CECAM Psi-k Research Conference: "Electronic-structure simulations for large-scale facilities: Opportunities, challenges, and roadmaps"


Event details

Date 28.05.2024 31.05.2024
Category Conferences - Seminars
Event Language English

You can apply to participate and find all the relevant information (speakers, abstracts, program,...) on the event website: https://www.cecam.org/workshop-details/1207 


The conference will be streamed openly in webinar mode, so there is no need to register if one wishes to follow it online.
The webinar link is already available here (valid for the whole duration of the event):

Large-scale experimental facilities empower cutting-edge scientific discovery and technological innovation in many and diverse fields and with wide-ranging impact, from condensed matter physics to engineering, from chemistry to life sciences. They investigate materials and devices that address key societal challenges, and that go from energy and environment to pharma and healthcare, from metallurgy to quantum materials.
This ambitious area of experimental science is undergoing a massive expansion driven by next-generation instruments and dramatic advances in detector technology, while also generating ever greater volumes of data. Considering that the capital and operational investments to operate even a single large-scale facility can be of the order of a few hundred-million-euros/year, it becomes compelling to leverage and advance simulations and models to interpret results, to direct future experiments, and even optimize on-the-fly running ones. This in turn requires increasingly complex and accurate theoretical models, software development and algorithmic advances, and synergies between the software, data, and computing infrastructure.
While there are considerable national efforts in many countries, the existing coordination activities at the international level are few and far between, compared to the vast span of the issues to tackle. This workshop aims to bring together some of these different communities, and especially those embedded in the national laboratories and large-scale facilities, to further refine the current vision for theory and simulations, to identify and exploit synergies, and to share best practices. CECAM is ideally suited to nucleate such opportunity, and create momentum across national boundaries.
Of course, the landscape sketched above is very wide, and does involve not only electronic-structure simulations, but also multi-scale and multi-physics simulations, artificial intelligence, automated or autonomous experiments, machine learning, and data harvesting, curation, and mining. We expect that some of these other key topics will emerge during the discussion, but in order to focus the workshop we will mostly deal with electronic-structure simulations, while energizing the community for future CECAM workshops exploring these other crucial topics.
The program will feature deep dives in core areas where electronic-structure simulations are either established, or are fast developing. In the first case, the challenge will be on how to lower the barrier to broader adoption of these capabilities by the community; in the second case, the challenge will be in identifying the needs and limitations of current approaches, and the most promising and collaborative path forward. These will be the six core topics:

  1. Electrons and phonons (vibrational spectroscopies, direct and inverse photoemission, optical absorption and luminescence)
  2. Magnetic spectroscopies (NMR, EPR, muons, magnons)
  3. X-ray spectroscopies (XPS, XAS, RIXS, Compton, XMCD)
  4. Real-time, ultrafast, pump–probe
  5. Light-matter interactions
  6. APIs for data and workflows
These activities will be followed by an additional half day to prepare possible roadmaps for the field – understanding that these should not be prescriptive but rather energize communities to work together.
References for the state-of-the-art in the field can be found in Table 2 of “Electronic-structure methods for materials design”, by N. Marzari, A. Ferretti, and C. Wolverton, Nature Materials 20, 736-749 (2021).

[1] N. Marzari, A. Ferretti, C. Wolverton, Nat. Mater., 20, 736-749 (2021)

Practical information

  • Informed public
  • Registration required


  • Nicola Marzari (EPFL , Switzerland), Barbara Montanari (Science and Technology Facilities Council, United Kingdom), Leon Petit (STFC Daresbury Laboratory, United Kingdom), Giovanni Pizzi (PSI, Switzerland), David Prendergast (Berkeley Lab, United States)


  • Aude Merola, CECAM Event and Comunication Manager /  Cornelia Bujenita, EPFL  

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