APPLICATIONS IN MATERIALS, CHEMISTRY & ENERGY SYSTEMS
10:00 – 11:30
Session A5 – Quantum Chemistry & Molecular Simulation
(Ultra-Advanced)
- Electronic structure approximation via UCCSD
- Real-time evolution for reaction pathways
- Quantum simulation of catalysts & polymers
- Multi-scale models (QM/MM, QC-DFT hybrids)
Equations & models:
- Time-dependent Schrödinger
- Born–Oppenheimer breakdown at nanoscale
- Variational quantum eigensolver (VQE) for large basis sets
Scientific value: enabling pharma, chemical and materials industries.
12:00 – 13:30
Session A6 – Energy & Physical Systems Modelling
- Quantum-enhanced energy optimization
- SMR reactor physical modelling (neutron transport, multi-physics)
- Lattice Boltzmann + quantum accelerators
- Materials for thermal management of HPC/QPU systems
Models:
- Boltzmann equation discretization
- Monte Carlo neutron transport
- Density-based topological optimization
Scientific value: bridging deep physics with industrial-scale systems.
