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.
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…
The call for expressions of interest to organize a CECAM Psi-k Research Conference in 2026 is now open.
The CECAM Psi-k Research Conference is a forum to explore and foster progress in exciting new topics and open questions of interest to different communities in simulation and modeling, rather than another opportunity to showcase consolidated research. The proposed duration and format of the event should reflect this spirit, with ample time set aside for common discussions and informal exchanges. Details of previous CECAM Psi-k Research Conferences can be found here.
Submit your expression of interest to organize a CECAM Psi-k Research Conference in 2026 by filling the simple form that can be accessed from:
Deadline for submission of the expression of interest: 5 September 2025
Proposals should focus on research areas of broad and overlapping or mutual interest for CECAM and Psi-k. Key evaluation criteria include diversity (specific expertise in simulation and modelling, geographical, gender, career stage…) among organisers and participants, interdisciplinarity of the topic(s) of the conference, and the inclusion of activities relating to one or more of the following areas: social responsibility, early career researchers, industry engagement, training and education, and policy engagement (see also Psi-k Working Groups in Theme D).
The call for full proposals will be opened at the end of September 2025, with a submission deadline of 31 October 2025.
The Adam Gali Group is offering new postdoctoral positions in the field of solid-state quantum information processing in the vibrant and charming city of Budapest. The team focuses on developing and applying ab initio methods to discover and characterize solid-state quantum bits, as well as designing quantum optics protocols for quantum computation, quantum communication, and quantum sensing. Our research delves into the in-depth analysis of electronic states of matter to uncover novel phenomena that can be leveraged for next-generation optoelectronics and quantum devices.
We collaborate with world-leading experimentalists as part of various European research projects, enabling direct validation of our simulation results in cutting-edge laboratories—both at partner institutions and at our host institute. This synergy significantly advances the development of quantum technologies.
Interested candidates should submit a motivation letter and two reference letters to Prof. Adam Gali at [email protected].
The 27th edition of the ETSF Workshop was distinguished by its interdisciplinary focus. It served as an open forum to discuss various emerging topics such as ultrafast phenomena via non-equilibrium dynamics, attosecond time-resolved vibrational and electronic spectroscopy, and charge and energy transfer in solids, hetero- and nanostructures, including the role of point and extended defects and thermal effects. The development and application of the most advanced methods in the description of electronic excitations, such as multiscale and embedding methods as well as theoretical and numerical developments, have enriched the discussion.
The main topics were:
Charge and energy transfer in solids, in hetero- and nano- structures
Advanced methods in the description of electronic excitations
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.
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.
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.
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
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
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
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
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
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
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
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
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.
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.
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!
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→
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.
Canola Sofia(Institute of Physics of the Czech Academy of Sciences)
Saravanabavan Karthikeyan (CEA-Liten, University of Grenoble)
Castellano Aloïs(University of Liège)
Filip Maria-Andreea(Max Planck Institute for solid state research)
Giarrusso Sara(University of Paris-Saclay)
Janke Svenja M.(University of Warwick)
Levi Gianluca (University of Iceland)
Mejuto-Zaera Carlos(International School for Advanced Studies, SISSA)
Nys Jannes(École Polytechnique Fédérale de Lausanne)
Schaefer Julia M. (Heliatek GmbH)
Urquiza Laura(École Polytechnique)
Vanzan Mirko (University of Milano)
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.
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.