TREX Workshop: Code Tuning for the Exascale

The TREX project is excited to announce that it will host a physical workshop entitled “Code Tuning for the Exascale” from June 05-07 in Bratislava, Slovakia. The workshop is designed for code developers and will have a strong emphasis on code optimisation. Participants are encouraged to bring their own codes to learn about techniques, methods, and solutions for enhancing performance and scalability across multiple platforms.

The workshop is co-organised by the TREX project and the AustrianCzech and Slovak National Competence Centres for HPC.
The event will be organised in a mix of tutorials and training activities, focussing mainly on performance, power consumption, and energy efficiency in HPC systems and providing hands-on sessions on a series of codes and tools including TREX CHAMP code.

The language of the workshop will be in English.


  • The workshop is targeting developers and advanced HPC users with experience in parallel programming and C and/or C++ and/or Fortran programming languages.
  • Attendees are kindly requested to bring their own laptop.

Important information

  • We have a limited number of seats so please consider reserving your seat as soon as possible.
  • Boarding: Light meals will be provided for lunches. A social dinner will be organized on the 2nd day.
  • Venue: Slovak Academy of Sciences campus, Bratislava, Slovakia

Actively Learning Materials Science Workshop 2023

27.2.-3.3.2023 Helsinki/Espoo, Finland

Highly concentrated participants in one of the in-depth tutorial sessions.

From 27th to 3rd March 2023 the Actively Learning Materials Science workshop was held at Aalto University in Helsinki/Espoo, Finland. This workshop welcomed 81 in-person participants from 10 countries (and many more among the 50+ online participants), also comprising 12 invited members among lecturers, teaching assistants, organizers and technical helpers. The event was sponsored jointly by CECAM, the Psi-k organization, Aalto University, and the Finnish Center for Artificial Intelligence, with talk and poster prizes sponsored by Wiley.

The workshop was dedicated to active learning (AL) algorithms, i.e. algorithms where machine learning datasets are collected on-the-fly in the search for optimal solutions. Paradigmatic examples in this area include (but are not limited to) Active Learning methods, Reinforcement Learning protocols, and Bayesian Optimization approaches. In the tutorials, talks and poster presentations, the participants showcased how AL enables to tackle outstanding problems in the optimal design of experiments, efficient traversal of complicated search spaces for electronic structure simulations and high throughput screening.

A key strength of AL techniques lies in the automated manner in which the machine learning model selects the data to include into the dataset via acquisition strategies. The requested data points can then be evaluated via computation or experiment and included into the model iteratively, until the optimal solution converges. The resulting compact, maximally informative datasets make AL particularly suitable for applications where data is scarce or data acquisition expensive. In this way, AL has helped accelerate materials discovery  away from big-data and free of human bias. Despite recent successes, future applications of AL on experimental data are slow, given that key data infrastructure is still lacking. Working with multiple objectives, or multidimensional data remains challenging. Novel method development across the research field is needed to advance AL techniques and associated frameworks in materials research.

Actively Learning Materials Science (AL4MS) focussed on two key objectives, both from a pedagogical (first part of the event) as well as from an advanced perspective (second part of the event): 1) How could data infrastructures and AL algorithm development advance experimental materials discovery? 2) How could we combine multiple channels of information in the same AL model? Continue reading Actively Learning Materials Science Workshop 2023

Workshop on quantum dissipation by swift nuclei in condensed matter

Workshop photograph at CECAM headquarters

During 7-9 December 2022 the workshop on quantum dissipation by swift nuclei took place in Lausanne, at the CECAM headquarters. It was jointly funded by CECAM , Psi-k, and the Lawrence Livermore National Laboratory. It brought together key people in the fields of electronic stopping of nuclei in matter, non-adiabatic quantum dynamics, and density-functional theory and many-electron dynamics, to face the problem of quantum dissipation of swift nuclei in matter, from quantum friction effects of ions/molecules on surfaces and nanoconfined flow, to strong dissipation under irradiation. Invited speakers were prompted to talk about their recent work and ideas in their own topics which they thought could connect to the other subfields. The general ambition was cross-fertilisation,and exploring how connections of advances in one field might contribute to the others. In the spirit of traditional Psi-k / CECAM workshops, ample opportunity for discussion and lateral collective thinking was provided.

Full details can be found in the CECAM web page for this event.

The format consisted of three full days, including seven talks and a discussion session per day, after the afternoon coffee break. Slots of 40 min were allocated per speaker, aiming at 20-25 min of lecture and 15-20 min of discussion. Most of the talks were delivered in-person, The workshop was structured in three interconnected themes, one per day, starting with nuclei as projectiles (experiment, theory, simulation), followed by levels of theory for the dynamics of the electronic subsystem, to conclude with quantum coupled dynamics of electrons and nuclei, including connection to other non-adiabatic contexts. Each day had an associated discussion session led by one of the participants who identified important open questions to be addressed in the future, as arising from the presentations.

Key needs identified and actions proposed to address them can be summarised as follows:

  1. Promoting further interactions between modelers and experimentalists and ensuring that experimentalists’ input on relevant questions and coherence between models and experimental set up is clearly disseminated. To foster this goal, the organization of a follow-up workshop driven by experimentalists was proposed and will be pursued for 2024.
  2. Clarifying and disseminating state-of-the-art and open questions via a shared publication in the form of a roadmap paper. In particular, this work should include a more important participation by the cognate community of non-adiabatic dynamics applied to chemical processes, which has developed a number of quite advanced tools, especially in the field of photochemistry.
  3. Identify challenges and benchmark systems for currently existing techniques. In particular, an adequate description of electron thermalisation after a strong energy pulse was considered a timely and suitable challenge for the dynamical simulation techniques being used (such as TDDFT).


It was considered a quite successful meeting by all, deserving further exploration.


  • Emilio Artacho (Nanogune, DIPC, Ikerbasque, U. Cambridge),
  • Sara Bonella (CECAM, EPFL),
  • Alfredo Correa (Larence Livermore National Lab)
  • Jorge Kohanoff (U Complutense, Madrid)

Conference on Defects in Solids for Quantum Technologies (DSQT2022)

From the 12th to 17th of June 2022, the conference on defects in solids for quantum technologies was held in Stockholm, Sweden, at the AlbaNova University Center of Stockholm University. The final scientific program of the conference lasted for five full days, included 34 invited talks, 48 contributed talks, and a poster session with 30 posters, all-in-all having 119 participants from 21 countries. The event was sponsored jointly by the Psi-k organization and  CECAM, and partly funded by the organizing universities of Linköping University and Stockholm University with funds from the Knut and Alice Wallenberg Foundation.

The conference covered the state-of-the-art advances in the study of defects in semiconductors and the quantum properties they exhibit which are favorable for applications in future information, communication, and sensing technology. Considerable effort has been spent to develop a basic unit of quantum information processing (or qubit) from different individual quantum systems, such as single atoms or ions trapped in a crystal lattice, single Josephson superconducting devices, single photons emitted from quantum dots or single photons/spins associated with point defects in semiconductors. Quantum states due to point defect in wide band gap semiconductors may realize single photon sources and quantum bits that can be harnessed in quantum information processing and nanoscale sensor applications at room temperature. The leading contender is the nitrogen-vacancy center in diamond that may be considered as a robust quantum bit. However, the possibility to realize bright single-photon emitters and single spin sources (single defects with spin) in SiC, Si, and hBN have been demonstrated. Researchers face many materials science challenges in fabricating point defect quantum states with favorable intrinsic properties that can be perturbed by other defects either in bulk or at the surface of the devices. First principles theoretical simulations have been demonstrated as an essential tool in understanding the underlying physics of these atomic scale systems as well as in identification of potential new quantum bits and single photon emitters in wide band gap semiconductors. Therefore, tight collaboration of experimental research and atomistic simulations is essential for a rapid progress in the field. Continue reading Conference on Defects in Solids for Quantum Technologies (DSQT2022)