Jiayu Dai

Nov 6, 2024 | nature.com | Bo Chen |Duo Zhang |Fei Liu |Mohan Chen |Jun Cheng |Jiayu Dai | +2 more

AbstractMolecular dynamics (MD) is an indispensable atomistic-scale computational tool widely-used in various disciplines. In the past decades, nearly all ab initio MD and machine-learning MD have been based on the general-purpose central/graphics processing units (CPU/GPU), which are well-known to suffer from their intrinsic “memory wall” and “power wall” bottlenecks.