Workshops Manufacturing Simulation For Materials Discovery And...

Manufacturing Full Day Workshop

Quantum Simulation for Materials Discovery and Design

Classical DFT and molecular dynamics hit accuracy ceilings on strongly correlated systems. This workshop shows R&D teams where VQE and quantum kernel methods can extend simulation capability for materials screening, and where NISQ hardware constraints mean classical methods remain the better choice.

Full day (6 hours + Q&A)

In person or online

Max 30 delegates

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Workshop Description

Covers quantum chemistry simulation, molecular modelling, and accelerated materials characterisation for R&D teams in advanced manufacturing, pharmaceuticals, and aerospace. Examines where near-term quantum processors outperform classical HPC on specific discovery tasks and how to structure a first simulation project.

Most quantum computing materials science claims conflate long-term potential with near-term capability. The reality is that current NISQ processors can simulate molecules with roughly 20-30 qubits of active space before noise overwhelms the signal. That is enough for small catalyst intermediates and simple polymer monomers, but nowhere near the 100+ qubit active spaces needed for production-scale alloy or battery electrolyte simulation. This workshop is built around that honest constraint. Participants learn to identify the specific materials problems where VQE with UCCSD ansatz outperforms classical CCSD(T) today, how to embed quantum subroutines into existing HPC workflows without replacing them, and how to structure a first simulation project with success criteria tied to benchmark-specific performance comparisons rather than speculative quantum advantage claims.

What participants cover

VQE with UCCSD ansatz for ground-state energy calculation on small molecules (LiH, H2O, BeH2 and beyond)
Active space selection methodology: choosing orbitals for quantum hardware versus classical pre-processing
Noise mitigation on NISQ processors: zero-noise extrapolation and probabilistic error cancellation
Quantum kernel methods for high-dimensional materials feature spaces (bandgap, tensile strength, thermal conductivity)
Hybrid quantum-classical workflow integration with existing HPC simulation pipelines
Qubit requirements and error correction overhead for production-scale materials simulation (100+ qubit targets)

Preliminary Agenda

Full Day Workshop structure with scheduled breaks. Content is configurable to your organisation's technical level and operational environment.

#	Session	Topics
1	Classical Simulation Limits in Materials Science Where DFT, molecular dynamics, and HPC hit accuracy ceilings
2	VQE for Molecular and Crystalline Simulation Variational Quantum Eigensolver applied to materials problems	Ground-state energy calculation for molecular systems: VQE with UCCSD ansatz on small molecules (LiH, H2O, BeH2) Active space selection: choosing which orbitals to simulate on quantum hardware versus classical pre-processing Noise impact on VQE convergence: error mitigation techniques for NISQ processors (zero-noise extrapolation, probabilistic error cancellation)
Break, after 50 min
3	Quantum-Enhanced Materials Screening Accelerating candidate identification for manufacturing R&D	Quantum kernel methods for high-dimensional materials feature spaces (bandgap, tensile strength, thermal conductivity) Hybrid quantum-classical workflows: embedding quantum subroutines into existing HPC simulation pipelines Cost-benefit analysis: when quantum simulation adds value versus classical DFT and machine learning potentials
4	Interactive Demonstration Facilitator-led VQE simulation of a target molecular system	Facilitator-led walkthrough: setting up a VQE calculation for a small molecule on a cloud quantum backend Interpreting energy convergence plots and comparing quantum results against classical CCSD(T) reference values Assessing qubit requirements and circuit depth for industrially relevant molecules (catalyst intermediates, polymer monomers)
Break, after 45 min
5	NISQ Constraints and Roadmap Planning Honest assessment of current hardware limitations and timeline to utility	Qubit count and coherence time requirements for production-scale materials simulation (100+ qubit active spaces) Error correction overhead: surface code thresholds and their impact on time-to-solution estimates Structuring a first quantum simulation project: problem selection, vendor evaluation, and success metrics
6	Q&A and Action Planning

Designed and Delivered By

Workshops are designed and delivered by QSECDEF in collaboration with sector specialists. All facilitators have direct experience in both quantum technologies and manufacturing systems.

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.

Manufacturing workshops are co-delivered with sector specialists who bring direct operational experience in manufacturing organisations. This ensures workshop content is grounded in regulatory, operational, and technical realities specific to the sector.

Commission This Workshop

Sessions are configured around your organisation's technical level, operational environment, and regulatory jurisdiction. Get in touch to discuss requirements and schedule a date.

Quantum technologies are evolving quickly and new developments emerge regularly. This page was last updated on 15/03/2026. For the most current information about course content and suitability for your organisation, we recommend contacting us directly.

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