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Molecular Resonance Identification in Complex Absorbing Potentials via Integrated Quantum Computing and
Jingcheng Dai1, Atharva Vidwans1,2, Eric H Wan3,4
1Department of Chemistry, University of Wisconsin-Madison, 1101 University Avenue, Madison, Wisconsin 53706, United States.
Journal of Chemical Theory and Computation
|March 9, 2026
Summary
This study introduces qDRIVE, a hybrid quantum-classical algorithm for molecular resonance identification. It accelerates computation by combining quantum and high-throughput computing, enabling faster discovery in chemistry.
Area of Science:
- Computational Chemistry
- Quantum Computing
- Quantum Algorithms
Background:
- Accelerating molecular resonance state identification is crucial for advancements in computational chemistry.
- Current methods face limitations in speed and scalability for complex molecular systems.
Purpose of the Study:
- To develop and present a novel hybrid quantum-classical algorithm, qDRIVE, for efficient molecular resonance identification.
- To demonstrate the capability of qDRIVE in identifying resonance energies and wave functions.
Main Methods:
- The qDRIVE algorithm combines quantum computing with classical high-throughput computing (HTC).
- It utilizes the complex absorbing potential formalism to break down resonance identification into variational quantum eigensolver tasks.
- HTC resources are employed for asynchronous and parallel execution of these tasks, minimizing computation time.
Main Results:
- qDRIVE successfully identified resonance energies and wave functions in simulated quantum processors.
- The hybrid approach demonstrated a significant reduction in wall time for completion.
- The algorithm's performance is validated on current and planned quantum computing specifications.
Conclusions:
- The qDRIVE algorithm offers a powerful new approach for molecular resonance identification.
- Integrated heterogeneous quantum computing and HTC strategies show great potential for computational chemistry.
- This method is applicable to fields such as photocatalysis and quantum control.
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