Stochastic Series Expansion Quantum Monte Research Articles

Monte Carlo Based Techniques for Quantum Magnets with Long-Range Interactions

Long-range interactions are relevant for a large variety of quantum systems in quantum optics and condensed matter physics. In particular, the control of quantum–optical platforms promises to gain deep insights into quantum-critical properties induced by the long-range nature of interactions. From a theoretical perspective, long-range interactions are notoriously complicated to treat. Here, we give an overview of recent advancements to investigate quantum magnets with long-range interactions focusing on two techniques based on Monte Carlo integration. First, the method of perturbative continuous unitary transformations where classical Monte Carlo integration is applied within the embedding scheme of white graphs. This linked-cluster expansion allows extracting high-order series expansions of energies and observables in the thermodynamic limit. Second, stochastic series expansion quantum Monte Carlo integration enables calculations on large finite systems. Finite-size scaling can then be used to determine the physical properties of the infinite system. In recent years, both techniques have been applied successfully to one- and two-dimensional quantum magnets involving long-range Ising, XY, and Heisenberg interactions on various bipartite and non-bipartite lattices. Here, we summarise the obtained quantum-critical properties including critical exponents for all these systems in a coherent way. Further, we review how long-range interactions are used to study quantum phase transitions above the upper critical dimension and the scaling techniques to extract these quantum critical properties from the numerical calculations.

Classical model emerges in quantum entanglement: Quantum Monte Carlo study for an Ising-Heisenberg bilayer

By developing a cluster sampling of stochastic series expansion quantum Monte Carlo method, we investigate a spin-$1/2$ model on a bilayer square lattice with intra-layer ferromagnetic (FM) Ising coupling and inter-layer antiferromagnetic Heisenberg interaction. The continuous quantum phase transition which occurs at $g_c=3.045(2)$ between the FM Ising phase and the dimerized phase is studied via large scale simulations. From the analyzes of critical exponents we show that this phase transition belongs to the (2+1)-dimensional Ising universality class. Besides, the quantum entanglement is strong between the two layers, especially in dimerized phase. The effective Hamiltonian of single layer seems like a transverse field Ising model. However, we found the quantum entanglement Hamiltonian is a pure classical Ising model without any quantum fluctuations. Furthermore, we give a more general explanation about how a classical entanglement Hamiltonian emerges.

Field-Tunable Berezinskii-Kosterlitz-Thouless Correlations in a Heisenberg Magnet.

We report the manifestation of field-induced Berezinskii-Kosterlitz-Thouless (BKT) correlations in the weakly coupled spin-1/2 Heisenberg layers of the molecular-based bulk material [Cu(pz)_{2}(2-HOpy)_{2}](PF_{6})_{2}. At zero field, a transition to long-range order occurs at 1.38K, caused by a weak intrinsic easy-plane anisotropy and an interlayer exchange of J^{'}/k_{B}≈1  mK. Because of the moderate intralayer exchange coupling of J/k_{B}=6.8  K, the application of laboratory magnetic fields induces a substantial XY anisotropy of the spin correlations. Crucially, this provides a significant BKT regime, as the tiny interlayer exchange J^{'} only induces 3D correlations upon close approach to the BKT transition with its exponential growth in the spin-correlation length. We employ nuclear magnetic resonance measurements to probe the spin correlations that determine the critical temperatures of the BKT transition as well as that of the onset of long-range order. Further, we perform stochastic series expansion quantum MonteCarlo simulations based on the experimentally determined model parameters. Finite-size scaling of the in-plane spin stiffness yields excellent agreement of critical temperatures between theory and experiment, providing clear evidence that the nonmonotonic magnetic phase diagram of [Cu(pz)_{2}(2-HOpy)_{2}](PF_{6})_{2} is determined by the field-tuned XY anisotropy and the concomitant BKT physics.

Ground states and dynamical properties of the S>1/2 quantum Heisenberg model on the 1/5-depleted square lattice

We study the $S>1/2$ antiferromagnetic Heisenberg model on the 1/5-depleted square lattice as a function of the ratio of the intraplaquette coupling to the interplaquette coupling. Using stochastic series expansion quantum Monte Carlo simulations, we numerically identify three quantum phases, including the dimer phase, N\'eel phase, and plaquette valence-bond-solid phase. We also obtain the accurate quantum critical points that belong to the $O$(3) universality class using the large-scale finite-size scaling. Most importantly, we study the dynamic spin structure factors of different phases, which can be measured by inelastic neutron scattering experiments. The low-energy excitations can be explained as triplons in the dimer phase and plaquette valence-bond-solid phase, while in the N\'eel phase, the more prominent magnon mode can be found as the spin magnitude increases. Furthermore, we find a broader continuum at smaller $S$, which may be the dynamical signature of nearly deconfined spinon excitations.

Quantum orders in the frustrated Ising model on the bathroom tile lattice

We determine the zero and finite temperature phase diagram of the fully frustrated quantum Ising model on the bathroom tile (4-8) lattice. The phase diagram exhibits a wealth of 2+1d physics, including 1. classical Coulomb dimer liquids of both square and triangular lattice types; 2. quantum order-by-disorder induced phases breaking $\mathbb{Z}_4$, $\mathbb{Z}_6$, and $\mathbb{Z}_8$ symmetries; 3. finite temperature Kosterlitz-Thouless (KT) phases floating over the $\mathbb{Z}_6$ and $\mathbb{Z}_8$ orders; and, 4. staircases of (in)-commensurate symmetry breaking phases at intermediate coupling. We establish this elaborate phase diagram using a combination of dimer model mapping, perturbation theory, Landau analysis and Stochastic Series Expansion Quantum Monte Carlo (QMC-SSE). Our results provide a baseline for studying frustrated magnetism with D-Wave architecture annealers, where the 4-8 lattice can be embedded naturally without `cloning', reducing the number of competing energy scales. Simulations with the D-Wave 2000Q demonstrate qualitative agreement with the high temperature portion of the phase diagram, but are unable to access the low temperature phases.

Bulk and edge dynamics of a two-dimensional Affleck-Kennedy-Lieb-Tasaki model

We study the dynamical properties of both bulk and edge spins of a two-dimensional Affleck-Kennedy-Lieb-Tasaki (AKLT) model mainly by using the stochastic series expansion quantum Monte Carlo method with stochastic analytic continuation. In the deep AKLT phase, we obtain a spin spectrum with flat band, which is a strong evidence for a localized state. Through the spectrum analysis, we see a clear continuous phase transition from the AKLT phase to the N\'eel phase in the model, and the energy gap becomes closed at the corresponding momentum point. In comparison with linear spin-wave theory, the differences show that there are strong interactions among magnons at high energies. With open boundary condition, the gap of edge spins in the AKLT phase closes at both the $\Gamma$ point and the $\pi$ point interestingly to emerge into a flat-band-like Luttinger liquid phase, which can be explained by symmetry and perturbation approximation. This paper helps us to better understand the completely different dynamical behaviors of bulk and edge spins in the symmetry protected topological phase.

Z2 topological order and first-order quantum phase transitions in systems with combinatorial gauge symmetry

We study a generalization of the two-dimensional transverse-field Ising model, combining both ferromagnetic and antiferromagnetic two-body interactions, that hosts exact global and local Z2 gauge symmetries. Using exact diagonalization and stochastic series expansion quantum Monte Carlo methods, we confirm the existence of the topological phase in line with previous theoretical predictions. Our simulation results show that the transition between the confined topological phase and the deconfined paramagnetic phase is of first-order, in contrast to the conventional Z2 lattice gauge model in which the transition maps onto that of the standard Ising model and is continuous. We further generalize the model by replacing the transverse field on the gauge spins with a ferromagnetic XX interaction while keeping the local gauge symmetry intact. We find that the Z2 topological phase remains stable, while the paramagnetic phase is replaced by a ferromagnetic phase. The topological-ferromagnetic quantum phase transition is also of first-order. For both models, we discuss the low-energy spinon and vison excitations of the topological phase and their avoided level crossings associated with the first-order quantum phase transitions.

Quantum-critical properties of the long-range transverse-field Ising model from quantum Monte Carlo simulations

The quantum-critical properties of the transverse-field Ising model with algebraically decaying interactions are investigated by means of stochastic series expansion quantum Monte Carlo, on both the one-dimensional linear chain and the two-dimensional square lattice. We extract the critical exponents $\nu$ and $\beta$ as a function of the decay exponent of the long-range interactions. For ferromagnetic Ising interactions, we resolve the limiting regimes known from field theory, ranging from the nearest-neighbor Ising to the long-range Gaussian universality classes, as well as the intermediate regime with continuously varying critical exponents. In the long-range Gaussian regime, we treat the effect of dangerous irrelevant variables on finite-size scaling forms. For antiferromagnetic and therefore competing Ising interactions, the stochastic series expansion algorithm displays growing auto-correlation times leading to a reduced performance. Nevertheless, our results are consistent with the nearest-neighbor Ising universality for all investigated interaction ranges both on the linear chain and the square lattice.

First-order phase transitions in the square-lattice easy-plane J-Q model

We study the quantum phase transition between the superfluid and valence bond solid in "easy-plane" J-Q models on the square lattice. The Hamiltonian we study is a linear combination of two model Hamiltonians: (1) an SU(2) symmetric model, which is the well known J-Q model that does not show any direct signs of a discontinuous transition on the largest lattices and is presumed continuous, and (2) an easy plane version of the J-Q model, which shows clear evidence for a first order transition even on rather small lattices of size $L\approx16$. A parameter $0\leq\lambda\leq 1$ ($\lambda=0$ being the easy-plane model and $\lambda=1$ being the SU(2) symmetric J-Q model) allows us to smoothly interpolate between these two limiting models. We use stochastic series expansion (SSE) quantum Monte Carlo (QMC) to investigate the nature of this transition as $\lambda$ is varied - here we present studies for $\lambda=0,0.5,0.75,0.85,0.95$ and $1$. While we find that the first order transition weakens as $\lambda$ is increased from 0 to 1, we find no evidence that the transition becomes continuous until the SU(2) symmetric point, $\lambda=1$. We thus conclude that the square lattice superfluid-VBS transition in the two-component easy-plane model is generically first order.

Thermal properties of rung-disordered two-leg quantum spin ladders: Quantum Monte Carlo study.

A two-leg quenched random bond disordered antiferromagnetic spin-1/2 Heisenberg ladder system is investigated by means of stochastic series expansion quantum Monte Carlo (QMC) method. Thermal properties of the uniform and staggered susceptibilities, the structure factor, the specific heat, and the spin gap are calculated over a large number of random realizations in a wide range of disorder strength. According to our QMC simulation results, the considered system has a special temperature point at which the specific heat takes the same value regardless of the strength of the disorder. Moreover, the uniform susceptibility is shown to display the same character except for a small difference in the location of the special point. Finally, the spin gap values are found to decrease with increasing disorder parameter and the smallest gap value found in this study is well above the weak coupling limit of the clean case.

Universality in the three-dimensional random bond quantum Heisenberg antiferromagnet

The three-dimensional quenched random bond diluted $({J}_{1}\ensuremath{-}{J}_{2})$ quantum Heisenberg antiferromagnet is studied on a simple-cubic lattice. Using extensive stochastic series expansion quantum Monte Carlo simulations, we perform very long runs for an $L\ifmmode\times\else\texttimes\fi{}L\ifmmode\times\else\texttimes\fi{}L$ lattice up to $L=48$. By employing a standard finite-size scaling method, the numerical values of the N\'eel temperature are determined with high precision as a function of the coupling ratio $r={J}_{2}/{J}_{1}$. Based on the estimated critical exponents, we find that the critical behavior of the considered model belongs to the pure classical three-dimensional $O(3)$ Heisenberg universality class.

Dipole–dipole interaction induced phases in hydrogen-bonded squaric acid crystal

We study the finite-temperature phase diagram of proton ordering of a quasi-two dimensional hydrogen-bonded system, namely the squaric acid crystal (H2C4O4) using quantum Monte Carlo. We take into account the four-spin plaquette interaction at the zeroth order followed by next nearest neighbor Ising interaction within a plaquette, dipole–dipole interaction and an external transverse magnetic field respectively. Using an improvised loop algorithm within the stochastic series expansion (SSE) quantum Monte Carlo method, we find two distinct phases as we increase the temperature and magnetic-field. One of the phase is the Πf, the phase with long range ferroelectric order and the other being an intermediate state with strong local correlations, i.e, a quantum liquid-like state Πql. The transition to Πf shows a very small anomalous peak in the specific heat with strong dependence of critical temperature on the strength of dipole–dipole interaction. The presence of the small peak is attributed to the absence of macroscopic degeneracy in the presence of dipole–dipole interaction and re-entrance of such degeneracy to some extent at small temperature. The work also discusses an intricate connection of quantum fluctuation and thermal fluctuation in the presence of competing interaction with entropic effects.

Pair hopping in systems of strongly interacting hard-core bosons

We have used the Stochastic Series Expansion quantum Monte Carlo method to study interacting hard-core bosons on the square lattice, with pair-hopping processes supplementing the standard single-particle hopping. Such pair hopping arises in effective models for frustrated quantum magnets. Our goal is to investigate the effects of the pair hopping process on the commonly observed superfluid, insulating (Mott), and super-solid ground-state phases in the standard hard-core boson model with various interaction terms. The model is specifically motivated by the observation of finite dispersion of 2-magnon bound states in neutron diffraction experiments SrCu$_2$(BO$_3$)$_2$. Our results show that the pair hopping has different effects on Mott phases at different filling fractions, "melting" them at different critical pair-hopping amplitudes. Thus, it appears that pair hopping may have an important role in determining which out of a potentially large number of Mott phases (stabilized by details of the charge-diagonal interaction terms) actually survive the totality of quantum fluctuations present.

Criticality and scaling corrections for two-dimensional Heisenberg models in plaquette patterns with strong and weak couplings

We use the stochastic series expansion quantum Monte Carlo method to study the Heisenberg models on the square lattice with strong and weak couplings in the form of three different plaquette arrangements known as checkerboard models C$2\times2$, C$2\times4$ and C$4\times4$. The $a\times b$ here stands for the shape of plaquette consisting with spins connected by strong couplings. Through detailed analysis of finite-size scaling study, the critical point of C$2\times2$ model is improved as $g_{c}=0.548524(3)$ compared with previous studies with $g$ to be the ratio of weak and strong couplings in the models. For C$2\times4$ and C$4\times4$ we give $g_{c}=0.456978(2)$ and $0.314451(3)$. We also study the critical exponents $\nu$, $\eta$, and the universal property of Binder ratio to give further evidence that all quantum phase transitions in these three models are in the three-dimensional O(3) universality class. Furthermore, our fitting results show the importance of effective corrections in the scaling study of these models.

Study of long-range orders of hard-core bosons coupled to cooperative normal modes in two-dimensional lattices

Understanding the microscopic mechanism of coexisting long-range orders (such as lattice supersolidity) in strongly correlated systems is a subject of immense interest. We study the possible manifestations of long-range orders, including lattice-supersolid phases with differently broken symmetry, in a two-dimensional square lattice system of hard-core bosons (HCBs) coupled to archetypal cooperative/coherent normal-mode distortions such as those in perovskites. At strong HCB-phonon coupling, using a duality transformation to map the strong-coupling problem to a weak-coupling one, we obtain an effective Hamiltonian involving nearest-neighbor, next-nearest-neighbor, and next-to-next-nearest-neighbor hoppings and repulsions. Using stochastic series expansion quantum Monte Carlo, we construct the phase diagram of the system. As coupling strength is increased, we find that the system undergoes a first-order quantum phase transition from a superfluid to a checkerboard solid at half filling and from a superfluid to a diagonal striped solid [with crystalline ordering wavevector $\vec{Q}=(2\pi/3,2\pi/3)$ or $(2\pi/3,4\pi/3)$] at one-third filling without showing any evidence of supersolidity. On tuning the system away from these commensurate fillings, checkerboard supersolid is generated near half filling whereas a rare diagonal striped supersolid is realized near one-third filling. Interestingly, there is an asymmetry in the extent of supersolidity about one-third filling. Within our framework, we also provide an explanation for the observed checkerboard and stripe formations in ${\rm La}_{2-x}{\rm Sr}_x{\rm NiO_4}$ at $x=1/2$ and $x=1/3$.

Quantum Monte Carlo study of long-range transverse-field Ising models on the triangular lattice

Motivated by recent experiments with a Penning ion trap quantum simulator, we perform numerically exact Stochastic Series Expansion quantum Monte Carlo simulations of long-range transverse-field Ising models on a triangular lattice for different decay powers $\alpha$ of the interactions. The phase boundary for the ferromagnet is obtained as a function of $\alpha$. For antiferromagnetic interactions, there is strong indication that the transverse field stabilizes a clock ordered phase with sublattice magnetization $(M,-\frac{M}{2}, -\frac{M}{2})$ with unsaturated $M < 1$ in a process known as "order by disorder" similar to the nearest neighbour antiferromagnet on the triangular lattice. Connecting the known limiting cases of nearest neighbour and infinite-range interactions, a semiquantitative phase diagram is obtained. Magnetization curves for the ferromagnet for experimentally relevant system sizes and with open boundary conditions are presented.

1D valence bond solids in a magnetic field

A Valence bond solid (VBS) is a nonmagnetic, long-range ordered state of a quantum spin system where local spin singlets are formed in some regular pattern. We here study the competition between VBS order and a fully polarized ferromagnetic state as function of an external magnetic field in a one-dimensional extended Heisenberg model—the J-Q2 model— using stochastic series expansion (SSE) quantum Monte Carlo simulations with directed loop updates. We discuss the ground state phase diagram.

Rényi entanglement entropy of criticalSU(N)spin chains

We present a study of the scaling behavior of the R\'{e}nyi entanglement entropy (REE) in SU($N$) spin chain Hamiltonians, in which all the spins transform under the fundamental representation. These SU($N$) spin chains are known to be quantum critical and described by a well known Wess-Zumino-Witten (WZW) non-linear sigma model in the continuum limit. Numerical results from our lattice Hamiltonian are obtained using stochastic series expansion (SSE) quantum Monte Carlo for both closed and open boundary conditions. As expected for this 1D critical system, the REE shows a logarithmic dependence on the subsystem size with a prefector given by the central charge of the SU($N$) WZW model. We study in detail the sub-leading oscillatory terms in the REE under both periodic and open boundaries. Each oscillatory term is associated with a WZW field and decays as a power law with an exponent proportional to the scaling dimension of the corresponding field. We find that the use of periodic boundaries (where oscillations are less prominent) allows for a better estimate of the central charge, while using open boundaries allows for a better estimate of the scaling dimensions. For completeness we also present numerical data on the thermal R\'{e}nyi entropy which equally allows for extraction of the central charge.

The effect of FM inter-ladder coupling in spin-1/2 AFM two-leg ladders in the presence of a magnetic field: Quantum Monte Carlo study

We study the effect of inter-ladder ferromagnetic (FM) coupling in spin-1/2 two-leg ladders with antiferromagnetic (AFM) legs and rungs interactions using the stochastic series expansion quantum Monte Carlo. We have compared the results with the experimental measurement on Sr14−xCaxCu24O41 cuprate which is the candidate for spin-1/2 AFM two-leg ladders with FM inter-ladder interaction. A remarkable asymptotic behavior of susceptibility is observed at very low temperature. In the absence of the magnetic field, thermodynamic behavior of an individual spin-1/2 two-leg ladder is similar to coupled one up to −0.5Jleg interaction. But, the gaped phase is not clear in the Jin=−0.2Jleg of FM coupled two-leg ladder even at low magnetic fields, which shows that the inter-ladder FM interaction can induce a new quantum ordered gapless phase at zero temperature.

Baxter-Wu model in a transverse magnetic field.

We investigate the low-energy properties as well as quantum and thermal phase transitions of the Baxter-Wu model in a transverse magnetic field. Our study relies on stochastic series expansion quantum Monte Carlo and on series expansions about the low- and high-field limits at zero temperature using the quantum finite-lattice method on the triangular lattice. The phase boundary consists of a second-order critical line in the four-state Potts model universality class starting from the pure Baxter-Wu limit meeting a first-order line connected to the zero-temperature transition point (h≈2.4, T=0). Both lines merge at a tricritical point approximately located at (h≈2.3J, T≈J).