A bounded-degree graph recurrent neural network, augmented with RBM-inspired correlators and a semistochastic energy estimator, reaches chemical accuracy for H50, an iron-sulfur cluster model, and a 3D H18 cluster.
Neuralized Fermionic Tensor Networks for Quantum Many-Body Systems
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abstract
We describe a class of neuralized fermionic tensor network states (NN-fTNS) that introduce non-linearity into fermionic tensor networks through configuration-dependent neural network transformations of the local tensors. The construction uses the fTNS algebra to implement a natural fermionic sign structure and is compatible with standard tensor network algorithms, but gains enhanced expressivity through the neural network parametrization. Using the 1D and 2D Fermi-Hubbard models as benchmarks, we demonstrate that NN-fTNS achieve order of magnitude improvements in the ground-state energy compared to pure fTNS with the same bond dimension, and can be systematically improved through both the tensor network bond dimension and the neural network parametrization. Compared to existing fermionic neural quantum states (NQS) based on Slater determinants and Pfaffians, NN-fTNS offer a physically motivated alternative fermionic structure. Furthermore, compared to such states, NN-fTNS naturally exhibit improved computational scaling and we demonstrate a construction that achieves linear scaling with the lattice size.
fields
physics.chem-ph 1years
2025 1verdicts
CONDITIONAL 1representative citing papers
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Hybrid tensor network and neural network quantum states for quantum chemistry
A bounded-degree graph recurrent neural network, augmented with RBM-inspired correlators and a semistochastic energy estimator, reaches chemical accuracy for H50, an iron-sulfur cluster model, and a 3D H18 cluster.