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arXiv:2102.06715 · Physical review. B./Physical review. B

Simulation of three-dimensional quantum systems with projected entangled-pair states

Patrick C. G. Vlaar, Philippe Corboz

Published May 19, 2021• 38 citations
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Abstract

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.

DOI
10.1103/physrevb.103.205137

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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.
Infinite projected entangled-pair states (iPEPS) provide a powerful tool for studying strongly correlated systems directly in the thermodynamic limit. A core component of the algorithm is the approximate contraction of the iPEPS, where the computational bottleneck typically lies in the singular value or eigenvalue decompositions involved in the renormalization step. This is particularly true on GPUs, where tensor contractions are substantially faster than these decompositions. Here we propose a contraction scheme for C4vC_{4v}C4v​-symmetric tensor networks based on combining the corner transfer matrix renormalization group (CTMRG) with QR-decompositions which are substantially faster, especially on GPUs. Our approach achieves up to two orders of magnitude speedup compared to standard CTMRG without loss of accuracy and yields state-of-the-art results for the Heisenberg and J1J_1J1​-J2J_2J2​ models in less than 1 h on an H100 GPU.
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 for layered 2D systems. Starting from an anisotropic 3D infinite projected entangled-pair state 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 and full 3D contraction results. Finally, we study the dimer to Néel phase transition in the Shastry-Sutherland model with interlayer coupling, a frustrated spin model that is out of reach of quantum Monte Carlo due to the negative sign problem.
Calculation of observables with three-dimensional projected entangled pair states is generally hard, as it requires a contraction of complex multi-layer tensor networks. We utilize the multi-layer structure of these tensor networks to largely simplify the contraction. The proposed approach involves the usage of the layer structure both to simplify the search for the boundary projected entangled pair states and the single-layer mapping of the final corner transfer matrix renormalization group contraction. We benchmark our results on the cubic lattice Heisenberg model, reaching the bond dimension D = 7 , and find a good agreement with the previous results. Published by the American Physical Society 2024
We propose a pair of approximations that allows the leading order computational cost of contracting an infinite projected entangled-pair state (iPEPS) to be reduced from O(χ3D6)\mathcal{O}(χ^3D^6)O(χ3D6) to O(χ3D3)\mathcal{O}(χ^3D^3)O(χ3D3) when using a corner-transfer approach. The first approximation involves (i) reducing the environment needed for truncation of the boundary tensors (ii) relies on the sequential contraction and truncation of bra and ket indices, rather than doing both together as with the established algorithm. To verify the algorithm, we perform benchmark simulations over square lattice Heisenberg model and obtain results that are comparable to the standard iPEPS algorithm. The improvement in computational cost enables us to perform large bond dimension calculations, extending its potential to solve challenging problems.
The infinite projected entangled-pair state (iPEPS) algorithm is one of the most efficient techniques for studying the ground-state properties of two-dimensional quantum lattice Hamiltonians in the thermodynamic limit. Here, we show how the algorithm can be adapted to explore nearest-neighbor local Hamiltonians on the ruby and triangle-honeycomb lattices, using the corner transfer matrix (CTM) renormalization group for 2D tensor network contraction. Additionally, we show how the CTM method can be used to calculate the ground-state fidelity per lattice site and the boundary density operator and entanglement entropy (EE) on an infinite cylinder. As a benchmark, we apply the iPEPS method to the ruby model with anisotropic interactions and explore the ground-state properties of the system. We further extract the phase diagram of the model in different regimes of the couplings by measuring two-point correlators, ground-state fidelity, and EE on an infinite cylinder. Our phase diagram is in agreement with previous studies of the model by exact diagonalization.
Variational tensor network optimization has become a powerful tool for studying classical statistical models in two dimensions. However, its application to three-dimensional systems remains limited, primarily due to the high computational cost associated with evaluating the free-energy density and its gradient. This process requires contracting a triple-layer tensor network composed of a projected entangled pair operator and projected entangled pair states. In this paper, we employ a split corner-transfer renormalization group scheme tailored for the contraction of such a triple-layer network, which reduces the computational complexity while keeping high accuracy. Through numerical benchmarks on the three-dimensional classical Ising model, we demonstrate that the proposed scheme achieves numerical results comparable to the most recent Monte Carlo simulations, providing a substantial speedup over previous variational tensor network approaches. This makes this method well-suited for efficient gradient-based optimization in three-dimensional tensor network simulations.