Numerical Linked Cluster Expansions Research Articles

Numerical linked-cluster expansions for two-dimensional spin models with continuous disorder distributions

Numerical linked-cluster expansions for two-dimensional spin models with continuous disorder distributions

Equation of State and Thermometry of the 2D SU(N) Fermi-Hubbard Model.

We characterize the equation of state (EoS) of the SU(N>2) Fermi-Hubbard Model (FHM) in a two-dimensional single-layer square optical lattice. We probe the density and the site occupation probabilities as functions of interaction strength and temperature for N=3, 4, and 6. Our measurements are used as a benchmark for state-of-the-art numerical methods including determinantal quantum MonteCarlo and numerical linked cluster expansion. By probing the density fluctuations, we compare temperatures determined in a model-independent way by fitting measurements to numerically calculated EoS results, making this a particularly interesting new step in the exploration and characterization of the SU(N) FHM.

L-based numerical linked cluster expansion for square lattice models.

We introduce a numerical linked cluster expansion for square-lattice models whose building block is an L-shape cluster. For the spin-1/2 models studied in this work, we find that this expansion exhibits a similar or better convergence of the bare sums than that of the (larger) square-shaped clusters and can be used with resummation techniques (like the site- and bond-based expansions) to obtain results at even lower temperatures. We compare the performance of weak- and strong-embedding versions of this expansion in various spin-1/2 models and show that the strong-embedding version is preferable because of its convergence properties and lower computational cost. Finally, we show that the expansion based on the L-shape cluster can be naturally used to study properties of lattice models that smoothly connect the square and triangular lattice geometries.

Abundance of Hard-Hexagon Crystals in the Quantum Pyrochlore Antiferromagnet.

We propose a simple family of valence-bond crystals as potential ground states of the S=1/2 and S=1 Heisenberg antiferromagnet on the pyrochlore lattice. Exponentially numerous in the linear size of the system, these can be visualized as hard-hexagon coverings, with each hexagon representing a resonating valence-bond ring. This ensemble spontaneously breaks rotation, inversion, and translation symmetries. A simple, yet accurate, variational wave function allows a precise determination of the energy, confirmed by the density matrix renormalization group and numerical linked cluster expansion, and extended by an analysis of excited states. The identification of the origin of the stability indicates applicability to a broad class of frustrated lattices, which we demonstrate for the checkerboard and ruby lattices. Our work suggests a perspective on such quantum magnets, in which unfrustrated motifs are effectively uncoupled by the frustration of their interactions.

Site-resolved observables in the doped spin-imbalanced triangular Hubbard model

The suppression of antiferromagnetic ordering in geometrically frustrated Hubbard models leads to a variety of exotic quantum phases including quantum spin liquids and chiral states. Here, we focus on the Hubbard model on one of the simplest frustrated lattice geometries, a triangular lattice. Motivated by the recent realization of ultracold fermionic atoms in triangular optical lattices, we study the properties of the triangular-lattice Hubbard model through a Numerical Linked-Cluster Expansion algorithm. We investigate the Mott insulator transition finding a critical interaction $U_c/t = 7.0(2)$ and use spatial two- and three-point correlation functions to explore doped and imbalanced systems. Our results demonstrate that many interesting features occur at temperatures previously obtained for ultracold fermions in optical lattices and are accessible by upcoming experiments. Our calculations will be helpful for thermometry in ultracold atom quantum simulators and can guide experimental searches for exotic quantum phases in atomic triangular Hubbard quantum simulators.

Many-body localization and delocalization dynamics in the thermodynamic limit

Disordered quantum systems undergoing a many-body localization (MBL) transition fail to reach thermal equilibrium under their own dynamics. Distinguishing between asymptotically localized or delocalized dynamics based on numerical results is however nontrivial due to finite-size effects. Numerical linked cluster expansions (NLCE) provide a means to tackle quantum systems directly in the thermodynamic limit, but are challenging for models without translational invariance. Here, we demonstrate that NLCE provide a powerful tool to explore MBL by simulating quench dynamics in disordered spin-$1/2$ two-leg ladders and Fermi-Hubbard chains. Combining NLCE with an efficient real-time evolution of pure states, we obtain converged results for the decay of the imbalance on long time scales and show that, especially for intermediate disorder below the putative MBL transition, NLCE outperform direct simulations of finite systems with open or periodic boundaries. Furthermore, while spin is delocalized even in strongly disordered Hubbard chains with frozen charge, we unveil that an additional tilted potential leads to a drastic slowdown of the spin imbalance and nonergodic behavior on accessible times. Our work sheds light on MBL in systems beyond the well-studied disordered Heisenberg chain and emphasizes the usefulness of NLCE for this purpose.

Prethermalization, thermalization, and Fermi's golden rule in quantum many-body systems

We study the prethermalization and thermalization dynamics of local observables in weakly perturbed nonintegrable systems, with Hamiltonians of the form $\hat{H}_0+g\hat{V}$, where $\hat{H}_0$ is nonintegrable and $g\hat{V}$ is a perturbation. We explore the dynamics of far from equilibrium initial states in the thermodynamic limit using a numerical linked cluster expansion (NLCE), and in finite systems with periodic boundaries using exact diagonalization. We argue that generic observables exhibit a two-step relaxation process, with a fast prethermal dynamics followed by a slow thermalizing one, only if the perturbation breaks a conserved quantity of $\hat{H}_0$ and if the value of the conserved quantity in the initial state is $\mathcal{O}(1)$ different from the one after thermalization. We show that the slow thermalizing dynamics is characterized by a rate $\propto g^2$, which can be accurately determined using a Fermi golden rule (FGR) equation. We also show that during such a slow dynamics, observables can be described using projected diagonal and Gibbs ensembles, and we contrast their accuracy.

Universal thermodynamics of an SU(N) Fermi-Hubbard model

The SU(2) symmetric Fermi-Hubbard model (FHM) plays an essential role in strongly correlated fermionic many-body systems. In the one particle per site and strongly interacting limit ${U/t \gg 1}$, it is effectively described by the Heisenberg Hamiltonian. In this limit, enlarging the spin and extending the typical SU(2) symmetry to SU($N$) has been predicted to give exotic phases of matter in the ground state, with a complicated dependence on $N$. This raises the question of what -- if any -- are the finite-temperature signatures of these phases, especially in the currently experimentally relevant regime near or above the superexchange energy. We explore this question for thermodynamic observables by numerically calculating the thermodynamics of the SU($N$) FHM in the two-dimensional square lattice near densities of one particle per site, using determinant Quantum Monte Carlo and Numerical Linked Cluster Expansion. Interestingly, we find that for temperatures above the superexchange energy, where the correlation length is short, the energy, number of on-site pairs, and kinetic energy are universal functions of $N$. Although the physics in the regime studied is well beyond what can be captured by low-order high-temperature series, we show that an analytic description of the scaling is possible in terms of only one- and two-site calculations.

Thermodynamics of the disordered Hubbard model studied via numerical linked-cluster expansions

The interplay of disorder and strong correlations in quantum many-body systems remains an open question. That is despite much progress made in recent years with ultracold atoms in optical lattices to better understand phenomena such as many-body localization or the effect of disorder on Mott metal-insulator transitions. Here, we utilize the numerical linked-cluster expansion technique, extended to treat disordered quantum lattice models, and study exact thermodynamic properties of the disordered Fermi-Hubbard model on the square and cubic geometries. We consider box distributions for the disorder in the onsite energy, the interaction strength, as well as the hopping amplitude and explore how energy, double occupancy, entropy, heat capacity and magnetic correlations of the system in the thermodynamic limit evolve as the strength of disorder changes. We compare our findings with those obtained from determinant quantum Monte Carlo simulations and discuss the relevance of our results to experiments with cold fermionic atoms in optical lattices.

Strong-coupling diagrammatic Monte Carlo technique for correlated fermions and frustrated spins

We describe a controllable and unbiased strong-coupling diagrammatic Monte Carlo technique that is applicable to a wide range of fermionic systems and spin models. Unlike previous strong coupling methods that generally rely on the Grassmannian Hubbard-Stratonovich transformation, our construction is based on Wick's theorem and a recursive procedure to group contractions into effective connected vertices that are non-perturbative in all local physics and can be calculated exactly. The resulting expansion is described by simple diagrammatic rules that make it suitable for systematic treatment via stochastic sampling. Benchmarks against numerical linked cluster expansion display excellent agreement.

Possible Inversion Symmetry Breaking in the S=1/2 Pyrochlore Heisenberg Magnet.

We address the ground-state properties of the long-standing and much-studied three-dimensional quantum spin liquid candidate, the S=1/2 pyrochlore Heisenberg antiferromagnet. By using SU(2) density-matrix renormalization group (DMRG), we are able to access cluster sizes of up to 128 spins. Our most striking finding is a robust spontaneous inversion symmetry breaking, reflected in an energy density difference between the two sublattices of tetrahedra, familiar as a starting point of earlier perturbative treatments. We also determine the ground-state energy, E_{0}/N_{sites}=-0.490(6)J, by combining extrapolations of DMRG with those of a numerical linked cluster expansion. These findings suggest a scenario in which a finite-temperature spin liquid regime gives way to a symmetry-broken state at low temperatures.

Quantum quench dynamics in the transverse-field Ising model: A numerical expansion in linked rectangular clusters

We study quantum quenches in the transverse-field Ising model defined on different lattice geometries such as chains, two- and three-leg ladders, and two-dimensional square lattices. Starting from fully polarized initial states, we consider the dynamics of the transverse and the longitudinal magnetization for quenches to weak, strong, and critical values of the transverse field. To this end, we rely on an efficient combination of numerical linked cluster expansions (NLCEs) and a forward propagation of pure states in real time. As a main result, we demonstrate that NLCEs comprising solely rectangular clusters provide a promising approach to study the real-time dynamics of two-dimensional quantum many-body systems directly in the thermodynamic limit. By comparing to existing data from the literature, we unveil that NLCEs yield converged results on time scales which are competitive to other state-of-the-art numerical methods.

Pyrochlore S=12 Heisenberg antiferromagnet at finite temperature

We use a combination of three computational methods to investigate the notoriously difficult frustrated three-dimensional pyrochlore $S=\frac{1}{2}$ quantum antiferromagnet, at finite temperature $T$: canonical typicality for a finite cluster of $2\ifmmode\times\else\texttimes\fi{}2\ifmmode\times\else\texttimes\fi{}2$ unit cells (i.e., 32 sites), a finite-$T$ matrix product state method on a larger cluster with 48 sites, and the numerical linked cluster expansion (NLCE) using clusters up to 25 lattice sites, including nontrivial hexagonal and octagonal loops. We calculate thermodynamic properties (energy, specific heat capacity, entropy, susceptibility, magnetization) and the static structure factor. We find a pronounced maximum in the specific heat at $T=0.57J$, which is stable across finite size clusters and converged in the series expansion. At $T\ensuremath{\approx}0.25J$ (the limit of convergence of our method), the residual entropy per spin is $0.47{k}_{B}ln2$, which is relatively large compared to other frustrated models at this temperature. We also observe a nonmonotonic dependence on $T$ of the magnetization at low magnetic fields, reflecting the dominantly nonmagnetic character of the low-energy states. A detailed comparison of our results to measurements for the $S=1$ material ${\mathrm{NaCaNi}}_{2}{\mathrm{F}}_{7}$ yields a rough agreement of the functional form of the specific heat maximum, which in turn differs from the sharper maximum of the heat capacity of the spin ice material ${\mathrm{Dy}}_{2}{\mathrm{Ti}}_{2}{\mathrm{O}}_{7}$.

Numerical linked cluster expansions for inhomogeneous systems

We develop a numerical linked cluster expansion (NLCE) method that can be applied directly to inhomogeneous systems, for example Hamiltonians with disorder and dynamics initiated from inhomogeneous initial states. We demonstrate the method by calculating dynamics for single-spin expectations and spin correlations in two-dimensional spin models on a square lattice, starting from a checkerboard state. We show that NLCE can give moderate to dramatic improvement over an exact diagonalization of comparable computational cost, and that the advantage in computational resources grows exponentially as the size of the clusters included grows. Although the method applies to any type of NLCE, our explicit benchmarks use the rectangle expansion. Besides showing the capability to treat inhomogeneous systems, these benchmarks demonstrate the rectangle expansion's utility out of equilibrium.

Exponential damping induced by random and realistic perturbations.

Given a quantum many-body system and the expectation-value dynamics of some operator, we study how this reference dynamics is altered due to a perturbation of the system's Hamiltonian. Based on projection operator techniques, we unveil that if the perturbation exhibits a random-matrix structure in the eigenbasis of the unperturbed Hamiltonian, then this perturbation effectively leads to an exponential damping of the original dynamics. Employing a combination of dynamical quantum typicality and numerical linked cluster expansions, we demonstrate that our theoretical findings for random matrices can, in some cases, be relevant for the dynamics of realistic quantum many-body models as well. Specifically, we study the decay of current autocorrelation functions in spin-1/2 ladder systems, where the rungs of the ladder are treated as a perturbation to the otherwise uncoupled legs. We find a convincing agreement between the exact dynamics and the lowest-order prediction over a wide range of interchain couplings.

Selected applications of typicality to real-time dynamics of quantum many-body systems

Abstract Loosely speaking, the concept of quantum typicality refers to the fact that a single pure state can imitate the full statistical ensemble. This fact has given rise to a rather simple but remarkably useful numerical approach to simulate the dynamics of quantum many-body systems, called dynamical quantum typicality (DQT). In this paper, we give a brief overview of selected applications of DQT, where particular emphasis is given to questions on transport and thermalization in low-dimensional lattice systems like chains or ladders of interacting spins or fermions. For these systems, we discuss that DQT provides an efficient means to obtain time-dependent equilibrium correlation functions for comparatively large Hilbert-space dimensions and long time scales, allowing the quantitative extraction of transport coefficients within the framework of, e. g., linear response theory (LRT). Furthermore, it is discussed that DQT can also be used to study the far-from-equilibrium dynamics resulting from sudden quench scenarios, where the initial state is a thermal Gibbs state of the pre-quench Hamiltonian. Eventually, we summarize a few combinations of DQT with other approaches such as numerical linked cluster expansions or projection operator techniques. In this way, we demonstrate the versatility of DQT.

Numerical linked-cluster expansion for the dissipative XYZ model on a triangular lattice

We generalize the numerical linked-cluster expansion (NLCE) method to study the dissipative quantum many-body system. We apply the NLCE to the triangular strip and two-dimensional lattice system. We investigate the dynamics and steady-state properties of the dissipative XYZ model where the coherent dynamics is governed by the anisotropic Heisenberg Hamiltonian while the nonunitary process is induced by the incoherent spin flips. By comparing with the quantum trajectory simulations, the NLCE results show good performance in capturing the dynamics of system with short-range correlations. For strong and long-range correlated system, the larger size clusters in the series should be included. The NLCE study for the magnetic susceptibility also signals the steady-state paramagnetic-ferromagnetic phase transition in the two-dimensional case.

Heating Rates in Periodically Driven Strongly Interacting Quantum Many-Body Systems.

We study heating rates in strongly interacting quantum lattice systems in the thermodynamic limit. Using a numerical linked cluster expansion, we calculate the energy as a function of the driving time and find a robust exponential regime. The heating rates are shown to be in excellent agreement with Fermi's golden rule. We discuss the relationship between heating rates and, within the eigenstate thermalization hypothesis, the smooth function that characterizes the off-diagonal matrix elements of the drive operator in the eigenbasis of the static Hamiltonian. We show that such a function, in nonintegrable and (remarkably) integrable Hamiltonians, can be probed experimentally by studying heating rates as functions of the drive frequency.

Local entanglement and confinement transitions in the random transverse-field Ising model on the pyrochlore lattice

We use numerical linked cluster expansions (NLC) and exact diagonalization to study confinement transitions out of the quantum spin liquid phase in the pyrochlore-lattice Ising antiferromagnet with random transverse fields. We calculate entanglement entropies associated with local regions defined by single tetrahedron to observe these transitions. The randomness-induced confinement transition is marked by a sharp reduction in the local entanglement and a concomitant increase in Ising correlations. In NLC, it is studied through the destruction of loop resonances due to random transverse-fields. The confining phase is characterized by a distribution of local entanglement entropies, which persists to large random fields.

Lanczos-boosted numerical linked-cluster expansion for quantum lattice models.

Numerical linked-cluster expansions allow one to calculate finite-temperature properties of quantum lattice models directly in the thermodynamic limit through exact solutions of small clusters. However, full diagonalization is often the limiting factor for these calculations. Here we show that a partial diagonalization of the largest clusters in the expansion using the Lanczos algorithm can be as useful as full diagonalization for the method while mitigating some of the time and memory issues. As test cases, we consider the frustrated Heisenberg model on the checkerboard lattice and the Fermi-Hubbard model on the square lattice. We find that our approach can surpass state of the art in performance in a parallel environment.