2 papers
physics.chem-ph2025
A Machine Learning Model for the Chemistry of a Solvated Electron
Ruiqi Gao, Pinchen Xie, Roberto Car
In molecular simulations, machine-learning force fields can achieve ab initio accuracy at a lower cost but remain limited in the explicit modeling of electrons. In this work, we de…
physics.comp-ph2024
Enhanced Deep Potential Model for Fast and Accurate Molecular Dynamics; Application to the Hydrated Electron
Ruiqi Gao, Yifan Li, Roberto Car
In molecular simulations, neural network force fields aim at achieving \emph{ab initio} accuracy with reduced computational cost. This work introduces enhancements to the Deep Pote…