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arXiv:2407.20065 · Physical review. B./Physical review. B

Learning eigenstates of quantum many-body Hamiltonians within the symmetric subspaces using neural network quantum states

Shuai-Ting Bao, Dian Wu, Pan Zhang, Ling Wang

Published Apr 18, 2025• 3 citations
arXivHTMLPDF

Abstract

The exploration of neural network quantum states has become widespread in studies of complicated quantum many-body systems. However, achieving high precision remains challenging due to the exponential growth of Hilbert space size and the intricate sign structures. Utilizing symmetries of the physical system, we propose a method to evaluate and sample the variational Ansatz within a symmetric subspace. This approach isolates different symmetry sectors, reducing the relevant Hilbert space size by a factor approximately proportional to the size of the symmetry group. It is inspired by exact diagonalization techniques and the work of Choo et al., [Phys. Rev. Lett. 121, 167204 (2018)]. We validate our method using the frustrated spin-$\frac{1}{2}\phantom{\rule{4pt}{0ex}}{J}_{1}\text{\ensuremath{-}}{J}_{2}$ antiferromagnetic Heisenberg chain, and we compare its performance to the case without symmetrization. The results indicate that our symmetric subspace approach achieves a substantial improvement over the full Hilbert space on optimizing the Ansatz, reducing the energy error by orders of magnitude. We also compare the results on degenerate eigenstates with different quantum numbers, highlighting the advantage of operating within a smaller Hilbert subspace.

DOI
10.1103/physrevb.111.l161116

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Neural quantum states (NQS) attract a lot of attention due to their potential to serve as a very expressive variational ansatz for quantum many-body systems. Here we study the main factors governing the applicability of NQS to frustrated magnets by training neural networks to approximate ground states of several moderately-sized Hamiltonians using the corresponding wave function structure on a small subset of the Hilbert space basis as training dataset. We notice that generalization quality, i.e. the ability to learn from a limited number of samples and correctly approximate the target state on the rest of the space, drops abruptly when frustration is increased. We also show that learning the sign structure is considerably more difficult than learning amplitudes. Finally, we conclude that the main issue to be addressed at this stage, in order to use the method of NQS for simulating realistic models, is that of generalization rather than expressibility.
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.
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