4 papers
Unfolding an Atomistic World: Atomistic Simulation of Reactor Pressure Vessel Steel Across Year-and-Meter Scales
Haozhi Han, Ruge Zhang, Haoquan Chen +8
Lifetime prediction of reactor pressure vessel (RPV) steel requires bridging atomistic degradation mechanisms with service-scale spatial and temporal regimes, from Angstroms and pi…
ABACUS: An Electronic Structure Analysis Package for the AI Era
Weiqing Zhou, Daye Zheng, Qianrui Liu +55
ABACUS (Atomic-orbital Based Ab-initio Computation at USTC) is an open-source software for first-principles electronic structure calculations and molecular dynamics simulations. It…
SwarmThinkers: Learning Physically Consistent Atomic KMC Transitions at Scale
Qi Li, Kun Li, Haozhi Han +6
Can a scientific simulation system be physically consistent, interpretable by design, and scalable across regimes--all at once? Despite decades of progress, this trifecta remains e…
SparStencil: Retargeting Sparse Tensor Cores to Scientific Stencil Computations via Structured Sparsity Transformation
Qi Li, Kun Li, Haozhi Han +7
Sparse Tensor Cores offer exceptional performance gains for AI workloads by exploiting structured 2:4 sparsity. However, their potential remains untapped for core scientific worklo…