Quantum Algorithm for Molecular Property Characterization
summary
Combination of Fujitsu Digital Annealer with OTI Lumionics’ IQCC maps the Schrödinger equation into a CUBO and runs quantum‑inspired optimization on real molecules. Results validate against FCI for N2 (14 electrons), outperform TD‑DFT and flip a triplet to singlet for Ir(ppy)3 (~320 electrons) by escaping local minima, and find Aufbau‑violating, lower‑energy configurations for a cofactor (~374 electrons), shifting excited‑state ordering and suggesting new catalytic pathways relevant to ammonia synthesis.
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chapters (6)
- 0:00Start
- 0:12Quantum Algorithm for Molecular Property Characterization
- 5:38The Features and Benefits of the Digital Annealer
- 6:22The Iterative Cubit Coupled Cluster Algorithm
- 11:31Density Functional Theory
- 12:43The Outflow Principle
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