Quantum simulation approaches for accelerating battery materials discovery and EV technology development. This workshop maps what is possible on current NISQ hardware, what requires fault-tolerant quantum computers, and how to structure an R&D programme that delivers value at each stage.
For battery R&D directors, materials scientists, and automotive technology leads. Covers quantum chemistry simulation algorithms (VQE and QPE) applied to battery materials problems, from cathode electronic structure to solid-state electrolyte ionic transport. Includes a hands-on session computing ground state energy of a battery electrolyte molecule, an honest assessment of NISQ hardware limits versus fault-tolerant requirements, and a review of active industry research programmes.
Battery technology advances depend on understanding electronic structure at the molecular level. Classical density functional theory (DFT) provides useful approximations but systematically fails for strongly correlated systems: the transition metal oxides used in cathode materials (LiCoO2, NMC variants) and the complex decomposition pathways at electrode-electrolyte interfaces. Full configuration interaction methods are exact but scale exponentially with system size. Quantum simulation offers a fundamentally different approach. VQE (Variational Quantum Eigensolver) encodes molecular Hamiltonians directly onto quantum hardware, with computational cost scaling polynomially rather than exponentially. IBM and Daimler published joint work simulating lithium-sulfur battery molecules in 2020. Quantinuum and Johnson Matthey have an active collaboration on catalyst simulation relevant to fuel cell and battery chemistries. Current NISQ hardware limits practical VQE to small molecules, roughly 20 to 30 qubits, equivalent to a few atoms in an active space. The commercially relevant simulations (full cathode surface interactions, electrolyte solvation shells) require fault-tolerant quantum computers estimated at 2029 to 2033. This workshop maps what is possible now, what requires fault tolerance, and how to structure a research programme that delivers value at each stage.
Full Day Workshop structure with scheduled breaks. Content is configurable to your organisation's battery chemistry focus, computational infrastructure, and R&D priorities.
| # | Session | Topics |
|---|---|---|
| 1 | The Materials Discovery Bottleneck in Battery Technology Why DFT and molecular dynamics hit walls for complex electrode and electrolyte interfaces | |
| 2 | Quantum Chemistry Algorithms for Materials Simulation VQE, QPE, and mapping molecular Hamiltonians to qubit operators |
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| Break, after 50 min | ||
| 3 | Battery-Specific Simulation Targets Cathode electronic structure, solid-state electrolytes, and SEI layer formation |
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| 4 | Hands-On: Running a Quantum Chemistry Simulation Computing ground state energy of a battery electrolyte molecule using VQE |
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| Break, after 90 min | ||
| 5 | NISQ vs Fault-Tolerant: Honest Capability Assessment What works now, what requires error correction, and when the crossover arrives |
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| 6 | Industry Landscape and Research Programmes Published results, active collaborations, and quantum-inspired classical methods |
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| 7 | Q&A and Research Roadmap | |
Workshops are designed and delivered by QSECDEF in collaboration with sector specialists. All facilitators have direct experience in both quantum technologies and automotive battery materials research.
Workshop design and delivery
QSECDEF brings world-leading expertise in post-quantum cryptography, quantum computing strategy, and defence-grade security assessment. Our advisory membership spans 600+ organisations and 1,200+ professionals working at the intersection of quantum technologies and critical infrastructure security.
Domain expertise and operational validation
Automotive workshops are co-delivered with sector specialists who bring direct experience in battery materials research, computational chemistry, and EV technology development. This ensures workshop content is grounded in the specific simulation challenges, R&D workflows, and commercialisation pressures facing automotive battery teams.
Sessions are configured around your organisation's battery chemistry focus, computational simulation infrastructure, and R&D roadmap. Get in touch to discuss requirements and schedule a date.
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