Category Archives: Reports

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


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

Young Researcher’s Hybrid School on Theory and Simulation in Electrochemical Conversion Processes Report

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

ETSF-19th Young Researchers’ Meeting

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

Ab initio many-body perturbation theory: from equilibrium to time-resolved spectroscopies and nonlinear optics

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

Conference on Defects in Solids for Quantum Technologies (DSQT2022)

From the 12th to 17th of June 2022, the conference on defects in solids for quantum technologies was held in Stockholm, Sweden, at the AlbaNova University Center of Stockholm University. The final scientific program of the conference lasted for five full days, included 34 invited talks, 48 contributed talks, and a poster session with 30 posters, all-in-all having 119 participants from 21 countries. The event was sponsored jointly by the Psi-k organization and  CECAM, and partly funded by the organizing universities of Linköping University and Stockholm University with funds from the Knut and Alice Wallenberg Foundation.

The conference covered the state-of-the-art advances in the study of defects in semiconductors and the quantum properties they exhibit which are favorable for applications in future information, communication, and sensing technology. Considerable effort has been spent to develop a basic unit of quantum information processing (or qubit) from different individual quantum systems, such as single atoms or ions trapped in a crystal lattice, single Josephson superconducting devices, single photons emitted from quantum dots or single photons/spins associated with point defects in semiconductors. Quantum states due to point defect in wide band gap semiconductors may realize single photon sources and quantum bits that can be harnessed in quantum information processing and nanoscale sensor applications at room temperature. The leading contender is the nitrogen-vacancy center in diamond that may be considered as a robust quantum bit. However, the possibility to realize bright single-photon emitters and single spin sources (single defects with spin) in SiC, Si, and hBN have been demonstrated. Researchers face many materials science challenges in fabricating point defect quantum states with favorable intrinsic properties that can be perturbed by other defects either in bulk or at the surface of the devices. First principles theoretical simulations have been demonstrated as an essential tool in understanding the underlying physics of these atomic scale systems as well as in identification of potential new quantum bits and single photon emitters in wide band gap semiconductors. Therefore, tight collaboration of experimental research and atomistic simulations is essential for a rapid progress in the field. Continue reading Conference on Defects in Solids for Quantum Technologies (DSQT2022)


21th Total Energy Workshop, ICTP, Trieste (Italy), 11-13 January 2023

The “Total Energy” Workshop is held traditionally in Trieste every two years, since 1987. It is devoted to recent advances in computational condensed matter physics and materials science, based on realistic calculations of the electronic structure of complex systems. It has become one of the most popular regular events of the international ab-initio electronic-structure community. The 2023 edition confirmed this tradition, with a large number of participants, lively discussions and, furthermore, with a large number of contributed posters. Overview, speakers list, program with the relevant material (Conference Book, abstracts, list of attendees,…) are available on the web page: Continue reading

Psi-K/CECAM Flagship workshop “Light-matter interaction and ultrafast nonequilibrium dynamics in plasmonic materials”

CECAM/Psi-K Flagship Workshop “Light-matter interaction and ultrafast nonequilibrium dynamics in plasmonic materials”

July 18, 2022 – July 21, 2022, University of Warwick, UK

group foto of CECAM Plasmonics workshop at U Warwick

Description of Event

The Psi-K & CECAM sponsored meeting “Light-matter interaction and ultrafast nonequilibrium dynamics in plasmonic materials” was held from 18th to 21st of July 2022 at the University of Warwick. It featured 28 talks, 4 discussion sessions, and 10 posters. It was attended by 42 in-person attendees from 12 different countries and broadcast as a webinar with between 3 and 17 virtual attendees at any time.

A full theoretical description of light-matter interaction and plasmon-induced ultrafast non-equilibrium dynamics is a formidable challenge that demands an intrinsically multidisciplinary and multiscale approach. A variety of different approaches based on time-dependent Density Functional Theory, many-body perturbation theory, molecular dynamics, Mie theory, continuum electrodynamics, and combinations thereof have emerged in recent years to address many of the open questions in plasmonics. Further improvements in theoretical descriptions are crucial to optimize SPP generation and amplification in materials, to tailor losses and plasmonic lifetimes, as well as to integrate plasmonic effects into semiconductor technology to create new quantum materials.  Due to the diverse aspects of this problem, a coherent research community around theoretical plasmonics is only slowly emerging.

The aim of this workshop was to assess the state of computational methods in this field, to identify major challenges, as well as to provide engagement between disparate communities to create space for cross-community collaboration. Continue reading Psi-K/CECAM Flagship workshop “Light-matter interaction and ultrafast nonequilibrium dynamics in plasmonic materials”

10th ABINIT International Developer Workshop – Part 2

10th ABINIT International Developer Workshop – Part 2
May 16-19, 2022 Guidel-Plages, France

Event website
The complete list of participants can be found here.

General presentation

The ABINIT developer workshops form a series of events, crucial for the community of ABINIT developers, organized every two years. A unique occasion for most developers to acquire or maintain a global view of the project and stay up to date with the latest capabilities, planned developments, and overall strategy. The developer workshop is always an opportunity to invite external researchers, from other codes and communities, to exchange best practices and expertise…

This workshop was the second part of the 10th ABINIT developer workshop. It was held from 16th to 19th May 2022 in Guidel-Plages (Brittany, France).

Because of the COVID19 pandemic situation, in June 2021, the meeting occurred in a fully remote version, with only remote presentations and some group discussions. We missed several important parts of the workshop : small group discussions, thematic discussions, informal discussions, hackathons, etc. Many of the participants emphasized the need to meet again in person when the health situation permits it.

In May 2022 we organized the second part of the workshop, with a smaller number of participants, mostly based on the missing ingredients above, plus a few invited presentations. It was a complementary and entirely live/offline event, consisting of discussions, round tables and hackathons. The physical presence of developers was a requirement to have efficient round tables and informal discussions.

The workshop was mainly dedicated to implementations and decision making by the developers:

Every morning we had a session of hackathons. Divided into small groups, we worked on the ABINIT package : coding, improving the documentation, creating tutorials, interfacing the code with other software, etc. Each developer chose projects and hackathons according to his/her specific expertise in the project.

During two afternoons, we met collectively to discuss and consider the future of the code: future scientific themes, dissemination and the visibility, user experience improvement.

A third afternoon was dedicated to invited speakers’ presentations. The speakers were chosen because of their involvement in projects external/complementary to ABINIT. Continue reading 10th ABINIT International Developer Workshop – Part 2

CECAM / Psi-k workshop “Error control in first-principles modelling”

From 20th until 24th June 2022 we organised a workshop on the theme of “Error control in first-principles modelling” at the CECAM Headquarters in Lausanne (workshop website). For one week the workshop unified like-minded researchers from a range of communities, including quantum chemistry, materials sciences, scientific computing and mathematics to jointly discuss the determination of errors in atomistic modelling. The main goal was to obtain a cross-community overview of ongoing work and to establish new links between the disciplines.

Amongst others we discussed topics such as: the determination of errors in observables, which are the result of long molecular dynamics simulations, the reliability and efficiency of numerical procedures and how to go beyond benchmarking or convergence studies via a rigorous mathematical understanding of errors. We further explored interactions with the field of uncertainty quantification to link numerical and modeling errors in electronic structure calculations or to understand error propagation in interatomic potentials via statistical inference.

Continue reading CECAM / Psi-k workshop “Error control in first-principles modelling”