Quantum Materials Research at the Nexus of Exascale Simulation, Artificial Intelligence and Quantum Computing

Computing landscape is evolving rapidly. Exascale computers have arrived, and quantum supremacy has been demonstrated for several problems, while artificial intelligence (AI) is transforming every aspect of science and engineering. Atomistic simulations at the exa-quantum-AI nexus are revolutionizing quantum materials research. I will describe research on atomically thin two-dimensional and other materials under National Science Foundation (NSF) cybermanufacturing and cybertraining projects using our AI and quantum-computing enabled exascale materials simulator<b><i> (</i></b>AIQ-XMaS). Specifically, I will describe excited-state neural-network quantum molecular dynamics (NNQMD) simulations trained by first-principles nonadiabatic quantum molecular dynamics (NAQMD) to prove the exciting concept of picosecond optical, electrical and mechanical control of symmetric breaking in topological ferroelectric skyrmion, skyrmionium and meron for emerging ultralow-power polar topotronics. This research was supported by NSF Future Manufacturing Program, Award 2036359, and NSF Cybertraining Program, Award 2118061. Simulations were performed at Argonne Leadership Computing Facility under DOE INCITE and Aurora Early Science programs and at Center for Advanced Research Computing of the University of Southern California.