Determinant Quantum Monte Carlo Research Articles

Doping evolution of spin and charge excitations in the Hubbard model

To shed light on how electronic correlations vary across the phase diagram of the cuprate superconductors, we examine the doping evolution of spin and charge excitations in the single-band Hubbard model using determinant quantum Monte Carlo (DQMC). In the single-particle response, we observe that the effects of correlations weaken rapidly with doping, such that one may expect the random phase approximation (RPA) to provide an adequate description of the two-particle response. In contrast, when compared to RPA, we find that significant residual correlations in the two-particle excitations persist up to $40\%$ hole and $15\%$ electron doping (the range of dopings achieved in the cuprates). These fundamental differences between the doping evolution of single- and multi-particle renormalizations show that conclusions drawn from single-particle processes cannot necessarily be applied to multi-particle excitations. Eventually, the system smoothly transitions via a momentum-dependent crossover into a weakly correlated metallic state where the spin and charge excitation spectra exhibit similar behavior and where RPA provides an adequate description.

Geometry dependence of the sign problem in quantum Monte Carlo simulations

The sign problem is the fundamental limitation to quantum Monte Carlo simulations of the statistical mechanics of interacting fermions. Determinant quantum Monte Carlo (DQMC) is one of the leading methods to study lattice models such as the Hubbard Hamiltonian which describe strongly correlated phenomena including magnetism, metal-insulator transitions, and (possibly) exotic superconductivity. Here, we provide a comprehensive dataset on the geometry dependence of the DQMC sign problem for different densities, interaction strengths, temperatures, and spatial lattice sizes. We supplement this data with several observations concerning general trends in the data, including the dependence on spatial volume and how this can be probed by examining decoupled clusters, the scaling of the sign in the vicinity of a particle-hole symmetric point, and the correlation between the total sign and the signs for the individual spin species.

The effects of non-linear electron-phonon interactions on superconductivity and charge-density-wave correlations

Determinant quantum Monte Carlo (DQMC) simulations are used to study non-linear electron-phonon interactions in a two-dimensional Holstein-like model on a square lattice. We examine the impact of non-linear electron-lattice interactions on superconductivity and on Peierls charge-density-wave (CDW) correlations at finite temperatures and carrier concentrations. We find that the CDW correlations are dramatically suppressed with the inclusion of even a small non-linear interaction. Conversely, the effect of the non-linearity on superconductivity is found to be less dramatic at high temperatures; however, we find evidence that the non-linearity is ultimately detrimental to superconductivity. These effects are attributed to the combined hardening of the phonon frequency and a renormalization of the effective linear electron-phonon coupling towards weaker values. These results demonstrate the importance of non-linear interactions at finite carrier concentrations when one is addressing CDW and superconducting order and have implications for experiments that drive the lattice far from equilibrium.

Determinant quantum Monte Carlo study ofd-wave pairing in the plaquette Hubbard hamiltonian

Determinant Quantum Monte Carlo (DQMC) is used to determine the pairing and magnetic response for a Hubbard model built up from four-site clusters -a two-dimensional square lattice consisting of elemental 2x2 plaquettes with hopping $t$ and on-site repulsion $U$ coupled by an inter-plaquette hopping $t' \leq t$. Superconductivity in this geometry has previously been studied by a variety of analytic and numeric methods, with differing conclusions concerning whether the pairing correlations and transition temperature are raised near half-filling by the inhomogeneous hopping or not. For $U/t=4$, DQMC indicates an optimal $t'/t \approx 0.4$ at which the pairing vertex is most attractive. The optimal $t'/t$ increases with $U/t$. We then contrast our results for this plaquette model with a Hamiltonian which instead involves a regular pattern of site energies whose large site energy limit is the three band CuO$_2$ model; we show that there the inhomogeneity rapidly, and monotonically, suppresses pairing.

Finitef-electron bandwidth in a heavy-fermion model

The determinant quantum Monte Carlo (DQMC) method is used to study the effect of nonzero hopping ${t}_{f}$ in the ``localized'' $f$ band of the periodic Anderson model (PAM) in two dimensions. The low-temperature properties are determined in the plane of interband hybridization $V$ and ${t}_{f}$ at fixed ${U}_{f}$ and half filling, including the case when the sign of ${t}_{f}$ is opposite to that of the conduction band ${t}_{d}$. For ${t}_{f}$ and ${t}_{d}$ of the same sign and when ${t}_{f}/{t}_{d}>{(V/4{t}_{d})}^{2}$, the noninteracting system is metallic. We show that a remnant of the band insulator to metal line at ${U}_{f}=0$ persists in the interacting system, manifesting itself as a maximal tendency toward antiferromagnetic correlations at low temperature. In this ``optimal'' ${t}_{f}$ region, short-range (e.g., near-neighbor) and long-range spin correlations develop at similar temperatures and have comparable magnitude. Both observations are in stark contrast to the situation in the widely studied PAM (${t}_{f}=0$) and single-band Hubbard model, where short-range correlations are stronger and develop at higher temperature. The effect that finite ${t}_{f}$ has on Kondo screening is investigated by considering the evolution of the local density of states for selected ${t}_{f}$ as a function of $V$. We use mean-field theory as a tool to discriminate those aspects of the physics that are genuinely many-body in character.

Determinant quantum Monte Carlo study of the two-dimensional single-band Hubbard-Holstein model

We have performed numerical studies of the Hubbard-Holstein model in two dimensions using determinant quantum Monte Carlo (DQMC). Here we present details of the method, emphasizing the treatment of the lattice degrees of freedom, and then study the filling and behavior of the fermion sign as a function of model parameters. We find a region of parameter space with large Holstein coupling where the fermion sign recovers despite large values of the Hubbard interaction. This indicates that studies of correlated polarons at finite carrier concentrations are likely accessible to DQMC simulations. We then restrict ourselves to the half-filled model and examine the evolution of the antiferromagnetic structure factor, other metrics for antiferromagnetic and charge-density-wave order, and energetics of the electronic and lattice degrees of freedom as a function of electron-phonon coupling. From this we find further evidence for a competition between charge-density-wave and antiferromagnetic order at half-filling.

Particle-hole symmetry and interaction effects in the Kane-Mele-Hubbard model

We prove that the Kane-Mele-Hubbard model with purely imaginary next-nearest-neighbor hoppings has a particle-hole symmetry at half-filling. Such a symmetry has interesting consequences including the absence of charge and spin currents along open edges, and the absence of the sign problem in the determinant quantum Monte-Carlo simulations. Consequentially, the interplay between band topology and strong correlations can be studied at high numeric precisions. The process that the topological band insulator evolves into the antiferromagnetic Mott insulator as increasing interaction strength is studied by calculating both the bulk and edge electronic properties. In agreement with previous theory analyses, the numeric simulations show that the Kane-Mele-Hubbard model exhibits three phases as increasing correlation effects: the topological band insulating phase with stable helical edges, the bulk paramagnetic phase with unstable edges, and the bulk antiferromagnetic phase.

Parquet approximation for the4×4Hubbard cluster

We present a numerical solution of the parquet approximation, a conserving diagrammatic approach which is self-consistent at both the single-particle and the two-particle levels. The fully irreducible vertex is approximated by the bare interaction thus producing the simplest approximation that one can perform with the set of equations involved in the formalism. The method is applied to the Hubbard model on a half-filled 4x4 cluster. Results are compared to those obtained from determinant quantum Monte Carlo (DQMC), FLuctuation EXchange (FLEX), and self-consistent second-order approximation methods. This comparison shows a satisfactory agreement with DQMC and a significant improvement over the FLEX or the self-consistent second-order approximation.

Determinant Quantum Monte Carlo Study of the Orbitally Selective Mott Transition

We study the conductivity, density of states, and magnetic correlations of a two-dimensional, two-band fermion Hubbard model using determinant quantum Monte Carlo (DQMC) simulations. We show that an orbitally selective Mott transition (OSMT) occurs in which the more weakly interacting band can be metallic despite complete localization of the strongly interacting band. The DQMC method allows us to test the validity of the use of a momentum independent self-energy which has been a central approximation in previous OSMT studies. In addition, we show that long range antiferromagnetic order (LRAFMO) is established in the insulating phase, similar to the single band, square lattice Hubbard Hamiltonian. Because the critical interaction strengths for the onset of insulating behavior are much less than the bandwidth of the itinerant orbital, we suggest that LRAFMO plays a key role in the transitions.

Determinant quantum Monte Carlo study of the screening of the one-body potential near a metal-insulator transition

In this paper we present a determinant quantum monte carlo study of the two dimensional Hubbard model with random site disorder. We show that, as in the case of bond disorder, the system undergoes a transition from an Anderson insulating phase to a metallic phase as the onsite repulsion U is increased beyond a critical value U_c. However, there appears to be no sharp signal of this metal-insulator transition in the screened site energies. We observe that, while the system remains metallic for interaction values upto twice U_c, the conductivity is maximal in the metallic phase just beyond U_c, and decreases for larger correlation.

Dynamical mean-field study of the Mott transition in the half-filled Hubbard model on a triangular lattice

We employ dynamical mean field theory (DMFT) with a Quantum Monte Carlo (QMC) atomic solver to investigate the finite temperature Mott transition in the Hubbard model with the nearest neighbor hopping on a triangular lattice at half-filling. We estimate the value of the critical interaction to be $U_c=12.0 \pm 0.5$ in units of the hopping amplitude $t$ through the evolution of the magnetic moment, spectral function, internal energy and specific heat as the interaction $U$ and temperature $T$ are varied. This work also presents a comparison between DMFT and finite size determinant Quantum Monte Carlo (DQMC) and a discussion of the advantages and limitations of both methods.

An Accurate and Efficient Algorithm for the Computation of the Characteristic Polynomial of a General Square Matrix

An algorithm is presented for the efficient and accurate computation of the coefficients of the characteristic polynomial of a general square matrix. The algorithm is especially suited for the evaluation of canonical traces in determinant quantum Monte-Carlo methods.

Quantum Monte Carlo and quantum chemical study of the ground state of the high-T c copper oxides

The result of quantum chemical generalized valence bond calculation on the high-T c copper oxides has been used to built up a model Hamiltonian relevant for the oxides. Some features of the ground state of the Hamiltonian is investigated here in some limiting case by using the determinantal quantum monte carlo method.