TREX training and education is mainly intended for practitioners, as well as HPC developers in materials science simulations, but also has a strong educational component. Its activities consist of several hands-on workshops for code users and developers, hackathons, and a final school.
These events create new opportunities to facilitate the sharing of ideas among communities in different computational disciplines in molecular and materials science. Importantly, TREX events not only focus on the domain-specific software of TREX but also on how it is integrated on (pre) exascale architectures with the most advanced developments, for example, machine learning and data analytics.
The QMC Hands-on Summer Workshop took place from 20-23 June 2022 in Mojmírovce, Slovakia. The workshop was co-organised by the TREX project, Slovak Academy of Sciences (SAS), Institute of Physics SAS (IPSAS), and the National Competence Centre for High Performance Computing (NCC for HPC).
The workshop was structured in a mix of lectures and hands-on sessions, which provided a complete theoretical overview and practical experience with the QMC methods and their application to both molecular (Quantum Package and CHAMP codes) and extended systems (TurboRVB). The codes implement the Variational and Diffusion QMC algorithms. The tutorials and training activities were managed by world-leading experts in the respective fields of QMC who all are part of the TREX European Centre of Excellence in Exascale Computing.
The first TREX e-School was held from 12 to 16 July 2021 as a virtual event titled “TREX e-School on Quantum Monte Carlo with TurboRVB”.
Quantum Monte Carlo (QMC) methods belong to one of the most accurate families of numerical approaches for materials and electronic structure calculations. Moreover, the steady increase of computer power in the HPC machines is very much suitable for the development and usage of stochastic ab initio methods, which - beside the high precision - are highly parallelisable and enjoy a favorable scaling with the system size. To build a large user community, it is of paramount importance to disseminate the knowledge, information, and practice of this kind of methods, particularly among students and young researchers.
During the Luchon Winter School of the Erasmus Mundus training event, held from 25th of January to 8th of February 2021, Claudia Filippi (TREX coordinator) and Anthony Scemama (scientific partner) from TREX participated by teaching to introduce the basic concepts of Quantum Monte Carlo (QMC) methods and explain how to write a simple