J/t. The quasiparticle residue of the doped hole, Z_{(\pi, \pi)}, tracks the Kondo scale, T_K, of the corresponding single impurity model. Those results stem from high precision quantum Monte Carlo simulations on lattices up to 12 X 12. Accounting for small dopings away from half-filling within a rigid band approximation, this result implies that the effective mass of the charge carriers at the Fermi level tracks 1/T_K or equivalently that the coherence temperature T_{coh} \propto T_K. This results is consistent with the large-N saddle point of the SU(N) symmetric Kondo lattice model., Comment: 4 pages, 4 figures

We study the 2D Kondo insulators in a uniform magnetic field using quantum Monte Carlo simulations of the particle-hole symmetric Kondo lattice model and a mean field analysis of the Periodic Anderson model. We find that the field induces a transition to an insulating, antiferromagnetically ordered phase with staggered moment in the plane perpendicular to the field. For fields in excess of the quasi-particle gap, corresponding to a metal in a simple band picture of the periodic Anderson model, we find that the metallic phase is unstable towards the spin density wave type ordering for any finite value of the interaction strength. This can be understood as a consequence of the perfect nesting of the particle and hole Fermi surfaces that emerge as the field closes the gap. We propose a phase diagram and investigate the quasi-particle and charge excitations in the magnetic field. We find good agreement between the mean-field and quantum Monte Carlo results., Comment: 10 pages, 8 figures (revTeX 4), submited to EPJ B

We study the phase diagram of a new model that exhibits a first order transition between s-wave superconducting and antiferromagnetic phases. The model, a generalized Hubbard model augmented with competing spin-spin and pair-pair interactions, was investigated using the projector Quantum Monte Carlo method. Upon varying the Hubbard $U$ from attractive to repulsive we find a first order phase transition between superconducting and antiferromagnetic states., Comment: 4 pages

Using a newly developed hybrid Monte Carlo algorithm for the nearest-neighbor (n.n.) t-J model, we show that antiholons identified in the supersymmetric inverse squared (IS) t-J model are clearly visible in the electron addition spectrum of the n.n. t-J model at J=2t and also for J=0.5t, a value of experimental relevance., Comment: 4 pages, 4 figures

We study spin and charge dynamics of stripes in doped Mott insulators by considering a two-dimensional Hubbard model with N fermion flavors. For N =2 we recover the normal one-band model while for N -> infty a spin density wave mean-field solution. For all band fillings, lattice topologies and N= 4 n the model may be solved by means of Monte Carlo methods without encountering the sign problem. At N=4 and in the vicinity of the Mott insulator, the single particle density of states shows a gap. Within this gap and on rectangular topologies of sizes up to 30 X 12 we find gapless spin collective modes centered around q = (\pi \pm \epsilon_x,\pi \pm \epsilon_y) as well as charge modes centered around q = (\pm 2 \epsilon_x, \pm 2 \epsilon_y), q = (\pm \epsilon_x, \pm \epsilon_y) and q = (0,0). \epsilon_{x,y} depends on the lattice topology and doping., Comment: 4 pages, 5 Figues. Submitted to PRL. Corrected typos and added references

We consider the Kondo lattice model in two dimensions at half filling. In addition to the fermionic hopping integral $t$ and the superexchange coupling $J$ the role of a Coulomb repulsion $U$ in the conduction band is investigated. We find the model to display a magnetic order-disorder transition in the U-J plane with a critical value of J_c which is decreasing as a function of U. The single particle spectral function A(k,w) is computed across this transition. For all values of J > 0, and apart from shadow features present in the ordered state, A(k,w) remains insensitive to the magnetic phase transition with the first low-energy hole states residing at momenta k = (\pm \pi, \pm \pi). As J -> 0 the model maps onto the Hubbard Hamiltonian. Only in this limit, the low-energy spectral weight at k = (\pm \pi, \pm \pi) vanishes with first electron removal-states emerging at wave vectors on the magnetic Brillouin zone boundary. Thus, we conclude that (i) the local screening of impurity spins determines the low energy behavior of the spectral function and (ii) one cannot deform continuously the spectral function of the Mott-Hubbard insulator at J=0 to that of the Kondo insulator at J > J_c. Our results are based on both, T=0 Quantum Monte-Carlo simulations and a bond-operator mean-field theory., Comment: 8 pages, 7 figures. Submitted to PRB