Towards a transferable fermionic neural wavefunction for molecules

Michael Scherbela, Leon Gerard and Philipp Grohs ()
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Michael Scherbela: University of Vienna
Leon Gerard: University of Vienna
Philipp Grohs: University of Vienna

Nature Communications, 2024, vol. 15, issue 1, 1-12

Abstract: Abstract Deep neural networks have become a highly accurate and powerful wavefunction ansatz in combination with variational Monte Carlo methods for solving the electronic Schrödinger equation. However, despite their success and favorable scaling, these methods are still computationally too costly for wide adoption. A significant obstacle is the requirement to optimize the wavefunction from scratch for each new system, thus requiring long optimization. In this work, we propose a neural network ansatz, which effectively maps uncorrelated, computationally cheap Hartree-Fock orbitals, to correlated, high-accuracy neural network orbitals. This ansatz is inherently capable of learning a single wavefunction across multiple compounds and geometries, as we demonstrate by successfully transferring a wavefunction model pre-trained on smaller fragments to larger compounds. Furthermore, we provide ample experimental evidence to support the idea that extensive pre-training of such a generalized wavefunction model across different compounds and geometries could lead to a foundation wavefunction model. Such a model could yield high-accuracy ab-initio energies using only minimal computational effort for fine-tuning and evaluation of observables.

Date: 2024
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DOI: 10.1038/s41467-023-44216-9

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