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We present an open-source tensor network Python library for quantum many-body simulations. At its core is an abelian-symmetric tensor, implemented as a sparse block structure managed by logical layer on top of dense multi-dimensional array backend. This serves as the basis for higher-level tensor networks algorithms, operating on matrix product states and projected entangled pair states, implemented here. Using appropriate backend, such as PyTorch, gives direct access to automatic differentiation (AD) for cost-function gradient calculations and execution on GPUs or other supported accelerators. We show the library performance in simulations with infinite projected entangled-pair states, such as finding the ground states with AD, or simulating thermal states of the Hubbard model via imaginary time evolution. We quantify sources of performance gains in those challenging examples allowed by utilizing symmetries., Comment: 10 pages, 6 figures, source code at https://github.com/yastn/yastn

Motivated by the recent experimental study on a quantum Ising magnet $\text{K}_2\text{Co}(\text{SeO}_3)_2$ where spectroscopic evidence of zero-field supersolidity is presented [arXiv: 2402.15869], we simulate the excitation spectrum of the corresponding microscopic $XXZ$ model for the compound, using the recently developed excitation ansatz of infinite projected entangled-pair states (iPEPS). We map out the ground state phase diagram and compute the dynamical spin structure factors across a range of magnetic field strengths, focusing especially on the two supersolid phases found near zero and saturation fields. Our simulated excitation spectra for the zero-field supersolid "Y" phase are in excellent agreement with the experimental data -- recovering the low-energy branches and integer quantized excited energy levels $\omega_n=nJ_{zz}$. Furthermore, we demonstrate the nonlocal multi-spin-flip features for modes at $\omega_2$, indicative of their multi-magnon nature. Additionally, we identify characteristics of the high-field supersolid "V" phase in the simulated spectra, to be compared with future experimental results., Comment: 5 pages, 4 figures

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: 10 pages, 8 figures, source code available at https://github.com/jurajHasik/peps-torch

Motivated by the search for chiral spin liquids (CSL), we consider a simple model defined on the kagome lattice of interacting SU(3) spins (in the fundamental representation) including two-site and three-site permutations between nearest neighbor sites and on triangles, respectively. By combining analytical developments and various numerical techniques, namely exact Lanczos diagonalizations and tensor network variational approaches, we find a rich phase diagram with non-topological (``trivial") and topological (possibly chiral) gapped spin liquids (SLs). Trivial spin liquids include an Affleck-Kennedy-Lieb-Tasaki (AKLT)-like phase and a trimerized phase, the latter breaking the inversion center between the up and down triangles of the kagome lattice. A topological SL is stabilized in a restricted part of the phase diagram by the time-reversal symmetry breaking (complex) 3-site permutation term. Analyzing the chiral edge modes of this topological SL on long cylinders or on finite disks, we have come up with two competing scenarios, either a CSL or a double Chern-Simon SL characterized by a single or by two counter-propagating Wess-Zumino-Witten SU(3)$_1$ chiral mode(s), respectively. In the vicinity of the extended ferromagnetic region we have found a magnetic phase corresponding either to a modulated canted ferromagnet or to a uniform partially magnetized ferromagnet., Comment: 24 pages, 25 figures, 4 tables

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

Dimerized valence bond solids appear naturally in spin-1/2 systems on bipartite lattices, with the geometric frustrations playing a key role both in their stability and the eventual `melting' due to quantum fluctuations. Here, we ask the question of the stability of such dimerized solids in spin-1 systems, taking the anisotropic square lattice with bilinear and biquadratic spin-spin interactions as a paradigmatic model. The lattice can be viewed as a set of coupled spin-1 chains, which in the limit of vanishing inter-chain coupling are known to possess a stable dimer phase. We study this model using the density matrix renormalization group (DMRG) and infinite projected entangled-pair states (iPEPS) techniques, supplemented by the analytical mean-field and linear flavor wave theory calculations. While the latter predicts the dimer phase to remain stable up to a reasonably large interchain-to-intrachain coupling ratio $r \lesssim 0.6$, the DMRG and iPEPS find that the dimer solid melts for much weaker interchain coupling not exceeding $r\lesssim 0.15$. We find the transition into a magnetically ordered state to be first order, manifested by a hysteresis and order parameter jump, precluding the deconfined quantum critical scenario. The apparent lack of stability of dimerized phases in 2D spin-1 systems is indicative of strong quantum fluctuations that melt the dimer solid., Comment: 13 pages, 10 figures

The infinite projected entangled simplex state (iPESS), a type of tensor network (TN) state, has been used successfully for simulating and characterizing {\it non-chiral} spin liquids on the kagome lattice. Here, we demonstrate that iPESS also provides a faithful representation of a {\it chiral} spin liquid (CSL) on the same lattice, namely the ground state of the spin-$1/2$ kagome Heisenberg antiferromagnet with a scalar chirality. By classifying local tensors according to SU$(2)$ and point group symmetries, we construct a chiral ansatz breaking reflection $P$ and time reversal $T$ symmetries while preserving $PT$. The variational TN states are shown to host, for bond dimension $D\ge 8$, a chiral gapless entanglement spectrum following SU$(2)_1$ conformal field theory. The correlation function shows a small weight long-range tail complying with the prediction of the TN bulk-edge correspondence. %{\color{red}With more constraints included, the chiral ansatz is reduced to a non-chiral one which preserves full point group symmetries due to an emergent {\it tensor conservation law} and is of relevance to the ground state at the Heisenberg point. Lastly, by simulations in the complete ansatz family we discuss the transition from the non-chiral spin liquid to the CSL induced by the scalar chirality term.} We identify a non-chiral manifold spanned by only a subset of symmetric tensors where a new emergent {\it tensor conservation law} is realized. This allows us to both probe the stability of the non-chiral spin liquid and discuss its transition to CSL induced by a scalar chirality term.

Motivated by recent experiments on Cs$_2$Cu$_3$SnF$_{12}$ and YCu$_{3}$(OH)$_{6}$Cl$_{3}$, we consider the ${S=1/2}$ Heisenberg model on the kagome lattice with nearest-neighbor super-exchange $J$ and (out-of-plane) Dzyaloshinskii-Moriya interaction $J_D$, which favors (in-plane) ${\bf Q}=(0,0)$ magnetic order. By using both variational Monte Carlo (based upon Gutzwiller-projected fermionic wave functions) and tensor-network approaches (built from infinite projected-entangled pair/simplex states), we show that the ground state develops a finite magnetization for $J_D/J \gtrsim 0.03 - 0.04$, while the gapless spin liquid remains stable for smaller values of the Dzyaloshinskii-Moriya interaction. The relatively small value of $J_D/J$ for which magnetic order sets in is particularly relevant for the interpretation of low-temperature behaviors of kagome antiferromagnets, including ZnCu$_{3}$(OH)$_{6}$Cl$_{2}$. In addition, we assess the spin dynamical structure factors and the corresponding low-energy spectrum, by using the variational Monte Carlo technique. The existence of a continuum of excitations above the magnon modes is reported within the magnetically ordered phase, similarly to what has been detected by inelastic neutron scattering on Cs$_{2}$Cu$_{3}$SnF$_{12}$., Comment: 15 figures

Infinite projected entangled-pair states (iPEPS) have been introduced to accurately describe many-body wave functions on two-dimensional lattices. In this context, two aspects are crucial: the systematic improvement of the {\it Ansatz} by the optimization of its building blocks, i.e., tensors characterized by bond dimension $D$, and the extrapolation scheme to reach the "thermodynamic" limit $D \to \infty$. Recent advances in variational optimization and scaling based on correlation lengths demonstrated the ability of iPEPS to capture the spontaneous breaking of a continuous symmetry in phases such as the antiferromagnetic (N\'eel) phase with high fidelity, in addition to valence-bond solids which are already well described by finite-$D$ iPEPS. In contrast, systems in the vicinity of continuous quantum phase transitions still present a challenge for iPEPS, especially when non-abelian symmetries are involved. Here, we consider the iPEPS Ansatz to describe the continuous transition between the (gapless) antiferromagnet and the (gapped) paramagnet that exists in the $S=1/2$ Heisenberg model on coupled two-leg ladders. In particular, we show how accurate iPEPS results can be obtained down to a narrow interval around criticality and analyze the scaling of the order parameter in the N\'eel phase in a spatially anisotropic situation., Comment: 9 pages, 7 figures, source code available at https://github.com/jurajHasik/peps-torch

Doubts have been raised on the representation of chiral spin liquids exhibiting topological order in terms of projected entangled pair states (PEPSs). Here, starting from a simple spin-1/2 chiral frustrated Heisenberg model, we show that a faithful representation of the chiral spin liquid phase is in fact possible in terms of a generic PEPS upon variational optimization. We find a perfectly chiral gapless edge mode and a rapid decay of correlation functions at short distances consistent with a bulk gap, concomitant with a gossamer long-range tail originating from a PEPS bulk-edge correspondence. For increasing bond dimension, (i) the rapid decrease of spurious features -- SU(2) symmetry breaking and long-range tails in correlations -- together with (ii) a faster convergence of the ground state energy as compared to state-of-the-art cylinder matrix-product state simulations involving far more variational parameters, prove the fundamental relevance of the PEPS ansatz for simulating systems with chiral topological order., Comment: 8 pages, 6 figures, source code available at https://github.com/jurajHasik/peps-torch

A quantum spin liquid (QSL) is a novel phase of matter with long-range entanglement where localized spins are highly correlated with the vanishing of magnetic order. Such exotic quantum states provide the opportunities to develop new theoretical frameworks for many-body physics and have the potential application in realizing robust quantum computations. Here we show that a gapless QSL can naturally emerge from a deconfined quantum critical point (DQCP), which is originally proposed to describe Landau forbidden continuous phase transition between antiferromagnetic (AFM) and valence-bond solid (VBS) phases. Via large-scale tensor network simulations of a square-lattice spin-1/2 frustrated Heisenberg model, both QSL state and DQCP-type AFM-VBS transition are observed. With tuning coupling constants, the AFM-VBS transition vanishes and instead, a gapless QSL phase gradually develops in between. Remarkably, along the phase boundaries of AFM-QSL and QSL-VBS transitions, we always observe the same correlation length exponents $\nu\approx 1.0$, which is intrinsically different from the one of the DQCP-type transition, indicating new types of universality classes. Our results explicitly demonstrate a new scenario for understanding the emergence of gapless QSL from an underlying DQCP. The discovered QSL phase survives in a large region of tuning parameters and we expect its experimental realizations in solid state materials or quantum simulators.

We introduce a new paradigm for scaling simulations with projected entangled-pair states (PEPS) for critical strongly-correlated systems, allowing for reliable extrapolations of PEPS data with relatively small bond dimensions $D$. The key ingredient consists of using the effective correlation length $\chi$ for inducing a collapse of data points, $f(D,\chi)=f(\xi(D,\chi))$, for arbitrary values of $D$ and the environment bond dimension $\chi$. As such we circumvent the need for extrapolations in $\chi$ and can use many distinct data points for a fixed value of $D$. Here, we need that the PEPS has been optimized using a fixed-$\chi$ gradient method, which can be achieved using a novel tensor-network algorithm for finding fixed points of 2-D transfer matrices, or by using the formalism of backwards differentiation. We test our hypothesis on the critical 3-D dimer model, the 3-D classical Ising model, and the 2-D quantum Heisenberg model.

The recent progress in the optimization of two-dimensional tensor networks [H.-J. Liao, J.-G. Liu, L. Wang, and T. Xiang, Phys. Rev. X ${\bf 9}$, 031041 (2019)] based on automatic differentiation opened the way towards precise and fast optimization of such states and, in particular, infinite projected entangled-pair states (iPEPS) that constitute a generic-purpose ${\it Ansatz}$ for lattice problems governed by local Hamiltonians. In this work, we perform an extensive study of a paradigmatic model of frustrated magnetism, the $J_1-J_2$ Heisenberg antiferromagnet on the square lattice. By using advances in both optimization and subsequent data analysis, through finite correlation-length scaling, we report accurate estimations of the magnetization curve in the N\'eel phase for $J_2/J_1 \le 0.45$. The unrestricted iPEPS simulations reveal an $U(1)$ symmetric structure, which we identify and impose on tensors, resulting in a clean and consistent picture of antiferromagnetic order vanishing at the phase transition with a quantum paramagnet at $J_2/J_1 \approx 0.46(1)$. The present methodology can be extended beyond this model to study generic order-to-disorder transitions in magnetic systems., Comment: 12 pages, 9 figures, source code available at https://github.com/jurajHasik/peps-torch

The infinite projected entangled pair states (iPEPS) technique [J. Jordan {\it et al.}, Phys. Rev. Lett. {\bf 101}, 250602 (2008)] has been widely used in the recent years to assess the properties of two-dimensional quantum systems, working directly in the thermodynamic limit. This formalism, which is based upon a tensor-network representation of the ground-state wave function, has several appealing features, e.g., encoding the so-called area law of entanglement entropy by construction; still, the method presents critical issues when dealing with the optimization of tensors, in order to find the best possible approximation to the exact ground state of a given Hamiltonian. Here, we discuss the obstacles that arise in the optimization by imaginary-time evolution within the so-called simple and full updates and connect them to the emergence of a sharp multiplet structure in the "virtual" indices of tensors. In this case, a generic choice of the bond dimension $D$ is not compatible with the multiplets and leads to a symmetry breaking (e.g., generating a finite magnetic order). In addition, varying the initial guess, different final states may be reached, with very large deviations in the magnetization value. In order to exemplify this behavior, we show the results of the $S=1/2$ Heisenberg model on an array of coupled ladders, for which a vanishing magnetization below the critical interladder coupling is recovered only for selected values of $D$, while a blind optimization with a generic $D$ gives rise to a finite magnetization down to the limit of decoupled ladders., Comment: 9 pages, 9 figures

Thermal ripples of graphene are well understood at room temperature, but their quantum counterparts at low temperatures are still in need of a realistic quantitative description. Here we present atomistic path-integral Monte Carlo simulations of freestanding graphene, which show upon cooling a striking classical-quantum evolution of height and angular fluctuations. The crossover takes place at ever-decreasing temperatures for ever-increasing wavelengths so that a completely quantum regime is never attained. Zero-temperature quantum graphene is flatter and smoother than classical at large scales, yet rougher at short scales. The angular fluctuation distribution of the normals can be quantitatively described by coexistence of two Gaussians, one classical strongly T-dependent and one quantum about $2^{\circ}$ wide, of zero-point character. The quantum evolution of ripple-induced height and angular spread should be observable in electron diffraction in graphene and other two-dimensional materials like MoS$_2$, bilayer graphene, boron nitride, etc., Comment: 6 pages, 6 figures, paper is accompanied by supplementary material available in Ancillary files or inside the directory anc/ included in the source of this manuscript