Berkeley Lab’s MODMD Approach Advances Quantum Simulations Beyond Ground States

Key Takeaways

• MODMD extracts multiple energy levels using short quantum snapshots.
• Classical dynamic mode decomposition reduces quantum circuit depth requirements.
• Approach cuts required quantum resources by orders of magnitude.
• Enables near‑term hardware to study excited‑state chemistry.
• DOE ASCR funds project; NERSC provides computing power.

Pulse Analysis

Quantum chemistry has long been hampered by the inability of early‑stage quantum computers to move beyond ground‑state calculations. Traditional algorithms demand deep, coherent circuits to resolve excited‑state spectra, a requirement that exceeds the error rates and qubit counts of today’s devices. As a result, researchers have relied on classical approximations that struggle with strongly correlated systems, limiting breakthroughs in catalyst design and novel material discovery.

The MODMD framework sidesteps these constraints by treating the quantum processor as a fast, noisy sensor. It captures brief, randomized snapshots of a molecule’s time‑evolution, then feeds the resulting data into a classical dynamic mode decomposition algorithm—originally developed for fluid‑dynamics analysis. This hybrid pipeline reconstructs the system’s eigenenergies with high fidelity while keeping quantum circuit depth shallow, dramatically reducing the number of measurements and error‑mitigation steps required. By leveraging the massive parallelism of NERSC’s supercomputers for the classical stage, the approach scales to larger molecular models without a proportional increase in quantum workload.

For industry, MODMD opens a practical route to quantum‑accelerated materials screening and reaction pathway optimization. Companies targeting high‑performance batteries, pharmaceuticals, or carbon‑capture catalysts can now explore excited‑state properties that dictate reactivity and stability, shortening development cycles. The DOE’s Advanced Scientific Computing Research funding and access to NERSC resources underscore a strategic push to integrate hybrid quantum‑classical methods into the national research infrastructure, positioning the United States to lead the next wave of quantum‑enabled innovation.