Autoregressive neural-network wavefunctions for ab initio quantum chemistry

• URL: http://arxiv.org/abs/2109.12606v1
• Date: Sun, 26 Sep 2021 13:44:41 GMT
• Title: Autoregressive neural-network wavefunctions for ab initio quantum chemistry
• Authors: Thomas D. Barrett, Aleksei Malyshev and A. I. Lvovsky
• Abstract summary: We parameterise the electronic wavefunction with a novel autoregressive neural network (ARN) This allows us to perform electronic structure calculations on molecules with up to 30 spin-orbitals.
• Score: 3.5987961950527287
• License: http://creativecommons.org/licenses/by-nc-sa/4.0/
• Abstract: 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 calculations on molecules with up to 30 spin-orbitals - which consider multiple orders of magnitude more Slater determinants than previous applications of conventional NNQS - and we find that our ansatz can outperform the de-facto gold-standard coupled cluster methods even in the presence of strong quantum correlations. With a highly expressive neural network for which sampling is no longer a computational bottleneck, we conclude that the barriers to further scaling are not associated with the wavefunction ansatz itself, but rather are inherent to any variational Monte Carlo approach.

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