Equipment: MRI: Track 1 Acquisition of a High-Performance GPU Compute Cluster for Quantum- and AI-driven Chemistry and Materials Research

This project supports the acquisition and operation of a dedicated graphics processing unit (GPU)-based, large-memory, parallel high-performance supercomputing cluster, as a state-of-the-art resource for AI- and quantum-driven chemistry and materials research at the University of New Mexico (UNM). The computing resource will enable simulations algorithm development by faculty and researchers from chemistry, physics, and engineering, with shared affiliations through the Center for Computational Chemistry (C^3) and Center for Quantum Information and Control, an NSF Focused Research Hub in Theoretical Physics. The system will serve as a critical resource for advancing understanding of the complex quantum phenomena underlying the computational design of new chemicals, biomolecules, reactions, and materials, and the development of novel quantum computing algorithms for simulating complex many-body systems. The broader societal impact of the instrument will be achieved via its use for education and training of the next generation of interdisciplinary chemistry, chemical biology, and materials researchers through the NSF Research Traineeship (NRT) Quantum Photonics and Quantum Technology (QPAQT) graduate program, the Quantum Undergraduate Research Experience at the Center for High Technology Materials (QU-REACH) summer program, and new computationally-driven courses. The research enabled by the supercomputing cluster addresses the need to significantly deepen understanding of correlations and emergent quantum phenomena at both the electronic and interacting atomic length scales, using the tools and techniques of ‘classical’ molecular and materials modeling, intersecting with AI, machine learning (ML), and quantum information science (QIS) perspectives. The supported projects will span quantum chemistry applications to small molecules, molecular complexes, proteins, nucleic acids, and polymers; quantum dynamics; quantum information and entanglement; quantum computing; and quantum materials design. Concurrently, the instrument will foster development of significantly deeper circuit simulations incorporating new models of logical qubits for noise mitigation and quantum sensing; exploration of a new generation of many-body simulation methods for quantum computing on molecules and materials; and advancement of hybrid quantum-classical algorithms. The availability of this dedicated, high-performance computational resource serves as a focal point for encouraging new collaborations, new science, and algorithmic knowledge exchange to grow GPU-enabled AI/ML expertise within quantum-focused research. 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. NSF Award ID: 2511915 | Program: 01002627DB NSF RESEARCH & RELATED ACTIVIT | Principal Investigator: Susan Atlas | Institution: University of New Mexico, ALBUQUERQUE, NM | Award Amount: $1,399,999 View on NSF Award Search: https://www.nsf.gov/awardsearch/show-award/?AWD_ID=2511915 View on Research.gov: https://www.research.gov/awardapi-service/v1/awards/2511915.html