Queensland Team Improves Quantum Simulation Sampling Efficiency

Accurately simulating molecular structures using quantum computers was previously hampered by uncontrolled growth in the size of classical calculations needed for result interpretation. A breakthrough in sample efficiency has now been achieved via a new measurement protocol founded on non-orthogonal configuration interaction. Connor van Rossum of QueenslandRE Corporation and colleagues have enabled improved simulations of protein-ligand complexes, reaching up to 12,000 atoms, even with limited computational resources, yielding higher quality configurations rather than increasing their number. This improvement allows characterisation of larger protein-ligand complexes, containing up to 12,000 atoms, with…