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Towards a transferable fermionic neural wavefunction for molecules - Nature Communications

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Towards a transferable fermionic neural wavefunction for molecules - Nature Communications

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.

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Towards a transferable fermionic neural wavefunction for molecules - Nature Communications

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Towards a transferable fermionic neural wavefunction for molecules - Nature Communications

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