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, 2023. TREX is a CoE designed to support the quantum chemistry community, funded by the European Commission.
TREX has gathered a set of leading European scientists working on quantum mechanical simulations of extreme accuracy in the framework of stochastic quantum Monte Carlo (QMC) methods. The CoE aims to develop, promote and maintain open-source high-performance software solutions in the field of quantum chemistry, which will readily adopt upcoming exascale architectures.
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, the fastest and most energy-efficient supercomputer in Europe.
The workshop was designed for PhD 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.
Quantum mechanical simulations are a crucial part of both scientific and industrial applications. 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 behaviour and properties accurately. The recent development of exascale supercomputers has made it possible to utilise QMC methods to their fullest potential.
TREX reports that “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 and apply the concepts to real-world problems.”
This blog was originally published on the ENCCS website by Apostolos Vasileiadis.
