Quantum Simulation for Energy Storage and Materials

Workshop Description

For energy R&D teams, materials scientists, and battery technology leads. Covers VQE for battery cathode and electrolyte screening, hydrogen storage material simulation, perovskite solar cell design, honest NISQ hardware limits for molecular simulation, and vendor comparison for quantum chemistry workloads.

Energy storage and materials discovery is fundamentally limited by the cost of accurate molecular simulation. DFT (density functional theory) provides useful approximations for ground-state properties but struggles with strongly correlated electron systems: transition metal oxide cathodes, catalytic surfaces, and excited-state processes in photovoltaic absorbers. Classical post-Hartree-Fock methods (CCSD(T), CASPT2) deliver higher accuracy but scale exponentially with system size, making full unit cell calculations intractable. Quantum simulation offers a path through this barrier. The Variational Quantum Eigensolver (VQE) can solve the electronic structure problem for active spaces that are expensive classically, and published results from IBM, Google, and academic groups demonstrate chemical accuracy (within 1 kcal/mol) for small molecules at 10-30 qubit scales. The question for energy materials teams is whether these results extend to industrially relevant system sizes, and when. This workshop maps that boundary across battery, hydrogen, and solar material classes for your specific R&D portfolio.

What participants cover

• Classical simulation limits: where DFT and molecular dynamics plateau for battery cathodes, solid-state electrolytes, hydrogen storage MOFs, and perovskite absorbers
• VQE for battery materials: ground-state energetics for NMC/LFP cathodes, Li-ion transport in garnet and sulfide electrolytes, and active space selection methodology
• Hydrogen economy materials: MOF adsorption energy calculations, ORR catalyst pathway modelling, and ammonia cracking catalyst simulation
• Perovskite solar design: defect formation energies, tandem cell interface charge transfer, and excited-state calculations for organic photovoltaic acceptors
• NISQ performance ceiling: molecular system sizes achievable today (10-30 qubit active spaces), chemical accuracy thresholds, and fault-tolerant timeline for full unit cell simulation
• Vendor and workflow assessment: IBM, IonQ, Quantinuum, Pasqal hardware comparison for chemistry, hybrid DFT+VQE workflows, and quantum-inspired alternatives (DMRG, neural network quantum states)