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arXiv:1303.2431

A Study of Highly Frustrated Spin Systems with mixed PEPS in Infinite Honeycomb Lattice

Huan He, Zhen Wang, Chuan‐Feng Li, Yong‐Jian Han, Guang‐Can Guo

Published Mar 11, 2013• 0 citations
arXivHTMLPDF

Abstract

Highly frustrated spin systems represent a central and challenging problem in condensed mater physics. To this problem, we introduce an algorithm based on mixed projected entangled pair states (m-PEPS), which is a novel type of tensor network. We use the famous Kitaev model on an infinite honeycomb lattice, which can be solved exactly, as a benchmark. With very limited parameters and finite scaling, our calculation results are in good agreement with the exact results, indicating the efficiency of our algorithm. After presenting the benchmark, we investigate the Kitaev-Heisenberg model, which was proposed to describe the effective magnetic momentum interaction in iridate Na$_2$IrO$_3$ which may be used to realize the spin liquid phase. However, our calculations suggest that the gapless spin liquid phase is not robust at the thermodynamic limit, and thus this phenomenon is very difficult to observe.

DOI
10.48550/arxiv.1303.2431

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Highly frustrated spin systems represent a central and challenging problem in condensed mater physics. To this problem, we introduce an algorithm based on mixed projected entangled pair states (m-PEPS), which is a novel type of tensor network. We use the famous Kitaev model on an infinite honeycomb lattice, which can be solved exactly, as a benchmark. With very limited parameters and finite scaling, our calculation results are in good agreement with the exact results, indicating the efficiency of our algorithm. After presenting the benchmark, we investigate the Kitaev-Heisenberg model, which was proposed to describe the effective magnetic momentum interaction in iridate Na2_22​IrO3_33​ which may be used to realize the spin liquid phase. However, our calculations suggest that the gapless spin liquid phase is not robust at the thermodynamic limit, and thus this phenomenon is very difficult to observe.
We study the extent of the spin liquid phases in the Kitaev-Heisenberg model using infinite projected entangled-pair states tensor network ansatz wave functions directly in the thermodynamic limit. To assess the accuracy of the ansatz wave functions, we perform benchmarks against exact results for the Kitaev model and find very good agreement for various observables. In the case of the Kitaev-Heisenberg model, we confirm the existence of six different phases: N\'eel, stripy, ferromagnetic, zigzag, and two spin liquid phases. We find finite extents for both spin liquid phases and discontinuous phase transitions connecting them to symmetry-broken phases.
The proliferation of quantum fluctuations and long-range entanglement presents an outstanding challenge for the numerical simulation of interacting spin systems with exotic ground states. Here, we present a Chebyshev iterative method that gives access to the thermodynamic properties and critical behavior of frustrated quantum spin models with good accuracy. The computational complexity scales linearly with the Hilbert space dimension and the number of Chebyshev iterations used to approximate the eigenstates. Using this approach, we calculate the spin correlations of the Kitaev-Heisenberg model, a paradigmatic model of honeycomb iridates that exhibits a rich phase diagram including a quantum spin liquid phase. Our results are benchmarked against exact diagonalization and a popular iterative method based on thermal pure quantum (TPQ) states. All methods accurately predict a transition to a stripy (spin-liquid) phase for the critical value of the Kitaev coupling $ J_K \approx -1.3 J_H $ (JK≈−8.0JHJ_K \approx -8.0 J_HJK​≈−8.0JH​) for honeycomb layers with ferromagnetic Heisenberg interactions (JH>0J_{H}>0JH​>0). Our findings suggest that a hybrid Chebyshev-TPQ approach could open the door to previously unattainable studies of quantum spin models in two dimensions.
We study the ground-state phase diagram of the spin-1/21/21/2 Kitaev-Heisenberg model on the bilayer honeycomb lattice with large-scale tensor network calculations based on the infinite projected entangled pair state technique as well as high-order series expansions. We find that beyond various magnetically ordered phases, including ferromagnetic, zigzag, antiferromagnetic (AFM) and stripy states, two extended quantum spin liquid phases arise in the proximity of the Kitaev limit. While these ordered phases also appear in the monolayer Kitaev-Heisenberg model, our results further show that a valence bond solid state emerges in a relatively narrow range of parameter space between the AFM and stripy phases, which can be adiabatically connected to isolated Heisenberg dimers. Our results highlight the importance of considering interlayer interactions on the emergence of novel quantum phases in the bilayer Kitaev materials.
Determining the properties of quantum many-body systems is a central challenge in modern physics. Being able to determine the macroscopic properties of a system from its microscopic description would hasten progress in many fields of science and technology. However, we currently lack the tools to solve such problems generally, or even to develop a theoretical intuition about how many systems might behave. From a simple Hamiltonian description of the system, one may obtain complex, highly correlated collective behaviour. Computational techniques have played a major part in the effort to determine properties of quantum many-body systems. However, as the total degrees of freedom in the system scales exponentially in the system size, numerical diagonalization of the Hamiltonian quickly becomes computationally intractable and one must develop more efficient approximate techniques to explore the system. Present numerical methods such as quantum Monte Carlo and series expansion have provided insight into many systems of interest, but are also held back by fundamental difficulties. In this thesis, we focus on tensor networks, a relatively new ansatz for representing quantum many-body states. Tensor networks are motivated by two ideas from quantum information: firstly, that quantum entanglement is the source of the immense difficulty of simulating quantum systems classically, and secondly that the ground states of certain Hamiltonians exist in a low-entanglement region of the entire Hilbert space. The strength of tensor networks is that they provide a systematic way of representing this class of low-entanglement quantum states. In particular, this thesis describes the iPEPS algorithm for computing the ground states of infinite, two-dimensional quantum lattice systems based on the Projected Entangled Pair States (PEPS) ansatz. We then benchmark the algorithm by computing the phase diagrams of several systems that have been studied with other techniques. Lastly, we apply our algorithm to problems that are not well solved by current approaches, such as frustrated spin systems.
The tensor network algorithm, a family of prevalent numerical methods for quantum many-body problems, aptly captures the entanglement properties intrinsic to quantum systems, enabling precise representation of quantum states. However, its computational cost is notably high, particularly in calculating physical observables like correlation functions. To surmount the computational challenge and enhance efficiency, we propose integrating the Green's function Monte Carlo (GFMC) method with the projected entangled pair state (PEPS) ansatz. This approach combines the high-efficiency characteristics of Monte Carlo with the sign-free nature of tensor network states and proves effective in addressing the computational bottleneck. To showcase its prowess, we apply this hybrid approach to investigate the antiferromagnetic ${J}_{1}\text{\ensuremath{-}}{J}_{2}$ Heisenberg model on the square lattice, a model notorious for its sign problem in quantum Monte Carlo simulations. Our results reveal a substantial improvement in the accuracy of ground-state energy when utilizing a preliminary PEPS as the guiding wave function for GFMC. By calculating the structure factor and spin-spin correlation functions, we further characterize the phase diagram, identifying a possible columnar valence-bond state phase within the intermediate parameter range of 0.52<J2/J1<0.580.52<{J}_{2}/{J}_{1}<0.580.52<J2​/J1​<0.58. This comprehensive study underscores the efficacy of our combined approach, demonstrating its ability to accurately simulate frustrated quantum spin systems while ensuring computational efficiency.
Infinite Projected entangled-pair state (iPEPS) is a two-dimensional tensor network (TN) ansatz targeting the ground states of lattice models directly in the thermodynamic limit. It is the most successful among the true two-dimensional TN methods, challenging the more common density matrix renormalization group computations conducted on a finite-width cylinders. iPEPS, being a variational method does not suffer from the infamous sign problem, and hence could be readily applied to both fermionic problems off the half-filling and frustrated spin system. Using the imaginary-time optimization, the so called Full Update, led to the celebrated results of iPEPS such as the analysis of stripes in doped t-J and Hubbard models or the insight into the magnetization plateaus in Shastry-Sutherland model. However, the physics of the continuous phase transitions from the symmetry-broken Neel phase into the valence-bond solids or spin-liquids in frustrated magnets is still eluding iPEPS. The main difficulty lies in the optimization, since Full Update is just not precise enough. In the pursuit of the best variational iPEPS states, the gradient methods were put forward in 2016 by Corboz and Vanderstraeten. However, due to their complex nature, they have not been widely adopted especially for iPEPS ansatze with larger unit cells. We will introduce an alternative approach first applied in the context of iPEPS by Liao et al., based on the well established method of Algorithmic differentiation (AD) which allows us to evaluate gradients for iPEPS in a robust and conceptually simple way. Finally, we will present the results of our investigation into the physics of frustrated magnets putting AD to work.