Exascale Simulations of Quantum Materials Guided by AI 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 and education on atomically thin two-dimensional and other materials using our AI and quantum-computing enabled exascale materials simulator (AIQ-XMaS). Specifically, I will describe (1) self-assembly of layered material metastructures for scalable and robust manufacturing of quantum emitters for future quantum information science and technology; and (2) excited-state neural-network quantum molecular dynamics (NNQMD) 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 and skyrmionium for emerging ultralow-power polar topotronics.