Category Archives: Reports

CECAM/Psi-k Flagship School on Machine Learning Interatomic Potentials for Young and Early-Career Researchers (ML-IP 2023)

Machine learning interatomic potentials (ML-IPs) have now established themselves as a key technique in atomistic modeling. They allow the simulation of many diverse types of systems, from the molecular to the solid state, at the accuracy of highly sophisticated electronic structure methods but at a greatly reduced cost. While the general methodology of training and validating a machine learning potential has been well established, many codes and integrated software applications exist to perform these tasks. Since many of these come with a high entry barrier, there is still a need to educate young and early-career researchers in these tasks, as well as provide a pathway to enter the field and make valuable contributions for researchers who have promising ideas that could benefit from the application of ML-IPs.

We organized the ML-IP 2023 school at Aalto University, Finland, from 6–10 November 2023 with the broader goal of educating young researchers working on machine learning for materials and molecules on diverse topics, including structural representations, fitting ML models for potentials as well as properties beyond the ground-state potential energy surface, dataset generation and curation, and software frameworks. This was done keeping in mind the applicants’ interest and familiarity with scientific applications, to facilitate the “on-boarding” into the field. This endeavor was supported by funding from both Psi-k and CECAM, aided by additional contributions from Aalto University Department of Chemistry and Materials Science as well as from EPFL’s COSMO laboratory through the ERC-FIAMMA grant.

Applications and participants

Owing to the broad interest in the field, we received an impressive number of applications, over 120 total for in-person participation alone. From this number, 40 were shortlisted to attend the meeting in person; up to 80 more applicants were selected for online participation. In the spirit of supporting early-career researchers, we prioritized those who could benefit the most from attending the workshop in person. To foster diversity amongst participants, both in terms of experience levels in the field and backgrounds, we gave preference to younger researchers (doctoral students and early postdocs) and selected applicants based on motivation and potential to learn from the workshop. While a good proportion of participants were women researchers and those from other traditionally underrepresented groups, we note that we are still far from fair representation of these groups (e.g. gender equality and good representation of non-European researchers), which is an ongoing issue in our research field that we all have a responsibility to address.

We note, especially given the current political climate, that visa issues hindered travel amongst several participants of non-European nationality, in a few cases resulting in the cancellation of their on-site participation, ultimately harming the workshop’s goals of open scientific exchange.

Workshop format

As the workshop was organized in a hybrid format, talks and hands-on tutorials were given by 13 invited speakers in-person at Aalto University, with 3 more speakers joining remotely. Tutorials were held at the end of each workshop day, with sufficient time for both the speaker to present their tutorial and the attendees to work through the tutorials on their own. Despite the preparation work done in advance, technical issues (especially joining and using the supercomputer infrastructure made available to attendees) did pose a barrier for many of the workshop attendees in these sessions.

All of the workshop attendees were provided the opportunity to present and discuss their own work at a poster session. Several presentation slots were also made available for the attendees, and the speakers for these slots were chosen based on the poster abstracts. The poster session was held both in person and online (on Gather Town). This dual format of the poster session provided another opportunity to facilitate the interactions among online and offline participants, although the overall participation in the online poster session was quite low. Nonetheless, enforcing the hybrid format enabled contributions from speakers who were otherwise unable to join the workshop to these sessions. Awards were presented for the three best contributed talks and three in-person poster presentations.

Finally, a Slack workspace served as an additional opportunity for participants and speakers to have discussions, pose questions, and continue to strengthen the community of young and early-career researchers in the field of machine learning potentials. Many of the speakers kindly participated in these interactions, which further catalyzed the learning process of the attendees.

The scientific program was complemented by social events that gave participants a chance for informal networking in a more relaxed setting, which was appreciated by many.

Feedback and future planning

To conclude the workshop, a focus session was held to receive feedback and suggestions for future editions of this workshop. The feedback from the workshop participants, obtained in-person and over Slack during the workshop and in a survey circulated after the workshop, was enthusiastically positive. Participants particularly valued the high proportion of early-career researchers, the ability to actively interact with the speakers, in an atmosphere that encouraged a flat hierarchy and interactions between researchers with different experience levels.

Most attendees considered the scientific level of the talks as appropriate overall, although some expressed the need for more in-depth and introductory lectures at the graduate level as opposed to the working-level knowledge of most practitioners in the field.
The tutorials, however, posed some issues, most of which were technical, starting from hassles with registration and accounts on the cluster to long queuing times on clusters, which significantly impacted the intended interactive nature of these sessions and left the participants with little time to fully engage with the contents of the tutorial and instructions from the speakers.

The online poster session was useful for some people, but the overall participation was quite low. In the future, requiring or strongly encouraging on-site participants to also add their posters online could help with this problem.

Due to the continuing growth of this field, the number of applicants who had to be turned away, and the interest explicitly expressed by attendees, we expect a future edition of this workshop to be well-received. In the discussion session on the “future of ML-IP” held at the end of the workshop, a need was expressed for a written guide to the organization of future events, as well as a need to rethink the online portion of the event, given the significant additional organizational effort needed to run the online part of the conference.

Key future improvements

Based on this participant feedback and our collective experience as organizers, we identified some key areas of improvement for the next editions of the workshop:

  • Increase the geographic diversity of participants (as the current demographic was mostly Europe-based). While the hybrid nature of the event helped expand the reach to other countries, this representation must also be reflected on-site, even while working under the current restrictions.
  • Actively encourage people from under-represented groups (women, people of color, and LGBTQ+ people, for example) to apply and participate, and additionally become involved in the conference organization. Also, begin gathering demographic data to support this goal.
  • Foster collaboration with industry by more proactively reaching out to industrial contacts for scientific contributions and sponsorship. This could also help support travel costs for those traveling from less-resourced countries.

Summer School “Towards exascale solutions in Green function methods and advanced DFT” Paphos, Cyprus, October 3-8, 2023

This summer school targeted an audience consisting of PhD students and young postdocs, industry-based researchers as well as researchers from countries without tier 0 supercomputing facilities. There were 45 participants, among which 9 ladies. The school covered a wide range of topics to show the challenges and opportunities of exascale computing in ab initio materials science. Lectures provided in-depth information on the fundamentals of advanced exchange-correlation functionals, many-body perturbation theory based on Green functions, and coupled-cluster method applied to solids. Special focus was on libraries and software applications developed in the NOMAD Center of Excellence, for which training was provided, including on LUMI, https://www.lumi-supercomputer.eu/, a powerful pre-exascale European Union high-performance computer. Fundamentals and recent developments in the field were presented by recognized experts, and there was plenty of room for open exchange between the young scientists and established international experts. Continue reading Summer School “Towards exascale solutions in Green function methods and advanced DFT” Paphos, Cyprus, October 3-8, 2023

CECAM/Psi-k workshop: Atto2Nano: modeling ultrafast dynamics across time-scales in condensed matter

The CECAM/Psi-k workshop: Atto2Nano: modeling ultrafast dynamics across time-scales in condensed matter took place between September 26th and September 29th, 2023 at the CECAM Headquarter at EPFL, Lausanne, Switzerland. The event attracted 37 participants from 12 countries, featuring invited talks, contributed talks, poster sessions, as well as two round-table discussions.

Overall, this workshop brought together researchers with complementary expertise in the field of experimental and theoretical ultrafast science with the goal of stimulating discussion and exchange on bridging time-scales in both ab-initio and semi-empirical approaches for non-equilibrium phenomena, focusing on time-scales ranging from attoseconds to nanoseconds. While the primary focus of the workshop was on theoretical and numerical modelling of ultrafast dynamics, our event further attracted participation of emerging and leading experimentalists from the area of time-resolved spectroscopy and microscopy.

Continue reading CECAM/Psi-k workshop: Atto2Nano: modeling ultrafast dynamics across time-scales in condensed matter

Report about workshop “Twistronics of 2D materials: from modelling to real systems”

Report:

The workshop took place from Sept. 20-22, 2023 at the National Graphene Institute at the University of Manchester. A total of 116 scientists registered for the workshop in addition to the 15 invited speakers and the two workshop organizers (Prof. Vladimir Falko and Prof. Johannes Lischner). Out of the 116 registered attendees, 45 attended the workshop in person while the others attended the live broadcast of the talks which was delivered as a zoom webinar. The workshop featured a mix of invited speakers (15 in total) who delivered 30 minute presentations and contributed speakers (15 in total) who deliver 20 minute presentations. In addition, poster sessions were held during lunch breaks on Sept. 20 and Sept. 22. In addition to the support from Psi-k, the workshop received financial support from the Royce Institute and the CCP9 network.

Continue reading Report about workshop “Twistronics of 2D materials: from modelling to real systems”

WE-Heraeus workshop on First-principles Green function formalisms

First-principles Green function formalisms: algorithms, method developments and applications to spinorbitronics and magneto-superconductivity

4-7 of September 2023, Athens, Greece

The WE-Heraeus workshop entitledFirst-principles Green function formalisms: algorithms, method developments and applications to spinorbitronics and magneto-superconductivity” took place from 4-7 of September in Athens, Greece. After years of only online meetings, the generous funding by the Psi-k charity and the WE-Heraeus Foundation made it possible to bring together the ab-initio Green function community in person. This workshop fostered networking opportunities and important personal exchange among different groups of method developers in the ab-initio Green function community. This was further stimulated by the complementary coffee breaks and lunches that were served in the rooms of the Kostis Palamas building of the National and Kapodistrian University of Athens where the entire workshop took place. Continue reading WE-Heraeus workshop on First-principles Green function formalisms

Advanced Quantum ESPRESSO school: Hubbard and Koopmans functionals from linear response

28 August – 1 September 2023
University of Pavia (Italy)

Attendees of the school in a courtyard of the University of Pavia

From August 28th to September 1st, 2023, Pavia (Italy) hosted the first in-person edition of the “Advanced Quantum ESPRESSO School: Hubbard and Koopmans functionals from linear response“. Building upon the remarkable success of the virtual edition in 2022, this year’s event welcomed  41 participants from various countries  (carefully selected from a large  pool of 170 applications). They were joined by 20 lecturers and tutors, along with 5 keynote invited speakers who enriched the school program with their seminars related to the topic of each day. Continue reading Advanced Quantum ESPRESSO school: Hubbard and Koopmans functionals from linear response

Psi-K/CECAM Flagship workshop: Open Science with the Atomic Simulation Environment

The workshop “Open Science with the Atomic Simulation Environment” was held at Daresbury Laboratory, UK, from April 24-28 2023. (Conference website)

The event consisted of scientific talks and posters, followed by parallel tutorial and “hackathon” sessions. Chemistry and physics research were presented that develop and apply atomistic methods with an emphasis on automation, interoperability and reusability.

Workshop attendees in front of offices at Daresbury Laboratory; a distinctive white tower is in the background.
Workshop attendees at Daresbury Laboratory

Sponsors

This event was primarily funded by CECAM (through the Flagship Workshop programme) and Psi-k, with additional funding from CCP5, CCP9, ALC and PSDI

Continue reading Psi-K/CECAM Flagship workshop: Open Science with the Atomic Simulation Environment

PRINCIPLES OF LIGHT-INDUCED CHARGE TRANSFER FOR OPTOGENETICS

The Workshop “Principles of Light-Induced Charge Transfer for Optogenetics” was held in Modena (Italy) from July 3 to July 5, 2023 at Complesso San Geminiano (via San Geminiano 3), in the historical city center of Modena. 

The event was organized by: 

the Nanoscience Institute of the National Research Council of Italy – CNR Nano, the University of L’Aquila – Dipartimento di Scienze Fisiche e Chimiche (DSFC), the University of Southern California, and the Karlsruher Institut fur Technologie.

The event was sponsored by:

Psi-k, the Nanoscience Institute of the National Research Council of Italy, the University of L’Aquila – Dipartimento di Scienze Fisiche e Chimiche (DSFC) and Cecam-IT-Simul. 

The aim of the workshop was to gather leading experts in the experimental and theoretical investigation of photoactive proteins that find application in the field of optogenetics. After the successful virtual edition of the same workshop in 2021, we organized a new, fully in presence, edition of the “Principles of light-induced charge transfer for optogenetics” workshop to  emphasize new results and point out new directions, challenges and opportunities in the following fields:

  • Charge transfer processes in light-sensitive proteins,
  • Excited state properties of biological matter,
  • Photoreceptor thermodynamics and photocycle kinetics,
  • Interplay between photoexcitation and protein conformations.

These and other issues were faced from a chemical physical perspective, highlighting the main recent achievements in this timely and stimulating research field. Continue reading PRINCIPLES OF LIGHT-INDUCED CHARGE TRANSFER FOR OPTOGENETICS

Young Researcher’s Hybrid School on Theory and Simulation in Electrochemical Conversion Processes Report

Young Researcher’s Hybrid School on Theory and Simulation in Electrochemical Conversion Processes  – 23-26/05/2023, Paris

State of the Art and Workshop Objectives 

Electrochemical processes are the cornerstone of green chemistry and energy-conversion devices. The accurate modelling of electrocatalytic reactions in the presence of electric fields, in particular, is key to the study of reduction/oxidation processes involved in the synthesis of value-added chemicals, as well as to shedding light on the mechanisms underlying the origin of life (i.e., prebiotic chemistry). The theoretical treatment of electrochemical phenomena is characterised by a high level of complexity. Non-trivial chemistry and electrodynamics are intertwined to form intrinsically multiscale systems, with certain aspects that can be treated only at the atomistic level, while others must be treated as a continuum. From a methodological perspective, the simulation of a system’s dynamics at the atomic scale in the presence of applied potentials benefits from a number of advancements that have brought the modelling of electrode-reactants-electrolyte interactions from a fairly quantitative to a strikingly accurate predictive ability. On the one hand, grand-canonical density functional theory (GC-DFT) methods have been extensively used to simulate the quantum properties of electrochemical interfaces and, due to their ab-initio nature, have proven to be particularly suited for the simulation of electrochemical reactions and the rationalisation of absorption mechanisms. On the other hand, constant-potential molecular dynamics (MD) methods have been used to model complete electrochemical cells under an applied voltage, paving the way to the atomistic simulation of energy-storage devices. Recent advancements in classical density functional theories (c-DFT) make it possible to compute accurate solvation free-energies of electrochemical interfaces and gain new insights on the thermodynamic stability of electrochemical products and reactants. Finally, the modern theory of polarisation and its application to deal with finite electric fields or electric displacement fields have fostered recent advancements in the modelling of metal-electrolyte interactions, allowing for an explicit treatment of the electrolyte while maintaining a quantum-level description of the system. On this front, equivariant and long-range machine-learning methods hold great promise in overcoming the time and length scale limit associated with current ab-initio approaches and predicting the non-local electronic response of the electrochemical interface under applied fields. The event aims at bringing together a multidisciplinary array of leading experts and young researchers working on the theory and simulation of electrochemical conversion processes.  Continue reading Young Researcher’s Hybrid School on Theory and Simulation in Electrochemical Conversion Processes Report

ETSF-19th Young Researchers’ Meeting

The Young Researchers’ Meeting (YRM) of the European Theoretical Spectroscopy Facility (ETSF) is an annual event that brings together young researchers working on theoretical and computational approaches for studying the electronic and optical properties of materials. It is specifically aimed at MSc and Ph.D. students, as well as postdoctoral researchers. In other words, researchers who have not obtained yet a permanent position are eligible to attend, exchange, and present their research work. Over the years, the focus of the YRM has expanded beyond theoretical spectroscopy to include various other fields such as transport, magnetism, spintronics, correlated systems, and multiscale modelling, and more recently, in the current edition, we also included a session fully dedicated to quantum computing. The objective of the meeting is to provide a platform for young researchers to present their work, learn about state-of-the-art theoretical methods in their field and provide insights into related fields to help the ETSF community to grow further and expand their scope with ideas from different geographical areas and research orientations. Continue reading ETSF-19th Young Researchers’ Meeting