Quantum chemistry simulation for battery electrode materials, electrolyte design, and energy storage systems.
Why DFT and molecular dynamics plateau on battery and solar material design.
Quantum chemistry approaches to lithium-ion and solid-state battery materials. Key areas include: Variational Quantum Eigensolver (VQE) for molecular energy calculations: ground-state energetics of transition metal oxide cathodes (NMC, LFP) and lithium-ion transport mechanisms; Solid-state electrolyte screening: quantum simulation of Li-ion conductivity in garnet (LLZO) and sulfide (Li6PS5Cl) frameworks at accuracy levels beyond DFT+U; NISQ reality check: molecular system sizes achievable today (10-30 qubits with active space selection) versus the 100+ qubit requirement for full cathode unit cells.
Quantum simulation for next-generation hydrogen economy materials. Key areas include: Metal-organic framework (MOF) hydrogen adsorption: VQE for binding energy calculations in MOF-5 and HKUST-1 frameworks, targeting DOE gravimetric storage targets; Proton exchange membrane catalysts: quantum simulation of oxygen reduction reaction (ORR) pathways on platinum-group and non-precious metal catalysts; Ammonia cracking catalysts: modelling nitrogen-hydrogen bond activation on ruthenium and iron surfaces for green hydrogen production.
Full-day format only. Key areas include: Facilitator-led walkthrough: running a VQE calculation for a lithium cobalt oxide (LiCoO2) active space on a quantum simulator, comparing energy accuracy against DFT baseline; Interpreting chemical accuracy thresholds: when quantum results are useful for materials screening (1 kcal/mol) versus when classical DFT remains sufficient; Delegates discuss: identifying which materials problems in their R&D portfolio have quantum-compatible electronic structure characteristics.
Quantum simulation for next-generation solar absorber design. Key areas include: Halide perovskite stability: quantum simulation of defect formation energies in CsPbI3 and mixed-halide compositions, targeting degradation pathway prediction; Tandem cell interface design: modelling charge transfer mechanisms at perovskite/silicon heterojunctions for efficiency optimisation beyond the Shockley-Queisser limit; Organic photovoltaics: excited-state calculations for non-fullerene acceptor molecules using quantum algorithms suited to strongly correlated electron systems.
Vendor assessment and pilot design for energy materials simulation. Key areas include: Quantum hardware comparison for chemistry: superconducting, trapped-ion, and analogue quantum simulation platforms, each with distinct accuracy and connectivity trade-offs; Classical-quantum hybrid workflows: embedding VQE active spaces within classical DFT pipelines for near-term practical utility; Quantum-inspired classical methods: tensor network approaches (DMRG) and neural network quantum states as competing alternatives on current problems.
Q&A and R&D Pilot Planning: this session covers the core principles and technical underpinnings relevant to the subject area.
Discuss this topic with senior peers.
