Davide Castaldo and Markus Reiher at ETH Zurich propose a shift in focus for quantum algorithm development, moving beyond solely targeting strongly correlated molecular structures. Achieving a broad quantum advantage requires supporting the integration of quantum-accelerated computations into high-throughput pipelines for routine molecular calculations, enabling utility-scale applications and delivering societal value. The research highlights the need for quantum algorithms to adapt to the evolving landscape of both quantum hardware and advanced classical wavefunction-theory methods to realise a tangible advantage in computational chemistry
From intractable systems to scalable workflows for molecular property prediction
The aims for quantum computing in chemistry are…