About the webinar
This webinar introduces quantum-accelerated supercomputing approaches that combine traditional HPC resources with quantum computing accelerators for materials science applications. We'll demonstrate a workflow for studying example problem from material science using hybrid quantum-classical methods, showing how quantum embedding techniques can enable running parts of the atomistic simulations systems using quantum simulators, which then can run on quantum hardware. Participants will learn about the integration of CP2K (classical DFT) with Qiskit-nature (quantum algorithms) through example computational material science workflow.
Who is the webinar for?
- Materials scientists and computational chemists interested in quantum computing applications
- HPC users working with atomistic simulations and DFT calculations
- Researchers exploring quantum-classical hybrid workflows
- SMEs working on chemistry usecases who are interested to expand their computational means to use quantum accelerators
- PhD students and postdocs in computational materials science
- Anyone curious about the practical applications of quantum computing in materials discovery
Key takeaways
- Understanding quantum-centric supercomputing concepts and their advantages for materials science including quantum embedding technique
- Learning how quantum embedding reduces computational requirements whilst improving accuracy
- Practical knowledge of hybrid CP2K-Qiskit workflows for surface-adsorbate interactions for example
- Insights into ADAPT-VQE algorithms and their performance benefits
- Real-world application examples: screening eco-friendly corrosion inhibitors
- Understanding current limitations and future directions in quantum-accelerated materials science
Lesson material
- Slides covering quantum embedding theory and implementation
- Live demonstration of CP2K-Qiskit integration workflow
- Code examples and input files for corrosion inhibition calculations
- Links to open-source repositories, datasets and publications
- Practical exercises for hands-on learning
Speaker and moderator
Karim Elgammal & Yonglei Wang.
More events & contact
Check out more upcoming events from ENCCS and our European network at https://enccs.se/events.
For questions regarding this workshop or general questions about ENNCS training events, please contact training@enccs.se
Schedules can change!
To ensure that everyone has the opportunity to participate, we kindly request that you let us know as soon as possible if you are unable to attend an event after registering.
Please send us an email at training@enccs.se to cancel your attendance.
We understand things can change, but repeated cancellations without notice may unfortunately result in your name being removed from future event registration lists.
Regulations
Due to EuroCC2 regulations, we CAN NOT ACCEPT generic or private email addresses. Please use your official university or company email address for registration.
This training is for users who live and work in the European Union or a country associated with Horizon 2020. You can read more about the countries associated with Horizon2020 HERE.