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physics.chem-ph2026
Foundation Neural-Network Quantum States for Molecular Potential Energy Surfaces in Second Quantization
Lizhong Fu, Jianan Wei, Wenguan Wang +1
Second-quantized neural-network quantum states have achieved accurate molecular energies, but extending them across molecular geometries requires a shared representation of the geo…
physics.chem-ph2026
Scaling Neural Network Quantum States for Ab Initio Quantum Chemistry
Chenxi Yu, Hanlin Kong, Jianan Wei +4
Neural-network quantum states (NNQSs) can represent many-electron wave functions without explicitly enumerating the determinant space, but their accuracy depends jointly on model s…
physics.chem-ph2025★ 2 cited
NNQS-AFQMC: Neural network quantum states enhanced fermionic quantum Monte Carlo
Zhi-Yu Xiao, Bowen Kan, Huan Ma +2
We introduce an efficient approach to implement neural network quantum states (NNQS) as trial wavefunctions in auxiliary-field quantum Monte Carlo (AFQMC). NNQS are a recently deve…