Quantum Computing Cracks Chemistry's Hardest Nut: Accurately Modeling Complex Molecules

Researchers from IBM Quantum® and Lockheed Martin have demonstrated, for the first time, the use of a quantum computer to accurately model the electronic structure of open-shell molecules—molecules with unpaired electrons—using the Sample-based Quantum Diagonalization (SQD) technique. Classical methods struggle with these complex systems. This study, focusing on methylene (CH2), showcases quantum computing's ability to accurately calculate singlet and triplet states, matching high-accuracy classical results. This breakthrough opens doors for advancements in aerospace, sensing, and materials design, highlighting the potential of quantum-centric supercomputing.