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 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 wide range of emergent phenomena and quasiparticles arising from excitation, correlation, and coherence of electrons, spin, photons, and nuclei provides a wealth of largely unexplored possibilities to achieve properties on demand in advanced materials. Achieving control of these phenomena constitutes the key to the formulation of novel technology concepts based on quantum materials. However, this requires a detailed understanding of light-matter coupling in many-body systems out of equilibrium via predictive ab-initio methods and semi-empirical approaches suitable to simulate time-resolved ultrafast dynamics.
Overall, this event contributed to generate an open and diverse environment that stimulated discussions and collaborations on new theoretical and computational horizons for the description of non-equilibrium dynamics and time-resolved excited-state phenomena.
This event was generously funded by CECAM and by Psi-k.
Fabio Caruso (University of Kiel)
Umberto De Giovannini (Università di Palermo)
Alejandro Molina Sanchez (University of Valencia)
Sivan Refaely-Abramson (Weizmann Institute of Science)
Davide Sangalli (Istituto di Struttura della Materia (ISM – CNR))
Dino Novko ( Institute of Physics, Zagreb )
Claudio Attaccalite ( CNRS )
Alexey Chernikov ( TU Dresden )
Hannes Huebener ( Max Planck Institute for the Structure and
Dynamics of Matter )
Mariana Rossi ( Max Planck Institute for the Structure and
Dynamics of Matter )
Helene Seiler ( Freie Universität Berlin )
Sangeeta Sharma ( Max Born Institute, Berlin )
Hardy Gross ( The Hebrew University of Jerusalem )
Dominik Juraschek ( Tel Aviv University )
Enrico Perfetto ( University of Roma Tor Vergata )
Caterina Vozzi ( Consiglio Nazionale Delle Ricerche )
Shunsuke Sato ( University of Tsukuba )
Angel Rubio ( Max Planck for the Structure and Dynamics of Matter, Center for Computationa Quantum Physics (CCQ) and Universidad Del Pais Vasco )
Daniel Erkensten ( Chalmers University of Technology )
Gregor Jotzu ( École Polytechnique Fédérale de Lausanne )
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
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.
Psi-k, the Nanoscience Institute of the National ResearchCouncil 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.
The call for outline funding proposals for events taking place in 2024-25 is now OPEN ➡️➡️➡️ https://psi-k.net/workshop-funding/. The deadline for submissions is 17 July. Events must take place between 1 April 2024 and 31 March 2025.
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→
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→
The school, themed “Ab initio many-body perturbation theory: from equilibrium to time-resolved spectroscopies and nonlinear optics,” took place from May 22nd to May 26th, 2023. The event took place in the captivating setting of Argiletum, located at the heart of Rome’s city centre. The school was made possible through the sponsorship of the MaX Centre of Excellence — Materials Design at Exascale–, the Italian Cecam-IIT Simul node, and the Psi-k network. It brought together 39 participants from various countries, representing a diverse and inclusive community. The aim of the school was to provide comprehensive training on theoretical and computational methods, with a specific focus on the YAMBO code and its recent advancements.Continue reading Ab initio many-body perturbation theory: from equilibrium to time-resolved spectroscopies and nonlinear optics→
Ab initio (from electronic structure) calculation of complex processes in materials