Molecular Resonance Identification in Complex Absorbing Potentials via Integrated Quantum Computing and High-Throughput Computing.

Recent advancements in quantum algorithms have reached a state where we can consider how to capitalize on quantum and classical computational resources to accelerate molecular resonance state identification. Here, we identify molecular resonances with a method that combines quantum computing with classical high-throughput computing (HTC). This algorithm, which we term qDRIVE (the quantum deflation resonance identification variational eigensolver), exploits the complex absorbing potential formalism to distill the problem of molecular resonance identification into a network of hybrid quantum-classical variational quantum eigensolver tasks and harnesses HTC resources to execute these interconnected but independent tasks both asynchronously and in parallel, a strategy that minimizes wall time to completion. We show qDRIVE successfully identifies resonance energies and wave functions in simulated quantum processors with current and planned specifications, which bodes well for qDRIVE's ultimate application in disciplines ranging from photocatalysis to quantum control and places a spotlight on the potential offered by integrated heterogeneous quantum computing/HTC approaches in computational chemistry.