The workshop ”Targeting chemical accuracy with quantum Monte Carlo on LUMI” was jointly organised by TREX Center of Excellence (CoE) and ENCCS on January 26-31. TREX is the targeted CoE 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 (QMC) 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.
The workshop recording and training material can be found here: https://youtube.com/playlist?list=PL2GgjY1xUzfDbmD_hMkPmeO3AcuRof5UI.
.Quantum mechanical simulations are a crucial part of both scientific and industrial applications, and QMC methods represent one of the most accurate ways to model electronic structures at the atomistic level. With QMC methods, researchers can simulate molecular systems to understand their electronic behavior and properties accurately. The recent development of exascale supercomputers has made it possible to utilize QMC methods to their fullest potential.
The TREX/ENCCS workshop provided a comprehensive overview of QMC and practical experience with QMC simulations based on Quantum Package and CHAMP codes. Participants were also introduced to LUMI, the first pre-exascale supercomputer of the EuroHPC Joint Undertaking, which is the fastest and most energy-efficient supercomputer in Europe. The workshop was designed for Ph.D. students and young researchers who had no prior experience with QMC methods and the sessions were structured in a way that provided both theoretical and practical knowledge. The first sessions during each day of the workshop were dedicated to lectures that provided a thorough introduction to QMC methods and their applications in molecular systems,delivered by renowned experts in the field of quantum chemistry and QMC. These were then followed by hands-on experience with QMC simulations on LUMI using the Quantum Package and CHAMP codes.
The workshop was very well received by the participants who gained knowledge and hands-on experience in QMC methods. The combination of lectures and practical sessions made it easier for participants to understand the concepts and apply them to real-world problems. Accessing LUMI made it possible for participants to experience the cutting-edge of scientific computing environments.
We thank both our friends at CSC for helping us run the workshop and LUMI and our TREX CoE collaborators for working with us on this workshop. We hope to deliver many future workshops both with TREX and other Centres of Excellence, using both LUMI and other EuroHPC JU systems!