Aiichiro Nakano, USC
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Abstract:
Light-matter dynamics in topological quantum materials could enable ultrafast (petahertz) and ultralow-energy (attojoule) computing and sensing devices toward sustainable AI-embedded future. A challenge is simulating multiple field and particle equations for light, electrons, and atoms over vast spatiotemporal scales. Meanwhile, high-performance computing is at a historic crossroads, where traditional modeling and simulation applications may not survive the increasing heterogeneity and low-precision focuses of hardware.
We have developed a divide-conquer-recombine (DCR)/metamodel-space-algebra (MSA) paradigm to solve the multiscale/multiphysics/heterogeneity/low-precision challenge harnessing hardware heterogeneity and hybrid-precision arithmetic. We have thereby developed a MLMD (multiscale light-matter dynamics) software composed of first-principles DC-MESH (divide-and- conquer Maxwell-Ehrenfest-surface hopping) module for nonadiabatic quantum dynamics (NAQMD) and AI-accelerated XS-NNQMD (excited-state neural-network quantum molecular dynamics) module to expand the spatiotemporal scales of NAQMD. Using 60,000 GPUs of the Aurora supercomputer at Argonne National Laboratory, the DC-MESH and XS-NNQMD modules achieved nearly perfect scalability with 1.87 Exaflop/s performance for the former, thus allowing the simulation of light-induced switching of topological superlattices for future ferroelectric ‘topotronics’.
This work suggests new algorithm-hardware co-design pathways at the nexus of post-exascale computing, quantum computing, and AI.
Bio:
Aiichiro Nakano is a Professor of Computer Science with joint appointments in Physics & Astronomy, Quantitative & Computational Biology, and Collaboratory for Advanced Computing and Simulations at the University of Southern California (USC). He has authored 500+ refereed articles in the areas of scalable scientific algorithms, scientific visualization and machine learning, and computational materials science. He is a recipient of the National Science Foundation Career Award, Okawa Foundation Faculty Research Award, U.S. Department of Energy Aurora Early Science Program Award, and Best Paper Awards at IEEE/ACM Supercomputing, IEEE Virtual Reality, IEEE PDSEC, and ACM HPCAsia. He is a Fellow of the American Physical Society.