Simulating Chemical Reaction Dynamics Using Sample-Based Quantum Diagonalization: A Quantum-Centric Supercomputing Approach
Sample-based Quantum Diagonalization is extended to AIMD and SQD-vibrational analysis, establishing SQD-AIMD and SQD-vibrational analysis as practical and scalable frameworks for simulating chemical reaction dynamics and elucidating reaction mechanisms on near-term quantum hardware, extending quantum computing applicat...