Pushing the limit of molecular dynamics with ab initio accuracy to 100 million atoms with machine learning

1 May 2020 Weile Jia Han Wang Mohan Chen Denghui Lu Lin Lin Roberto Car Weinan E Linfeng Zhang

For 35 years, {\it ab initio} molecular dynamics (AIMD) has been the method of choice for modeling complex atomistic phenomena from first principles. However, most AIMD applications are limited by computational cost to systems with thousands of atoms at most... (read more)

PDF Abstract