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Scaling Neural Network Quantum States for Ab Initio Quantum Chemistry

Yu, Chenxi et al.
arXiv (OAI Expanded) · Papers
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chemical-physics
Neural-network quantum states (NNQSs) can represent many-electron wave functions without explicitly enumerating the determinant space, but their accuracy depends jointly on model size and variational-optimization effort. Here we characterize this dependence for a physics-conditioned autoregressive N
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