Corpus ID: 237941186

Autoregressive neural-network wavefunctions for ab initio quantum chemistry

@article{Barrett2021AutoregressiveNW,
  title={Autoregressive neural-network wavefunctions for ab initio quantum chemistry},
  author={Thomas D. Barrett and Aleksei O. Malyshev and A. I. Lvovsky},
  journal={ArXiv},
  year={2021},
  volume={abs/2109.12606}
}
Performing electronic structure calculations is a canonical many-body problem that has recently emerged as a challenging new paradigm for neural network quantum states (NNQS). Here, we parameterise the electronic wavefunction with a novel autoregressive neural network (ARN) that permits highly efficient and scalable sampling, whilst also embedding physical priors that reflect the structure of molecular systems without sacrificing expressibility. This allows us to perform electronic structure… Expand

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