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physics.chem-ph2025
Towards Routine Condensed Phase Simulations with Delta-Learned Coupled Cluster Accuracy: Application to Liquid Water
Niamh O'Neill, Benjamin X. Shi, William Baldwin +5
Simulating liquid water to an accuracy that matches its wealth of available experimental data requires both precise electronic structure methods and reliable sampling of nuclear (q…
physics.chem-ph2024
Ab initio machine learning simulation of calcium carbonate from aqueous solutions to the solid state
Pablo M. Piaggi, Julian D. Gale, Paolo Raiteri
A first principles machine learning model has been developed aimed at studying the formation of calcium carbonate from aqueous solution using molecular dynamics simulations. The mo…