Breaking the Exascale Barrier for the Electronic Structure Problem in Ab-Initio Molecular Dynamics
The Non-Orthogonal Local Submatrix Method (NOLSM) was developed to solve electronic structure problems in molecular dynamics simulations efficiently. It successfully achieved a sustained performance exceeding 1.1 EFLOP/s in mixed FP16/FP32 arithmetic, breaking the exascale barrier for this computational task.