Modelling Carbon Capture on Metal-Organic Frameworks with Quantum
summary
Collaboration with TotalEnergies uses Quantinuum chemistry tools to model CO2 binding on an aluminium fumarate fragment using DMET fragmentation to isolate the metal active site while treating the rest classically, then running UCCSD on 4–16 qubits on noisy simulators to compute bond dissociation curves. Binding occurs at 2 Å and computed energies match full classical results within chemical accuracy, demonstrating a scalable hybrid workflow that validates today’s quantum methods for industrially relevant materials.
AI-written summary · about
chapters (6)
related talks
16mResults of the Quantum Climate Challenge 2023 on CO2 Capture Materials
01h 13mComputational quantum chemistry: Classical gaps, quantum opportunities, open questions
32mComputational quantum chemistry: Classical gaps, quantum opportunities, open questions Part 2
19mQuantum Computing: Hype, Reality and Business Relevance for Materials Discovery
47mQuantum Computing and You
19mReinforcement Learning for Optimizing Hybrid Quantum-Classical Workflows
16mModeling Heat Flow in Automotive Industry with Novel Quantum Computing Solutions
19mWhat is a Good Use Case for Quantum Computing