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…
Join us for a deep dive into the cutting edge of quantum materials research and quantum chemistry at the upcoming webinar on “Quantum Monte Carlo HPC Applications in Condensed Matter, Quantum Chemistry, and Materials Science” on January 25, 2024, from 09:30 to 12:30 CET. The webinar is a collaborative effort between the Targeting Real Chemical Accuracy at the EXascale (TREX) project and CECAM (Centre Européen de Calcul Atomique et Moléculaire).
Overview and objectives
The webinar will be exploring the frontiers of quantum materials research and quantum chemistry, by means of Quantum Monte Carlo (QMC) calculations, owing to their unique suitability in solving complex many-body problems as well as in harnessing the parallelism offered by upcoming exascale supercomputer architectures.
The agenda covers a spectrum of key topics, including magnetism, surface physics, layered materials, energy excitations, and high-pressure hydrogen. Participants will gain a deeper insight into high-performance computing applications via quantum Monte Carlo simulations.
This webinar caters for researchers, students and professionals in the fields of quantum chemistry, condensed matter physics, and materials science.
dear colleagues and friends,
it is with pleasure that we announce the forthcoming
Theoretical Spectroscopy Lectures
that are going to take place in CECAM, Lausanne
March 11, 2024 – March 15, 2024.
The deadline for registering is 5 February 2024.
The event is going to take place at the CECAM HQ in Lausanne. Please take note that in order to participate to the hands-on sessions, you are required to come with a laptop (better if running under Linux).
Please find here the details of the school
We thank Psi-k and the gdr REST for extra funding.
Looking forward to seeing you in Lausanne.
As we move into a new year Psi-k is delighted to announce the election of a new Chair, Professor Arash Mostofi of Imperial College London. Professor Mostofi will follow on from previous Chair, Professor Peter Haynes, who has now come to the end of his term.
Arash Mostofi is Professor of Theory and Simulation of Materials in the Departments of Materials and Physics at Imperial College London. His research is dedicated to the development and application of first-principles modelling tools for the theory and simulation of materials. He is an original author and developer of the Wannier90 and ONETEP codes and his research interests include electronic structure software development, 2D materials, defects and interfaces, and perovskite and layered perovskite oxides.
We would like to take this opportunity to thank Professor Haynes for his leadership of Psi-k over the last three years and look forward to working with him as the Chair of the next Psi-k Conference that will be held in Lausanne, Switzerland in 2025.
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→
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.
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.
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.
This event was primarily funded by CECAM (through the Flagship Workshop programme) and Psi-k, with additional funding from CCP5, CCP9, ALC and PSDI