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 →

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 →

The LOBSTER School on Chemical Bonding Analysis took place at Aalto University, Finland on 12-14 March 2024 and gathered over 30 participants. The purpose of the School was to introduce the theory and practicalities, as well as recent developments on both, behind the LOBSTER code. LOBSTER is a popular code that allows the user to perform “electronic structure reconstruction” in terms of localized projections of plane-wave-based wavefunctions, allowing a quantitative interpretation of the nature of chemical bonding in solids.

Continue reading LOBSTER School on Chemical Bonding Analysis →

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 entitled “First-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 →

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.

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 →

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 →