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arXiv:2211.07749

High-accuracy variational Monte Carlo for frustrated magnets with deep neural networks

Roth, Christopher, Szabó, Attila, Allan H. MacDonald

Published Nov 14, 2022• 1 citation
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Abstract

We show that neural quantum states based on very deep (4--16-layered) neural networks can outperform state-of-the-art variational approaches on highly frustrated quantum magnets, including quantum-spin-liquid candidates. We focus on group convolutional neural networks (GCNNs) that allow us to impose space-group symmetries on our ansätze. We achieve state-of-the-art ground-state energies for the $J_1-J_2$ Heisenberg models on the square and triangular lattices, in both ordered and spin-liquid phases, and discuss ways to access low-lying excited states in nontrivial symmetry sectors. We also compute spin and dimer correlation functions for the quantum paramagnetic phase on the triangular lattice, which do not indicate either conventional or valence-bond ordering.

DOI
10.48550/arxiv.2211.07749

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Establishing quantum spin liquid physics in microscopic models is a daunting task due to a variety of competing low-energy states, requiring sophisticated computational approaches to find the true ground state. Here, the authors present such a technique, based on neural networks with space-group symmetry, to obtain significantly improved ground-state wave functions of frustrated Heisenberg models. The authors also use this approach to find excited states and provide a blueprint for testing analytical predictions from spin-liquid theories.
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The use of artificial neural networks to represent quantum wave functions has recently attracted interest as a way to solve complex many-body problems. The potential of these variational parametrizations has been supported by analytical and numerical evidence in controlled benchmarks. While approaching the end of the early research phase in this field, it becomes increasingly important to show how neural-network states perform for models and physical problems that constitute a clear open challenge for other many-body computational methods. In this paper, we start addressing this aspect, concentrating on a presently unsolved model describing two-dimensional frustrated magnets. Using a fully convolutional neural network model as a variational ans\"atz, we study the frustrated spin-1/$2{J}_{1}\text{\ensuremath{-}}{J}_{2}$ Heisenberg model on the square lattice. We demonstrate that the resulting predictions for both ground-state energies and properties are competitive with, and often improve upon, existing state-of-the-art methods. In a relatively small region in the parameter space, corresponding to the maximally frustrated regime, our ans\"atz exhibits comparatively good but not the best performance. The gap between the complexity of the models adopted here and those routinely adopted in deep-learning applications is, however, still substantial, such that further improvements in future generations of neural-network quantum states are likely to be expected.
Neural networks are a promising tool for simulating quantum many body systems. Recently, it has been shown that neural network-based models describe quantum many body systems more accurately when they are constrained to have the correct symmetry properties. In this paper, we show how to create maximally expressive models for quantum states with specific symmetry properties by drawing on literature from the machine learning community. We implement group equivariant convolutional networks (G-CNN) \cite{cohen2016group}, and demonstrate that performance improvements can be achieved without increasing memory use. We show that G-CNNs achieve very good accuracy for Heisenberg quantum spin models in both ordered and spin liquid regimes, and improve the ground state accuracy on the triangular lattice over other variational Monte-Carlo methods.
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