Targeting chemical accuracy with quantum Monte Carlo on LUMI

Quantum mechanical simulations play an important role in scientific and industrial applications, where understanding at the atomistic and electronic level is needed. In this context, quantum Monte Carlo methods are first-principle electronic structure approaches that provide a stochastic solution to the Schrödinger equation and are placed at the high-end in the accuracy ladder of electronic structure methods, representing a powerful tool when conventional techniques such as density functional are not reliable. Furthermore, quantum Monte Carlo methods are among the few approaches in the field of quantum simulations that can fully exploit the potential of upcoming exascale supercomputers.

This workshop will provide a comprehensive introduction to QMC methods and their practical application in molecular systems with the combined use of Quantum Package and the quantum Monte Carlo CHAMP code developed in the context of European Commission funded TREX CoE.

The workshop will be held online from 09:00 to 13:00 on 26, 27, 30, 31 January 2023.

The workshop targets Ph.D. students and young researchers with no previous experience on QMC methods. It will provide both lectures, and hands-on tutorials running on LUMI, the first pre-exascale supercomputer of the EuroHPC Joint Undertaking which has now become the fastest and most energy-efficient supercomputer in Europe.

Main takeaways

• A comprehensive overview of the foundations of QMC and its application to molecular systems.
• Understand how QMC methods can help to solve current challenging problems in chemistry.
• Hands-on experience with practical QMC simulations based on Quantum Package and CHAMP codes.
• Get familiar with one of the best scientific computing environments for cutting-edge research.

Prerequisites

This training is intended for Ph.D. students and young researchers established in the European Union or a country associated with Horizon 2020. You can read more about the countries associated with Horizon2020 here https://ec.europa.eu/info/research-and-innovation/statistics/framework-programme-facts-and-figures/horizon-2020-country-profiles_en

No previous experience on QMC methods is required.

Compute Resources

Teams attending the event will be given access to a EuroHPC GPU cluster for the duration of the hackathon.

Agenda

Day 1, January 26, 2023

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Day 2, January 27, 2023

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Day 3, January 30, 2023

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Day 3, January 31, 2023

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Registration

Please register by following this link https://events.prace-ri.eu/event/1471/registrations/1086/
Application deadline: 20 January 2023, 12:00 CET

About the workshop

The workshop is jointly organised by:
TREX – the targeted Center of Excellence for the community of quantum chemistry funded by the European Commission. TREX gathers a set of excellent European leading scientists working on quantum mechanical simulations of extreme accuracy in the framework of stochastic quantum Monte Carlo methods. It aims at developing, promoting and maintaining open-source high-performance software solutions in the field of quantum chemistry, which will readily adopt upcoming exascale architectures.
ENCCS – EuroCC National Competence Center Sweden – a national centre that supports industry, academia and public administration in using and accessing HPC. ENCCS is part of the EuroCC project, which leads the initiative to form and coordinate competence centres in high-performance computing across 33 European countries.

Important Dates

• Registration is open until 20 January 2023, 12:00 CET
• Selected participants will be announced on 20 January 2023

Contact

For any questions contact us at training@enccs.se

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