The Psi-k Community

MISSION: Psi-k is a Europe-based, worldwide network of researchers working on the advancement of first-principles computational materials science. Its mission is to develop fundamental theory, algorithms, and computer codes in order to understand, predict, and design materials properties and functions. Theoretical condensed matter physics, quantum chemistry, thermodynamics, and statistical mechanics form its scientific core. Applications encompass inorganic, organic and bio-materials, and cover a whole range of diverse scientific, engineering, and industrial endeavours. Key activities of Psi-k are the organization of conferences, workshops, tutorials and training schools as well as the dissemination of scientific thinking in society.

Psi-k is a bottom-up researchers’ network, established in 1994, to build strength and cooperation in the field of computational electronic structure. Psi-k activities are coordinated by a Board of Trustees, a Scientific Advisory Committee, and 16 Working Groups. These activities encompass the organization or co-sponsoring of ~30 workshops, conferences, schools or tutorials every year, an annual research conference jointly with CECAM, and a major conference covering the entire field every 5 years.

In addition, Psi-k produces a regular newsletter with extensive scientific highlights, and allows researchers to advertise job openings, events, and other topics of mutual interest through its 5000+ members mailing list.

This new website — introduced in  2015 to replace a venerable old site that provided sterling service over many years — offers a much more flexible modern design and functionality and it is to be hoped that it will provide even more stimulus for collaboration and cooperation amongst its members. Instructions regarding how to use it are here.

Psi-k is a registered charity and can only continue to operate thanks to the contributions from our member organisations and institutions. If you would like to make a donation to Psi-k please contact us to request an invoice or make a donation directly through our PayPal account…

           

CECAM Flagship Workshop: Machine Learning of First Principles Observables

Held at Zuse Institute, Berlin, July 8-12, 2024

On 8-12 of July 2024, we gathered at the CECAM node at the Zuse Institute Berlin to delve into the topic of Machine Learning of First Principles Observables. Seventy-five participants travelled to attend the event in person and nearly one hundred registered to join remotely. The event was jointly sponsored by CECAM, the Psi-k Charity, Deutsche Forschungsgemeinschaft, and the Max-Planck-Gesellschaft.

The workshop addressed the growing need for models, workflows, and databases that go beyond the established methods of producing machine learning (ML) interatomic potentials and serve to predict experimentally observable quantities. During the event, we addressed the topic in eight subject-specific sessions, each consisting of four talks and a panel discussion, which covered topics from “Thermodynamic observables” to “Long-range interactions” and “Spectroscopy” and considered the future advancements of the field. The invited and contributed speakers came from a range of career stages, from both theoretical and experimental backgrounds.

Main takeaways

The eight sessions of the workshop were focusing on the following topics:

– Thermodynamic Observables
– Electronic Structure and Long-Range Interactions (3 sessions)
– Magnetic Observables
– Spectroscopic Observables (2 sessions)
– Databases and Reaction Networks

Overarching all sessions, several topics were identified to be very important in forming this community:

Data Sharing and Management: In almost every panel discussion, the importance of effective data sharing, meta-data utilisation, and the creation and maintenance of curated databases was discussed. It was also emphasised that these databases should also include negative results, which further constrain the ML models and make them more robust. These data are critical for experimentally relevant ML models for the future. The importance of code documentation and reproducibility was also highlighted during the discussions.

Bridging Experiment and Simulation: This workshop served as a springboard for facilitating exchange between theoreticians and experimentalists. By encouraging discussion between both groups, the speakers and participants identified several areas where these two groups could bridge the multi-scaling gap from both ends. This involves theoreticians reconsidering the approximations and simplifications in their models to make them more realistic by incorporating factors such as interfaces and defects. At the same time, experimentalists were encouraged to conduct repeated experiments on less complex model systems whose simulations are more attainable for the current computational approaches. This dual approach aims to bring theory and experiment closer together, bridging the complexity gap from both ends.

Metrics for Evaluating Predicted Data: The final topic that emerged during the workshop was the need for better metrics for evaluating the accuracy of the predicted data beyond simple scalar values. The discussion covered metrics which allow for tolerance in variations in spectra shifts, peak width, and spectral intensities. Additionally, the importance of general and foundational ML models such as MACE-MP-0, ChargNET and AIMNet2 , as well as the need for benchmarking them in more realistic atomistic modelling tasks, was highlighted.

Workshop format

Each of the morning or afternoon sessions consisted of an invited overview talk, three invited or contributed talks, and a panel discussion led by the session chair. While the oral presentations are essential to every workshop, the addition of generous panel discussions allowed for some time to reflect, debate, and elucidate on the session topics in the bigger picture, and also engaged a good number of the audience members. The discussions continued throughout the week during the poster session on Monday, workshop dinner on Wednesday and walking tours on Thursday, allowing for the participants to connect in a less formal setting.

It was important to us to open the workshop up for remote participation, to reach and include those we could not accommodate due to capacity limitations or who could not join onsite. The most significant remote aspect was streaming the talks over Zoom where around 50 participants joined each of the sessions.

One of the panel discussions in a hybrid format.

 

Detailed programme

  1. Thermodynamic Observables
    • Prof. Dr. Karsten Reuter: Out of the Crystalline Comfort Zone: Tackling Working Interfaces with Machine Learning
    • Dr. Michele Simoncelli: Machine learning opens a wonderland for looking through glasses
    • Dr. Christian Carbogno: Accelerating Transport Coefficient Predictions via Machine Learning
    • Prof. Dr. Nong Artrith: Harnessing Machine Learning for Advancing Amorphous Battery Materials
  2. Electronic Structure & Long-Range Interactions I
    • Prof. Dr. Gábor Csányi: A foundational atomistic model for materials
    • Prof. Dr. Janine George: High-throughput Approaches for Materials Understanding and Design
    • Sergey Pozdnyakov: Challenging the dogma of rotational equivariance in atomistic ML
    • Prof. Dr. Kulbir Ghuman: Leveraging Computational Advances to Design and Optimize Energy Materials: From Traditional Methods to Machine Learning
  3. Electronic Structure & Long Range Interactions II
    • Prof. Dr. Michele Ceriotti: Machine-learning for electronic structure
    • Alexander Knoll: Advanced Software Frameworks for Describing Local and Non-Local Interactions in High-Dimensional Neural Network Potentials
    • Prof. Dr. Reinhard Maurer: Electronic Structure Surrogate Learning for Quantum Dynamics and Inverse Design
    • William Baldwin: ML Electrostatics Models in Relevant Test Systems
  4. Magnetic Observables
    • Prof. Dr. Stefano Sanvito: The Jacobi-Legendre framework for materials discovery
    • Johannes Wasmer: Prediction of magnetic exchange interaction in doped topological insulators
    • Prof. Dr. Alessandro Lunghi: Machine Learning for Molecular Magnetism
    • Shuping Guo: Machine learning facilitated by microscopic features for discovery of novel magnetic double perovskites
  5. Spectroscopic Observables I
    • Prof. Dr. Patrick Rinke: Machine Learning for Spectroscopy – Concepts, Successes, and Challenges
    • Dr. Tigany Zarrouk: Experiment-driven atomistic materials modeling: Combining XPS and MLPs to infer the structure of a-COx
    • Prof. Dr. Rose Cersonsky: Categorizing three-dimensional photonic crystals: open challenges in scale-covariant problems
    • Clelia Middleton: p-DOS: a descriptor with electronic wisdom for learning X-Ray spectroscopy
  6. Spectroscopic Observables II
    • Prof. Dr. Rebecca Nicholls: Interpreting core-loss spectroscopy
    • Prof. Dr. Josef Granwehr: Predicting electron paramagnetic resonance parameters and their sensitivity to structural configuration
    • Prof. Dr. Claudia Draxl: Assessing spectroscopic features: from fingerprinting to predictions
    • Prof. Dr. Stefan Sandfeld: Scientific Machine Learning and Explainable AI Approaches for the Physical Sciences
  7.  Electronic Structure & Long-Range Interactions III
    • Luca Leoni: Machine learned small polaron dynamics
    • Bartosz Brzoza: Applying SE(3)-Equivariant Attentional Graph Neural Networks for the purpose of predicting the electronic structure of molecular hydrogen
  8. Databases & Reaction Networks
    • Prof. Dr. Johannes Margraf: Machine Learning in Chemical Reaction Space
    • Dr. Jonathan Schmidt: Alexandria database: All you need is more data in material science?
    • Prof. Dr. Olexandr Isayev: Scaling Molecular Modeling to Millions of Reactions with Neural Network Potentials
    • Dr. Pierre-Paul De Breuck: Property predictions from limited and multi-fidelity datasets

Organizers

  • Simone Köcher (IET-1, Forschungszentrum Jülich GmbH)
  • Angela Harper (Fritz-Haber Institut der Max Planck Gesellschaft)
  • Hanna Türk (École Polytechnique Fédérale de Lausanne)
  • Elena Gelžinytė (Fritz-Haber Institut der Max Planck Gesellschaft)
  • Giulia Glorani (Fritz-Haber Institut der Max Planck Gesellschaft)

Further details

Recent Advances in Computer-aided X-ray Spectroscopy

The Recent Advances in Computer-aided X-ray Spectroscopy (RACXS 2024) workshop took place on 17-20 June at Aalto University, Finland. The event took place at the Department of Chemistry and Materials Science and was locally organized by Miguel Caro, Tigany Zarrouk and Patrick Rinke, and was financially supported by Psi-K, the Finnish  CECAM node, the Aalto University Science Institute and the Aalto University Department of Chemistry and Materials Science.

The workshop gathered circa 60 participants from various countries (especially from Europe) to discuss about the current state of art and trends in computational approaches to predicting and interpreting X-ray spectroscopy of molecules and materials. The workshop was not limited to computational experts but also featured a good representation of experimentalists eager to use and curious about how to use novel computer-based methodologies to undertand the link between X-ray spectra and the atomic-scale structure of molecules and materials.

As expected, machine learning featured prominently in this workshop, but we also discussed developments in electronic structure methods for core-level prediction. In addition to these, the most prominent themes of the workshop were on deconvolution of X-ray spectra and incorporation of experimental observables into computational workflows.

Further information about the workshop can be found in the official website. Continue reading Recent Advances in Computer-aided X-ray Spectroscopy

*IMPORTANT* New Psi-k Mailing List

To all in the Psi-k Community,

I’m writing with an important update regarding the Psi-k mailing list. As many of you will have noticed, posts to the mailing list have been suspended for the past few months. This was because a surge in demand created an unsustainable backlog of posts, so new posts were suspended to allow the backlog to clear.

Whilst this has addressed the symptom, the underlying issue is that the mailing list has grown beyond the capacity of the platform around which it was built (it now has around 10,000 members, and around 1M emails sent per month). 

At the most recent meeting of the Board of Trustees, the consensus was to not reopen the existing mailing list, but to move to a new platform as quickly as possible.

The new platform is Jiscmail. This is the UK’s national academic mailing list service. The mailing list address is[email protected]. I would like to thank members of the Psi-k Working Groups and Scientific Advisory Committee for beta-testing the new system over the past couple of weeks. I would also like to thank Mike Towler for all his work and dedication in setting up and maintaining the existing mailing list over many years.

Some features of the new mailing list include:

1. Only members may post to the list, but membership is open to anyone by clicking “subscribe” at the mailing list’s webpage https://www.jiscmail.ac.uk/cgi-bin/webadmin?A0=psik-forum

2. To limit fake subscriptions, when you request membership of the list, you will receive a confirmation email that needs to be responded to before subscription is activated.

3. To limit inadvertent emails, when you post a message, you will receive an email asking you to confirm that you wish to send the message.

4. Messages are held until a moderator (one of the Trustees) releases it, so there will be a short delay between sending your message and it being disseminated to the list.

5. No attachments are permitted and messages with attachments will be automatically rejected. Instead, please host your attachment on an external server/platform and provide the link in your post.

6. Messages are archived publicly on the mailing list’s webpage.

7. There is a code of conduct that members must adhere to, which is available to view upon subscription.

The old mailing list will remain suspended for general posts from the community, but will continue to be used for important Psi-k announcements during a transition period, which will be until the Psi-k Conference at the end of August 2025.

In summary, if you wish to post and/or remain informed of announcements from the Psi-k community (job adverts, events, etc), then please join the new mailing list now via the link above!

Best wishes,

Arash Mostofi
Psi-k Chair

https://psi-k.net/general-announcements/chairs-announcement-new-psi-k-mailing-list

Defects in solids for quantum technologies – 2024

From 10th to 14th June 2024 the second conference devoted to first-principles calculations of defect qubits’ magneto-optical and spin properties for quantum technologies was held at the Eötvös Loránd University (ELTE) in Budapest, Hungary where theory also met experiments to discuss scientific issues.

This conference welcomed 154 participants from 28 countries registered for the workshop from 5 continents including the organizers. The participants showed up in person at the workshop site and attended the scientific talks except for one attendee with on-line participation. The final scientific program of the workshop lasted for five full days, included 18 invited talks, 41 contributing talks, and a poster session with 87 posters, and a Discussion session about single defect engineering with leading experimentalists and theorist. The event was sponsored jointly by the Psi-k organization, CECAM HQ, Eötvös Loránd University (Budapest, Hungary), Quantum Information National Laboratory of Hungary, and the Applied Physics Letters. Continue reading Defects in solids for quantum technologies – 2024

ETSF-Young Researchers’ Meeting 2024 (YRM)

27-31 May 2024, Toulouse, France 

 

From the 27th to the 31st of May at the University of Paul Sabatier III in Toulouse, France, the ETSF-YRM workshop was held. In particular the newly built Fermi Building hosted the event in the heart of the university complex. The event gathered 51 people from all over Europe. The event was sponsored by the Psi-K organization, NanoX and the CECAM nodes of Toulouse and Grenoble.

The objective of this meeting is to provide young researchers with the opportunity to share their work and acquaint themselves with state-of-the-art theoretical methods applied both in their own field and in others. Moreover, it offers scientists at the beginning of their careers the chance to network with young colleagues from different institutions, exchange knowledge and ideas and thus integrate further into the scientific community. The event was thought to be welcoming and inclusive, and an enriching experience for young researchers who may not have participated in many conferences before. The aim was also to provide a less intimidating setting than a large-scale international conference. In order to achieve all the above, the organizers provided a friendly and comfortable atmosphere and prioritized the early stage researchers in the oral sessions, helping them develop their presentation skills. The organization committee made sure that all applicants had equal opportunities. The YRM 2024 was divided into five oral sessions. The first session was on advanced electronic structure methods with a particular focus on spectroscopic properties. The second session was  on optical properties of materials. The third session was on the vibrational properties of materials. The fourth session was on strongly correlated systems and the fifth session was focused on machine learning in condensed matter. For each session, one or two invited speakers gave an overview of the state-of-the-art in their field and presented their work as well in a keynote talk. 

The workshop also organized a poster session and a social dinner for participants to get to know each other and discuss their current research projects.

Detailed program and book of abstracts

1.Detailed program

2.Book of abstracts

Organizers 

  1. Ammar Abdallah (LCPQ, Université Toulouse III )
  2. Biancorosso Leonardo (University of Trieste)
  3. Canola Sofia (Institute of Physics of the Czech Academy of Sciences)
  4. Saravanabavan Karthikeyan (CEA-Liten, University of Grenoble)

Invited speakers 

  1. Castellano Aloïs (University of Liège)
  2. Filip Maria-Andreea (Max Planck Institute for solid state research)
  3. Giarrusso Sara (University of Paris-Saclay)
  4. Janke Svenja M. (University of Warwick)
  5. Levi Gianluca (University of Iceland)
  6. Mejuto-Zaera Carlos (International School for Advanced Studies, SISSA)
  7. Nys Jannes (École Polytechnique Fédérale de Lausanne)
  8. Schaefer Julia M. (Heliatek GmbH)
  9. Urquiza Laura (École Polytechnique)
  10. Vanzan Mirko (University of Milano)

General remarks

Overall, the sessions offered a comprehensive overview of advancements in theoretical spectroscopy. The participants showcased new methodological approaches in materials and molecular sciences, including theoretical models, computational methods, and applications of artificial intelligence, alongside improvements in existing techniques. Additionally, spectroscopic properties such as optical and vibrational characteristics were discussed for novel systems of interest, including solids, molecules, and hybrids.

As experimental research in the field advances and the precision of descriptive models improves, the primary constraint remains computational feasibility. This highlights ongoing questions about how to simulate increasingly complex and large-scale systems for more accurate interpretations of experimental results.

Conclusion and prospects

The workshop was very succesfull and entartaining . All the invited speakers excelled in crafting and presenting their work. The participants responded with great enthusiasm and energy, significantly contributing to the success of this workshop. We gratefully thank Amandine Laurient who works at LCPQ in Toulouse, without her there wouldn’t be any workshop.

Interdisciplinary workshop on Theory around XFELs, November 18th to 20th in Marseille

Dear colleagues,

We are pleased to announce that the interdisciplinary workshop Theory around XFEL will take place from November 18th to 20th in Marseille.

It will gather theoreticians and experimentalists with physics, chemistry and biology backgrounds to discuss the state-of-the-art,
future prospects and opportunities of theoretical simulations related to X-ray free electron lasers. Various topics related to XFEL will be covered:

High density of energy, Structural biology, Condensed matter physics, Atoms and molecules in dilute phase, Ultrafast (atto/femto) processes.

The list of invited speakers, as well as all practical information can be found on our website: https://xrayfel.github.io/
Registration is free but mandatory. It includes lunches and coffee breaks during the workshop.
Please fill out this form: https://xrayfel.github.io/register.html.

The number of participants is limited
so please register as soon as possible.

Note that you can send an abstract if you want to be considered for an oral contribution. You will find a template on the registration form, please use this template to submit your abstract in PDF format.
Two types of contributions will be possible: regular talks of 30 minutes (questions included), and flash talks of 5 minutes. Please select which type of contribution you want when filling the registration form.
We also announce that the plenary meeting of the GDR XFEL will take place at the same location from 21th to 22th of November.

More information will soon be available here: https://www.gdr-xfel.cnrs.fr/actualite/plenary-meeting-2024/

Don’t hesitate to contact us at [email protected] if you have any questions.
We hope to see you in Marseille next November!

The organizers
Miquel Huix-Rotllant and Marie Labeye

Psi-k 2025 Conference: Worldwide Community Call for Symposia

To all in the Psi-k Community,

As previously announced, the next Psi-k Conference will take place in Lausanne on 25-28 August 2025. Registration will open around the end of 2024, so please save the date for now.

This is a worldwide community call for suggestions of thematic symposia (including their invited speakers and organisers) for the Conference.

As many of you know, Psi-k organises a general conference in its field every five years or so. The 2025 Conference will be the seventh in the series, following the very successful event already held in Lausanne (2022), and the earlier editions in San Sebastian (2015), Berlin (2010), and Schwäbisch Gmünd (2005, 2000, 1996). With 1200+ participants attending the last Conference, this makes it the largest event worldwide in first-principles simulations, theory, and applications.

The Conference will take place over 3.5 days, starting on the Monday afternoon, and will feature six plenary speakers. It will also include more than 120 invited and 240 contributed talks, organised into 30+ symposia in six parallel sessions. On average, symposia will last between two and three hours, and cover between two and four invited talks (30 min each), and between two and six contributed talks (15 min each).

To propose a symposium, you need to have a group of up to four organisers, as broad and as diverse as possible, identify a symposium theme (keeping in mind that about 20 symposia will be broadly dedicated to the core activities of the Psi-k working groups, https://psi-k.net/groups/) and suggest between two to four invited speakers. Organisers of selected symposia will also be in charge, in May 2025, of selecting contributed talks (two to six) from among all the abstracts submitted to the symposium by Psi-k 2025 participants.

The Psi-k 2025 Program Committee will evaluate in September 2024 all the submitted suggestions – the criteria will be:
1. scientific merit, timeliness, and interest of the topic
2. intellectual diversity and inclusiveness of the speakers
3. scientific merit and diversity of the organisers
4. alignment with the Psi-k mission statement (https://psi-k.net)

You can find the symposium suggestion form directly here: https://forms.gle/CdNCTghdM43SKjF9A
The deadline for suggestions is 5 July 2024.

We are very much looking forward to a successful Psi-k 2025, and to seeing you all in Lausanne.

Peter Haynes
(Psi-k 2025 Conference Chair)

Arash Mostofi
(Psi-k Chair of Trustees)

2024 CECAM Psi-k Research Conference

Dear all,

It is a great pleasure to invite you to the upcoming joint annual conference between CECAM and Psi-k:

2024 CECAM Psi-k research conference — Electronic-structure simulations for large-scale facilities: Opportunities, challenges, and roadmaps

Tue May 28 2pm (CEST) to Fri May 31 1pm (CEST), 2024

The conference will be live-streamed to anyone interested (no registration needed). The short link to the zoom is https://bit.ly/44NRytV. The QR code to access is attached.

For all details, program, and application for in-person participation:

https://www.cecam.org/workshop-details/electronic-structure-simulations-for-large-scale-facilities-opportunities-challenges-and-roadmaps-1207

The following topics will be covered: 

  • Electrons and phonons; 
  • magnetic spectroscopies; 
  • X-ray spectroscopies; 
  • light-matter interactions; 
  • data and workflows.

Looking very much forward to this event,

Nicola Marzari (EPFL and PSI), Barbara Montanari (STFC), Leon Petit (Daresbury), Giovanni Pizzi (PSI), David Prendergast (Lawrence Berkeley), Gilberto Teobaldi (STFC) 

Report for Theoretical Spectroscopy Lectures 2024

Objectives:
The aim of the school was to give a comprehensive introduction to the theoretical and practical aspects of the electronic excitations  that are probed by experimental techniques such as optical  absorption, EELS and photoemission (direct or inverse). From a theoretical perspective, excitations and excited state properties are out of the reach of density-functional theory (DFT), which is a ground-state theory. Over the past three decades, alternative ab-initio theories and frameworks capable of describing electronic excitations and spectroscopy, have gained popularity including time-dependent density-functional theory (TDDFT) and many-body perturbation theory (MBPT) or Green’s function theory (GW approximation and Bethe-Salpeter equation BSE). In fact, computational solutions and codes have been developed to implement these theories and to provide tools to calculate excited state properties. The present school focused on these points, covering theoretical, practical, and also numerical aspects of TDDFT and MBPT, non-linear response and real-time spectroscopies. Additionally, the school provided valuable insights from an experimental perspective on spectroscopies and magnetic excitations, rarely covered in similar events. Finally, a large part of the school was devoted to getting familiar with the codes that implement such theories (ABINIT, 2Light, Lumen, DP, and EXC). Continue reading Report for Theoretical Spectroscopy Lectures 2024

Ab initio (from electronic structure) calculation of complex processes in materials