New Psi-k Chair

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.

Summer School “Towards exascale solutions in Green function methods and advanced DFT” Paphos, Cyprus, October 3-8, 2023

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

CECAM/Psi-k workshop: Atto2Nano: modeling ultrafast dynamics across time-scales in condensed matter

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.

Continue reading CECAM/Psi-k workshop: Atto2Nano: modeling ultrafast dynamics across time-scales in condensed matter

Report about workshop “Twistronics of 2D materials: from modelling to real systems”

Report:

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.

Continue reading Report about workshop “Twistronics of 2D materials: from modelling to real systems”

WE-Heraeus workshop on First-principles Green function formalisms

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 entitledFirst-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

Advanced Quantum ESPRESSO school: Hubbard and Koopmans functionals from linear response

28 August – 1 September 2023
University of Pavia (Italy)

Attendees of the school in a courtyard of the University of Pavia

From August 28th to September 1st, 2023, Pavia (Italy) hosted the first in-person edition of the “Advanced Quantum ESPRESSO School: Hubbard and Koopmans functionals from linear response“. Building upon the remarkable success of the virtual edition in 2022, this year’s event welcomed  41 participants from various countries  (carefully selected from a large  pool of 170 applications). They were joined by 20 lecturers and tutors, along with 5 keynote invited speakers who enriched the school program with their seminars related to the topic of each day. Continue reading Advanced Quantum ESPRESSO school: Hubbard and Koopmans functionals from linear response

Psi-K/CECAM Flagship workshop: Open Science with the Atomic Simulation Environment

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.

Workshop attendees in front of offices at Daresbury Laboratory; a distinctive white tower is in the background.
Workshop attendees at Daresbury Laboratory

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

PRINCIPLES OF LIGHT-INDUCED CHARGE TRANSFER FOR OPTOGENETICS

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

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