Collaborative Research: CyberTraining: Pilot: Cyberinfrastructure-Enabled Quantum Computing Understanding Atomic Structures and Properties of Materials

Quantum computers, with their potential to revolutionize computation, are on the brink of addressing problems that are currently unsolvable by classical computers. Their unique ability to simulate molecular and atomic behavior for understanding material properties would enable researchers to accurately predict characteristics. However, the current utilization of quantum computing in materials science and chemistry is limited to a few researchers. For utility-scale quantum computing, it will be imperative to train the next generation of materials scientists and chemists to harness the power of quantum computing. This will open new avenues for envisioning and discovering materials, including those beneficial for quantum bits (qubits), the fundamental units of quantum information. The development of a diverse, quantum-ready workforce is a key priority in the National Quantum Initiative. It will prepare more individuals for jobs in quantum information science and engineering (QISE), enhance STEM education at all levels, accelerate the exploration of quantum frontiers, and expand the talent pool for future industries. This pilot project is creating a quantum computing training curriculum for undergraduate, graduate students, and researchers in materials science and chemistry. The curriculum covers quantum computing fundamentals, quantum simulations, and quantum machine learning utilizing both IBM quantum hardware and NVIDIA CUDA Quantum GPU-based simulators powered by high-performance computing (HPC), along with classical and quantum simulation tools for atomic-scale structures and material properties. Each summer, the team will host an in-person training workshop at either Purdue University or Arizona State University. Additionally, the project will provide virtual training tutorials throughout the academic year, reaching participants via NSF's ACCESS (Advance Cyberinfrastructure Coordination Ecosystem: Service & Support) program and other channels. The project offers multi-faceted impactful benefits, particularly in its outreach and educational initiatives. It will significantly enhance diversity in the QISE field by specifically targeting underrepresented undergraduate and graduate students, as well as researchers from Minority Serving Institutions (MSIs), including ASU. The project also includes a public forum as part of its summer schools, serving as an important platform for open discussion and knowledge exchange. The project also catalyzes the spread of QISE knowledge as trained researchers and students teach their communities, furthering the science beyond material science and chemistry applications, and an NSF ACCESS affinity group will promote sustained collaboration and growth in QISE. This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.