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Exploiting symmetries in tensor network algorithms plays a key role for reducing the computational and memory costs. Here we explain how to incorporate the Hermitian symmetry in double-layer tensor networks, which naturally arise in methods based on projected entangled-pair states (PEPS). For real-valued tensors the Hermitian symmetry defines a $\mathbb{Z}_2$ symmetry on the combined bra and ket auxiliary level of the tensors. By implementing this symmetry, a speedup of the computation time by up to a factor 4 can be achieved, while expectation values of observables and reduced density matrices remain Hermitian by construction. Benchmark results based on the corner transfer matrix renormalization group (CTMRG) and higher-order tensor renormalization group (HOTRG) are presented. We also discuss how to implement the Hermitian symmetry in the complex case, where a similar speedup can be achieved., Comment: 6 pages, 4 figures

We investigate the thermal properties of the 1/3 plateau in the Shastry-Sutherland model with infinite projected entangled-pair states (iPEPS) by performing the imaginary time evolution of the infinite temperature density matrix. We show that both the $\mathbb{Z}_2$ and $\mathbb{Z}_3$ broken symmetries of the ground states are restored at a unique temperature where the correlation length has a peak, and that the melting of the plateau occurs via a single weakly first-order transition. We focus on the experimentally relevant coupling constants deep into the 1/3 plateau phase at $h = 1$ and $J'/J = 0.63$, which was estimated to describe the SrCu$_2$(BO$_3$)$_2$ compound. By computing the free energy we are able to locate the transition temperature around $T_c \simeq 4.8$K well above the temperature $T=2$K, at which the 1/3 plateau was observed in experiments. The investigation is supplemented by adding a bias term to the Hamiltonian and studying the induced crossover. We further map the transition line in the field-temperature phase diagram.

Infinite projected entangled-pair states (iPEPS) provide a powerful tool to study two-dimensional strongly correlated systems directly in the thermodynamic limit. In this work, we extend the iPEPS toolbox by a method to efficiently evaluate non-equal time two-point correlators, enabling the computation of spectral functions. It is based on an iPEPS ansatz of the ground state in a large unit cell, with an operator applied in the center of the cell, which is evolved in real-time using the fast-full update method. At every time step, the two-point correlators within a cell are computed based on the corner transfer matrix renormalization group method. Benchmark results for the 2D transverse field Ising model show that the main features of the dynamical structure factor can already be reproduced at relatively small bond dimensions and unit cell sizes. The results for the magnon dispersion are found to be in good agreement with previous data obtained with the iPEPS excitation ansatz.

We use unrestricted Hartree-Fock, density matrix renormalization group, and variational projected entangled pair state calculations to investigate the ground state phase diagram of the triangular lattice Hubbard model at "half doping" relative to single occupancy, i.e. at a filling of $(1\pm \frac{1}{2})$ electrons per site. The electron-doped case has a nested Fermi surface in the non-interacting limit, and hence a weak-coupling instability towards density-wave orders whose wavevectors are determined by Fermi surface nesting conditions. We find that at moderate to strong interaction strengths other spatially-modulated orders arise, with wavevectors distinct from the nesting vectors. In particular, we identify a series closely-competing itinerant long-wavelength magnetically ordered states, yielding to uniform ferromagnetic order at the largest interaction strengths. For half-hole doping and a similar range of interaction strengths, our data indicate that magnetic orders are most likely absent., Comment: 4+2 pages

Simulating strongly correlated systems with incommensurate order poses significant challenges for traditional finite-size-based approaches. Confining such a phase to a finite-size geometry can induce spurious frustration, with spin spirals in frustrated magnets being a typical example. Here, we introduce an Ansatz based on infinite projected entangled-pair states (iPEPS) which overcomes these limitations and enables the direct search for the optimal spiral in the thermodynamic limit, with a computational cost that is independent of the spiral's wavelength. Leveraging this method, we simulate the Heisenberg model on the anisotropic triangular lattice, which interpolates between the square and isotropic triangular lattice limits. Besides accurately reproducing the magnetically ordered phases with arbitrary wavelength, the simulations reveal a quantum spin liquid phase emerging between the N\'eel and spin spiral phases., Comment: 11 pages, 8 figures, source code available at https://github.com/jurajHasik/peps-torch

Numerical treatment of two dimensional strongly-correlated systems is both extremely challenging and of fundamental importance. Infinite projected entangled-pair states (PEPS), a class of tensor networks, have demonstrated cutting-edge performance for ground state calculations, working directly in the thermodynamic limit. Furthermore, in recent years the application of PEPS has been extended to also low-lying excited states, using an ansatz that targets quasiparticle states above the ground state with high accuracy. A major technical challenge for those simulations is the accurate evaluation of summations of two- and three-point correlation functions with reasonable computational cost. In this work, we show how a reformulation of $n$-point functions in the context of PEPS leads to extra contributions to the results that prove to play an important role. Benchmarks for the frustrated $J_1-J_2$ Heisenberg model illustrate the improved precision, efficiency and stability of the simulations compared to previous approaches. Leveraging automatic differentiation to generate the most tedious and error-prone parts of the computation, the straightforward implementation presented here is a step towards broader adoption of the PEPS excitation ansatz in future applications., Comment: 12 pages, 5 figures

We study the ground state properties of the hole-doped three-band Hubbard (Emery) model, describing the copper-oxygen planes of the cuprates, using large-scale 2D tensor network calculations. Our simulations reveal a period 4 stripe state with spin and weak charge order over an extended doping range beyond $\delta\sim0.12$ and stripes with larger periods at smaller doping. The period 4 stripe exhibits coexisting $d$-wave superconductivity in the doping range $0.15 \lesssim \delta < 0.25$, while at smaller doping around $\delta \sim 1/8$ we find a strong competition between superconducting and non-superconducting stripes, including also pair density-wave states with alternating sign structure on neighboring stripes, suggesting that the fate of superconductivity around 1/8 doping may be sensitive on the model parameters., Comment: 9 pages, 8 figures

The contact process is an emblematic model of a non-equilibrium system, containing a phase transition between inactive and active dynamical regimes. In the epidemiological context, the model is known as the susceptible-infected-susceptible (SIS) model, and widely used to describe contagious spreading. In this work, we demonstrate how accurate and efficient representations of the full probability distribution over all configurations of the contact process on a one-dimensional chain can be obtained by means of Matrix Product States (MPS). We modify and adapt MPS methods from many-body quantum systems to study the classical distributions of the driven contact process at late times. We give accurate and efficient results for the distribution of large gaps, and illustrate the advantage of our methods over Monte Carlo simulations. Furthermore, we study the large deviation statistics of the dynamical activity, defined as the total number of configuration changes along a trajectory, and investigate quantum-inspired entropic measures, based on the second R\'enyi entropy., Comment: 17 pages, 11 figures. Submitted for publication to PRE

The layered material SrCu$_2$(BO$_3$)$_2$ has long been studied because of its fascinating physics in a magnetic field and under pressure. Many of its properties are remarkably well described by the Shastry-Sutherland model (SSM) - a two-dimensional frustrated spin system. However, the extent of the intermediate plaquette phase discovered in SrCu$_2$(BO$_3$)$_2$ under pressure is significantly smaller than predicted in theory, which is likely due to the weak interlayer coupling that is present in the material but neglected in the model. Using state-of-the-art tensor network methods we study the SSM with a weak interlayer coupling and show that the intermediate plaquette phase is destabilized already at a smaller value around $J''/J\sim0.04-0.05$ than previously predicted from series expansion. Based on our phase diagram we estimate the effective interlayer coupling in SrCu$_2$(BO$_3$)$_2$ to be around $J''/J\sim0.027$ at ambient pressure., Comment: 17 pages, 8 figures

Under magnetic fields, quantum magnets often undergo exotic phase transitions with various kinds of order. The discovery of a sequence of fractional magnetization plateaus in the Shastry-Sutherland compound SrCu2(BO3)2 has played a central role in the high-field research on quantum materials, but so far this system could only be probed up to half the saturation value of the magnetization. Here, we report the first experimental and theoretical investigation of this compound up to the saturation magnetic field of 140 T and beyond. Using ultrasound and magnetostriction techniques combined with extensive tensor-network calculations (iPEPS), several spin-supersolid phases are revealed between the 1/2 plateau and saturation (1/1 plateau). Quite remarkably, the sound velocity of the 1/2 plateau exhibits a drastic decrease of -50%, related to the tetragonal-to-orthorhombic instability of the checkerboard-type magnon crystal. The unveiled nature of this paradigmatic quantum system is a new milestone for exploring exotic quantum states of matter emerging in extreme conditions., Comment: 8 pages, 4 figures, 2 tables

The interplay between Kondo screening, indirect magnetic interaction and geometrical frustration is studied in the two-dimensional Kondo-necklace model on the triangular lattice. Using infinite projected entangled pair states (iPEPS), we compute the ground state as a function of the antiferromagnetic local Kondo interaction $J_K$ and the Ising-type direct spin-spin interaction $I_z$ . As opposed to previous studies, we do not find partial Kondo screening (PKS) in the isotropic limit $I_z = 0$ but the same behavior as in the unfrustrated case, i.e. a direct phase transition between the paradigmatic phases of the Doniach competition: (i) a disordered phase consisting of local spin-singlets at strong $J_K$ and (ii) a magnetically ordered phase at weak $J_K$ . For $I_z > 0$, we find a PKS ground state but again in opposite to previous studies, we find that the PKS ground state is in strong competition with a second ground state candidate not found before. This state is characterized by a strongly polarized central spin in each hexagon and its anti-parallel, weakly polarized (i.e. partially screened) neighbors. We name it central spin (CS) phase., Comment: 12 pages, 12 figures

Strongly correlated layered 2D systems are of central importance in condensed matter physics, but their numerical study is very challenging. Motivated by the enormous successes of tensor networks for 1D and 2D systems, we develop an efficient tensor network approach based on infinite projected entangled-pair states (iPEPS) for layered 2D systems. Starting from an anisotropic 3D iPEPS ansatz, we propose a contraction scheme in which the weakly-interacting layers are effectively decoupled away from the center of the layers, such that they can be efficiently contracted using 2D contraction methods while keeping the center of the layers connected in order to capture the most relevant interlayer correlations. We present benchmark data for the anisotropic 3D Heisenberg model on a cubic lattice, which shows close agreement with quantum Monte Carlo (QMC) and full 3D contraction results. Finally, we study the dimer to N\'eel phase transition in the Shastry-Sutherland model with interlayer coupling, a frustrated spin model which is out of reach of QMC due to the negative sign problem., Comment: 7 pages, 5 figures, 6 pages of supplemental material

Quantum Monte Carlo (QMC) simulations constitute nowadays one of the most powerful methods to study strongly correlated quantum systems, provided that no "sign problem" arises. However, many systems of interest, including highly frustrated magnets, suffer from an average sign that is close to zero in standard QMC simulations. Nevertheless, a possible sign problem depends on the simulation basis, and here we demonstrate how a suitable choice of cluster basis can be used to eliminate or at least reduce the sign problem in highly frustrated magnets that were so far inaccessible to efficient QMC simulations. We focus in particular on the application of a two-spin (dimer)-based QMC method to the thermodynamics of the spin-1/2 Shastry-Sutherland model for SrCu$_2$(BO$_3$)$_2$., Comment: 6 pages including 4 figures; to appear in the proceedings of the XXXII IUPAP Conference on Computational Physics (CCP2021); v2: list of authors changed

The norms or expectation values of infinite projected entangled-pair states (PEPS) cannot be computed exactly, and approximation algorithms have to be applied. In the last years, many efficient algorithms have been devised -- the corner transfer matrix renormalization group (CTMRG) and variational uniform matrix product state (VUMPS) algorithm are the most common -- but it remains unclear whether they always lead to the same results. In this paper, we identify a subclass of PEPS for which we can reformulate the contraction as a variational problem that is algorithm independent. We use this variational feature to assess and compare the accuracy of CTMRG and VUMPS contractions. Moreover, we devise a new variational contraction scheme, which we can extend to compute general N-point correlation functions.

The excitation ansatz for tensor networks is a powerful tool for simulating the low-lying quasiparticle excitations above ground states of strongly correlated quantum many-body systems. Recently, the two-dimensional tensor network class of infinite entangled pair states gained new ground state optimization methods based on automatic differentiation, which are at the same time highly accurate and simple to implement. Naturally, the question arises whether these new ideas can also be used to optimize the excitation ansatz, which has recently been implemented in two dimensions as well. In this paper, we describe a straightforward way to reimplement the framework for excitations using automatic differentiation, and demonstrate its performance for the Hubbard model at half filling., Comment: 26 pages, 5 figures

Motivated by the intriguing properties of the Shastry-Sutherland compound SrCu2(BO3)2 under pressure, with a still debated intermediate plaquette phase appearing at around 20 kbar and a possible deconfined critical point at higher pressure upon entering the antiferromagnetic phase, we have investigated its high-field properties in this pressure range using tunnel diode oscillator (TDO) measurements. The two main new phases revealed by these measurements are fully consistent with those identified by infinite Projected Entangled Pair states (iPEPS) calculations of the Shastry-Sutherland model, a 1/5 plateau and a 10 x 2 supersolid. Remarkably, these phases are descendants of the full-plaquette phase, the prominent candidate for the intermediate phase of SrCu2(BO3)2. The emerging picture for SrCu2(BO3)2 is shown to be that of a system dominated by a tendency to an orthorhombic distortion at intermediate pressure, an important constraint on any realistic description of the transition into the antiferromagnetic phase.

We demonstrate how to map out the phase diagram of a two dimensional quantum many body system with no prior physical knowledge by applying deep \textit{anomaly detection} to ground states from infinite projected entangled pair state simulations. As a benchmark, the phase diagram of the 2D frustrated bilayer Heisenberg model is analyzed, which exhibits a second-order and two first-order quantum phase transitions. We show that in order to get a good qualitative picture of the transition lines, it suffices to use data from the cost-efficient simple update optimization. Results are further improved by post-selecting ground-states based on their energy at the cost of contracting the tensor network once. Moreover, we show that the mantra of ``more training data leads to better results'' is not true for the learning task at hand and that, in principle, one training example suffices for this learning task. This puts the necessity of neural network optimizations for these learning tasks in question and we show that, at least for the model and data at hand, a simple geometric analysis suffices., Comment: Submission to SciPost; code and data available at https://github.com/Qottmann/anomaly-detection-PEPS

The phase diagrams of highly frustrated quantum spin systems can exhibit first-order quantum phase transitions and thermal critical points even in the absence of any long-ranged magnetic order. However, all unbiased numerical techniques for investigating frustrated quantum magnets face significant challenges, and for generic quantum Monte Carlo methods the challenge is the sign problem. Here we report on a general quantum Monte Carlo approach with a loop-update scheme that operates in any basis, and we show that, with an appropriate choice of basis, it allows us to study a frustrated model of coupled spin-1/2 trimers: simulations of the trilayer Heisenberg antiferromagnet in the spin-trimer basis are sign-problem-free when the intertrimer couplings are fully frustrated. This model features a first-order quantum phase transition, from which a line of first-order transitions emerges at finite temperatures and terminates in a thermal critical point. The trimer unit cell hosts an internal degree of freedom that can be controlled to induce an extensive entropy jump at the quantum transition, which alters the shape of the first-order line. We explore the consequences for the thermal properties in the vicinity of the critical point, which include profound changes in the lines of maxima defined by the specific heat. Our findings reveal trimer quantum magnets as fundamental systems capturing in full the complex thermal physics of the strongly frustrated regime., Comment: 27 pages, 10 figures, Resubmission to SciPost

The Hubbard model is the simplest model of interacting fermions on a lattice and is of similar importance to correlated electron physics as the Ising model is to statistical mechanics or the fruit fly to biomedical science. Despite its simplicity, the model exhibits an incredible wealth of phases, phase transitions, and exotic correlation phenomena. While analytical methods have provided a qualitative description of the model in certain limits, numerical tools have shown impressive progress in achieving quantitative accurate results over the last years. This article gives an introduction to the model, motivates common questions, and illustrates the progress that has been achieved over the last years in revealing various aspects of the correlation physics of the model., Comment: Submitted to Annual Reviews, Comments are welcome

We propose a new method for generating programmable interactions in one- and two-dimensional trapped-ion quantum simulators. Here we consider the use of optical tweezers to engineer the sound-wave spectrum of trapped ion crystals. We show that this approach allows us to tune the interactions and connectivity of the ion qubits beyond the power-law interactions accessible in current setups. We demonstrate the experimental feasibility of our proposal using realistic tweezer settings and experimentally relevant trap parameters to generate the optimal tweezer patterns to create target spin-spin interaction patterns in both one- and two-dimensional crystals. Our approach will advance quantum simulation in trapped-ion platforms as it allows them to realize a broader family of quantum spin Hamiltonians.

Tensor network algorithms have proven to be very powerful tools for studying one- and two-dimensional quantum many-body systems. However, their application to three-dimensional (3D) quantum systems has so far been limited, mostly because the efficient contraction of a 3D tensor network is very challenging. In this paper we develop and benchmark two contraction approaches for infinite projected entangled-pair states (iPEPS) in 3D. The first approach is based on a contraction of a finite cluster of tensors including an effective environment to approximate the full 3D network. The second approach performs a full contraction of the network by first iteratively contracting layers of the network with a boundary iPEPS, followed by a contraction of the resulting quasi-2D network using the corner transfer matrix renormalization group. Benchmark data for the Heisenberg and Bose-Hubbard models on the cubic lattice show that the algorithms provide competitive results compared to other approaches, making iPEPS a promising tool to study challenging open problems in 3D., Comment: 12 pages, 13 figures

The two-dimensional infinite projected entangled pair states tensor network is evolved in imaginary time with the full update (FU) algorithm to simulate the Shastry-Sutherland model in a magnetic field at finite temperature directly in the thermodynamic limit. We focus on the phase transition into the $m=1/2$ magnetization plateau, which was observed in experiments on SrCu$_2$(BO$_3$)$_2$. For the largest simulated bond dimension, the early evolution in the high-temperature regime is simulated with the simple update (SU) scheme and then, as the correlation length increases, continued with the FU scheme towards the critical regime. We apply a small symmetry-breaking bias field and then extrapolate towards zero bias using a simple scaling theory in the bias field. The combined SU + FU scheme provides an accurate estimate of the critical temperature, even though the results could not be fully converged in the bond dimension in the vicinity of the transition. The critical temperature estimate is improved with a generalized scaling theory that combines two divergent length scales: One due to the bias, and the other due to the finite bond dimension. The obtained results are consistent with the transition being in the universality class of the two-dimensional classical Ising model. The estimated critical temperature is $3.5(2)$ K, which is well above the temperature $2.1$ K used in the experiments., Comment: 13 pages, 7 figures and 5 tables

At the familiar liquid-gas phase transition in water, the density jumps discontinuously at atmospheric pressure, but the line of these first-order transitions defined by increasing pressures terminates at the critical point, a concept ubiquitous in statistical thermodynamics. In correlated quantum materials, a critical point was predicted and measured terminating the line of Mott metal-insulator transitions, which are also first-order with a discontinuous charge density. In quantum spin systems, continuous quantum phase transitions (QPTs) have been investigated extensively, but discontinuous QPTs have received less attention. The frustrated quantum antiferromagnet SrCu$_2$(BO$_3$)$_2$ constitutes a near-exact realization of the paradigmatic Shastry-Sutherland model and displays exotic phenomena including magnetization plateaux, anomalous thermodynamics and discontinuous QPTs. We demonstrate by high-precision specific-heat measurements under pressure and applied magnetic field that, like water, the pressure-temperature phase diagram of SrCu$_2$(BO$_3$)$_2$ has an Ising critical point terminating a first-order transition line, which separates phases with different densities of magnetic particles (triplets). We achieve a quantitative explanation of our data by detailed numerical calculations using newly-developed finite-temperature tensor-network methods. These results open a new dimension in understanding the thermodynamics of quantum magnetic materials, where the anisotropic spin interactions producing topological properties for spintronic applications drive an increasing focus on first-order QPTs., Comment: 8+4 pages, 4+3 figures

We present an extension of a framework for simulating single quasiparticle or collective excitations on top of strongly correlated quantum many-body ground states using infinite projected entangled pair states, a tensor network ansatz for two-dimensional wave functions in the thermodynamic limit. Our approach performs a systematic summation of locally perturbed states in order to obtain excited eigenstates localized in momentum space, using the corner transfer matrix method, and generalizes the framework to arbitrary unit cell sizes, the implementation of global Abelian symmetries and fermionic systems. Results for several test cases are presented, including the transverse Ising model, the spin-$\frac{1}{2}$ Heisenberg model and a free fermionic model, to demonstrate the capability of the method to accurately capture dispersions. We also provide insight into the nature of excitations at the $k=(\pi,0)$ point of the Heisenberg model., Comment: 13 pages, 10 figures

We present an approach to identify topological order based on unbiased infinite projected entangled-pair states (iPEPS) simulations, i.e. where we do not impose a virtual symmetry on the tensors during the optimization of the tensor network ansatz. As an example we consider the ground state of the toric code model in a magnetic field exhibiting $Z_2$ topological order. The optimization is done by an efficient energy minimization approach based on a summation of tensor environments to compute the gradient. We show that the optimized tensors, when brought into the right gauge, are approximately $Z_2$ symmetric, and they can be fully symmetrized a posteriori to generate a stable topologically ordered state, yielding the correct topological entanglement entropy and modular S and U matrices. To compute the latter we develop a variant of the corner-transfer matrix method which is computationally more efficient than previous approaches based on the tensor renormalization group., Comment: 16 pages, 14 figures

We study the competition between stripe states with different periods and a uniform $d$-wave superconducting state in the extended 2D Hubbard model at 1/8 hole doping using infinite projected entangled-pair states (iPEPS). With increasing strength of negative next-nearest neighbor hopping $t'$, the preferred period of the stripe decreases. For the values of $t'$ predicted for cuprate high-T$_c$ superconductors, we find stripes with a period 4 in the charge order, in agreement with experiments. Superconductivity in the period 4 stripe is suppressed at $1/8$ doping. Only at larger doping, $0.18 \lesssim \delta < 0.25$, the period 4 stripe exhibits coexisting $d$-wave superconducting order. The uniform $d$-wave state is only favored for sufficiently large positive $t'$., Comment: 8 pages, 5 figures

The thermodynamic properties of the Shastry-Sutherland model have posed one of the longest-lasting conundrums in frustrated quantum magnetism. Over a wide range on both sides of the quantum phase transition (QPT) from the dimer-product to the plaquette-based ground state, neither analytical nor any available numerical methods have come close to reproducing the physics of the excited states and thermal response. We solve this problem in the dimer-product phase by introducing two qualitative advances in computational physics. One is the use of thermal pure quantum (TPQ) states to augment dramatically the size of clusters amenable to exact diagonalization. The second is the use of tensor-network methods, in the form of infinite projected entangled pair states (iPEPS), for the calculation of finite-temperature quantities. We demonstrate convergence as a function of system size in TPQ calculations and of bond dimension in our iPEPS results, with complete mutual agreement even extremely close to the QPT. Our methods reveal a remarkably sharp and low-lying feature in the magnetic specific heat around the QPT, whose origin appears to lie in a proliferation of excitations composed of two-triplon bound states. The surprisingly low energy scale and apparently extended spatial nature of these states explain the failure of less refined numerical approaches to capture their physics. Both of our methods will have broad and immediate application in addressing the thermodynamic response of a wide range of highly frustrated magnetic models and materials., Comment: 21 pages, 19 figures

We study second order finite temperature phase transitions of the 2D quantum Ising and interacting honeycomb fermions models using infinite projected entangled pair states (iPEPS). We obtain an iPEPS thermal state representation by Variational Tensor Network Renormalization (VTNR). We find that at the critical temperature $T_c$ the iPEPS correlation length is finite for the computationally accessible values of the iPEPS bond dimension $D$. Motivated by this observation we investigate the application of Finite Correlation Length Scaling (FCLS), which has been previously used for iPEPS simulations of quantum critical points at $T=0$, to obtain precise values of $T_c$ and the universal critical exponents. We find that in the vicinity of $T_c$ the behavior of observables follows well the one predicted by FCLS. Using FCLS we obtain $T_c$ and the critical exponents in agreement with Quantum Monte Carlo (QMC) results except for couplings close to the quantum critical points where larger bond dimensions are required., Comment: 12 pages, 11 figures, published version, presentation improved

Building on the growing evidence based on NMR, magnetization, neutron scattering, ESR, and specific heat that, under pressure, SrCu$_2$(BO$_3$)$_2$ has an intermediate phase between the dimer and the N\'eel phase, we study the competition between two candidate phases in the context of a minimal model that includes two types of intra- and inter-dimer interactions without enlarging the unit cell. We show that the empty plaquette phase of the Shastry-Sutherland model is quickly replaced by a quasi-1D full plaquette phase when intra- and/or inter-dimer couplings take different values, and that this full plaquette phase is in much better agreement with available experimental data than the empty plaquette one., Comment: 19 pages

SU(N) symmetric fermions on a lattice, which can be realized in ultracold-atom-based quantum simulators, have very promising prospects for realizing exotic states of matter. Here we present the ground state phase diagram of the repulsive SU(3) Hubbard model on a honeycomb lattice at 1/3 filling obtained from infinite projected entangled pair states tensor network calculations. In the strongly interacting limit the ground state has plaquette order. Upon decreasing the interaction strength $U/t$ we find a first order transition at $U/t=7.2(2)$ into a dimerized, color-ordered state, which extends down to $U/t=4.5(5)$ at which the Mott transition occurs and the ground state becomes uniform. Our results may serve as a prediction and benchmark for future quantum simulators of SU(3) fermions., Comment: 6 pages, 5 figures

The search for novel unconventional superconductors is a central topic of modern condensed matter physics. Similar to other Mott insulators, Shastry-Sutherland (SSL) systems are predicted to become superconducting when chemically doped. This makes SrCu2(BO3)2, an experimental realization of SSL model, a suitable candidate and understanding of the doping effects in it very important. Here we report doping-induced emergent states in Mg-doped SrCu2(BO3)2, which remain stable up to high magnetic fields. Using four complementary magnetometry techniques and theoretical simulations, a rich impurity-induced phenomenology at high fields is discovered. The results demonstrate a rare example in which even a small doping concentration interacts strongly with both triplets and bound states of triplets, and thus plays a significant role in the magnetization process even at high magnetic fields. Moreover, our findings of the emergence of the very stable impurity pairs provide insights into the anticipated unconventional superconductivity in SrCu2(BO3)2 and related materials.

An infinite projected entangled pair state (iPEPS) is a tensor network ansatz to represent a quantum state on an infinite 2D lattice whose accuracy is controlled by the bond dimension $D$. Its real, Lindbladian or imaginary time evolution can be split into small time steps. Every time step generates a new iPEPS with an enlarged bond dimension $D' > D$, which is approximated by an iPEPS with the original $D$. In Phys. Rev. B 98, 045110 (2018) an algorithm was introduced to optimize the approximate iPEPS by maximizing directly its fidelity to the one with the enlarged bond dimension $D'$. In this work we implement a more efficient optimization employing a local estimator of the fidelity. For imaginary time evolution of a thermal state's purification, we also consider using unitary disentangling gates acting on ancillas to reduce the required $D$. We test the algorithm simulating Lindbladian evolution and unitary evolution after a sudden quench of transverse field $h_x$ in the 2D quantum Ising model. Furthermore, we simulate thermal states of this model and estimate the critical temperature with good accuracy: $0.1\%$ for $h_x=2.5$ and $0.5\%$ for the more challenging case of $h_x=2.9$ close to the quantum critical point at $h_x=3.04438(2)$., Comment: published version, presentation improved

We investigate the minus-sign problem that afflicts quantum Monte Carlo (QMC) simulations of frustrated quantum spin systems, focusing on spin S=1/2, two spatial dimensions, and the extended Shastry-Sutherland model. We show that formulating the Hamiltonian in the diagonal dimer basis leads to a sign problem that becomes negligible at low temperatures for small and intermediate values of the ratio of the inter- and intradimer couplings. This is a consequence of the fact that the product state of dimer singlets is the exact ground state both of the extended Shastry-Sutherland model and of a corresponding "sign-problem-free" model, obtained by changing the signs of all positive off-diagonal matrix elements in the dimer basis. By exploiting this insight, we map the sign problem throughout the extended parameter space from the Shastry-Sutherland to the fully frustrated bilayer model and compare it with the phase diagram computed by tensor-network methods. We use QMC to compute with high accuracy the temperature dependence of the magnetic specific heat and susceptibility of the Shastry-Sutherland model for large systems up to a coupling ratio of 0.526(1) and down to zero temperature. For larger coupling ratios, our QMC results assist us in benchmarking the evolution of the thermodynamic properties by systematic comparison with exact diagonalization calculations and interpolated high-temperature series expansions., Comment: 13 pages including 10 figures; published version with minor changes and corrections

We consider the finite-temperature phase diagram of the $S = 1/2$ frustrated Heisenberg bilayer. Although this two-dimensional system may show magnetic order only at zero temperature, we demonstrate the presence of a line of finite-temperature critical points related to the line of first-order transitions between the dimer-singlet and -triplet regimes. We show by high-precision quantum Monte Carlo simulations, which are sign-free in the fully frustrated limit, that this critical point is in the Ising universality class. At zero temperature, the continuous transition between the ordered bilayer and the dimer-singlet state terminates on the first-order line, giving a quantum critical end point, and we use tensor-network calculations to follow the first-order discontinuities in its vicinity., Comment: 6 pages, 4 figures; supplemental material: 3 pages, 3 figures; v2: as published

Making use of infinite projected entangled pair states, we investigate the ground state phase diagram of the nearest-neighbor spin-1 bilinear-biquadratic Heisenberg model on the triangular lattice. In agreement with previous studies, we find the ferromagnetic, 120 degree magnetically ordered, ferroquadrupolar and antiferroquadrupolar phases, and confirm that all corresponding phase transitions are first order. Moreover, we provide an accurate estimate of the location of the ferroquadrupolar to 120 degree magnetically ordered phase transition, thereby fully establishing the phase diagram. Also, we do not encounter any signs of the existence of a quantum paramagnetic phase. In particular, contrary to the equivalent square lattice model, we demonstrate that on the triangular lattice the one-dimensional Haldane phase does not reach all the way up to the two-dimensional limit. Finally, we investigate the possibility of an intermediate partially-magnetic partially-quadrupolar phase close to $\theta = \pi/2$, and we show that, also contrary to the square lattice case, this phase is not present on the triangular lattice., Comment: 14 pages, 15 figures; v2: shortened section II.B and added a paragraph to section IV.F

We show how to accurately study 2D quantum critical phenomena using infinite projected entangled-pair states (iPEPS). We identify the presence of a finite correlation length in the optimal iPEPS approximation to Lorentz-invariant critical states which we use to perform a finite correlation-length scaling (FCLS) analysis to determine critical exponents. This is analogous to the one-dimensional (1D) finite entanglement scaling with infinite matrix product states. We provide arguments why this approach is also valid in 2D by identifying a class of states that despite obeying the area law of entanglement seems hard to describe with iPEPS. We apply these ideas to interacting spinless fermions on a honeycomb lattice and obtain critical exponents which are in agreement with Quantum Monte Carlo results. Furthermore, we introduce a new scheme to locate the critical point without the need of computing higher order moments of the order parameter. Finally, we also show how to obtain an improved estimate of the order parameter in gapless systems, with the 2D Heisenberg model as an example., Comment: 9 pages, 8 figures

Using infinite projected entangled pair states, we study the ground state phase diagram of the spin-1 bilinear-biquadratic Heisenberg model on the square lattice directly in the thermodynamic limit. We find an unexpected partially nematic partially magnetic phase in between the antiferroquadrupolar and ferromagnetic regions. Furthermore, we describe all observed phases and discuss the nature of the phase transitions involved., Comment: 27 pages, 15 figures; v3: adjusted sections 1 and 3, and added a paragraph to section 5.2.2

In spite of their intrinsic one-dimensional nature matrix product states have been systematically used to obtain remarkably accurate results for two-dimensional systems. Motivated by basic entropic arguments favoring projected entangled-pair states as the method of choice, we assess the relative performance of infinite matrix product states and infinite projected entangled-pair states on cylindrical geometries. By considering the Heisenberg and half-filled Hubbard models on the square lattice as our benchmark cases, we evaluate their variational energies as a function of both bond dimension as well as cylinder width. In both examples we find crossovers at moderate cylinder widths, i.e. for the largest bond dimensions considered we find an improvement on the variational energies for the Heisenberg model by using projected entangled-pair states at a width of about 11 sites, whereas for the half-filled Hubbard model this crossover occurs at about 7 sites., Comment: 11 pages, 9 figures

Infinite projected entangled pair states simulations of the $S=1$ bilinear-biquadratic Heisenberg model on the square lattice reveal an emergent Haldane phase in between the previously predicted antiferromagnetic and 3-sublattice 120$^\circ$ magnetically ordered phases. This intermediate phase preserves SU(2) spin and translational symmetry but breaks lattice rotational symmetry, and it can be adiabatically connected to the Haldane phase of decoupled $S=1$ chains. Our results contradict previous studies which found a direct transition between the two magnetically ordered states., Comment: 5 pages, 4 figures, plus supplemental material