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arXiv · 2306.16705

NNQS-Transformer: an Efficient and Scalable Neural Network Quantum States Approach for Ab initio Quantum Chemistry

Yangjun Wu·Chu Guo·Yi Fan·Pengyu Zhou·Honghui Shang
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Abstract

Neural network quantum state (NNQS) has emerged as a promising candidate for quantum many-body problems, but its practical applications are often hindered by the high cost of sampling and local energy calculation. We develop a high-performance NNQS method for \textit{ab initio} electronic structure calculations. The major innovations include: (1) A transformer based architecture as the quantum wave function ansatz; (2) A data-centric parallelization scheme for the variational Monte Carlo (VMC) algorithm which preserves data locality and well adapts for different computing architectures; (3) A parallel batch sampling strategy which reduces the sampling cost and achieves good load balance; (4) A parallel local energy evaluation scheme which is both memory and computationally efficient; (5) Study of real chemical systems demonstrates both the superior accuracy of our method compared to state-of-the-art and the strong and weak scalability for large molecular systems with up to $120$ spin orbitals.

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Yangjun Wu, Chu Guo, Yi Fan, Pengyu Zhou, Honghui Shang. 2023-06-29. NNQS-Transformer: an Efficient and Scalable Neural Network Quantum States Approach for Ab initio Quantum Chemistry. https://arxiv.org/abs/2306.16705

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