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cond-mat.mtrl-sci2025
A many-body characterization of the fundamental gap in monolayer CrI
Daniel Staros, Abdulgani Annaberdiyev, Kevin Gasperich +3
The many-body fixed-node and fixed-phase spin-orbit Diffusion Monte Carlo (DMC) methods are applied to accurately predict the fundamental gap of monolayer CrI - the first exper…
physics.chem-ph2025★ 2 cited
Pushing the Accuracy Limit of Foundation Neural Network Models with Quantum Monte Carlo Forces and Path Integrals
Anouar Benali, Thomas Plé, Olivier Adjoua +18
We propose an end-to-end integrated strategy to produce highly accurate quantum chemistry (QC) synthetic datasets (energies and forces) aimed at deriving Foundation Machine Learnin…