2 papers
cs.DC2025
Scaling Neural-Network-Based Molecular Dynamics with Long-Range Electrostatic Interactions to 51 Nanoseconds per Day
Jianxiong Li, Beining Zhang, Mingzhen Li +7
Neural network-based molecular dynamics (NNMD) simulations incorporating long-range electrostatic interactions have significantly extended the applicability to heterogeneous and io…
cs.DC2024
Scaling Molecular Dynamics with ab initio Accuracy to 149 Nanoseconds per Day
Jianxiong Li, Boyang Li, Zhuoqiang Guo +7
Physical phenomena such as chemical reactions, bond breaking, and phase transition require molecular dynamics (MD) simulation with ab initio accuracy ranging from milliseconds to m…