[New and updated results were published in Nature Chemistry, doi:10.1038/s41557-020-0544-y.] The electronic Schrödinger equation describes fundamental properties of molecules and materials, but can only be solved analytically for the hydrogen atom. The numerically exact full configuration-interaction method is exponent…
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Electronic excited states in deep variational Monte Carlophysics.chem-ph
Deep QMC method accurately computes electronic excited states.
problem Accurate calculation of electronic excited states in large systems.
method Extends variational QMC with deep neural networks for excited states.
result Consistently achieves high accuracy for low-lying excited states.
Deep QMC ansatzes improve variational QMC accuracy.
problem Improving variational QMC accuracy with neural network ansatzes.
method Analysis of deep neural network ansatzes PauliNet and FermiNet convergence to fixed-node limit.
result Deep QMC ansatzes can reach fixed-node limit with large network sizes.