State of the Art and Workshop Objectives

Data-driven methods have emerged as a novel paradigm to advance materials discovery over the past decade. Machine learning potentials (MLPs) enable the sampling of  trajectories with the same accuracy of high-level electronic structure methods but at a fraction of their cost. MLPs have been established as a means to rationalize puzzles previously unapproachable by atomistic simulations. Elsewhere, the chemical and physical properties of large chemical spaces are now screened in a high-throughput fashion by leveraging artificial intelligence methods, materials simulations, and automation protocols. The screening is not only viable for the case of known structures, but generative models can now autonomously generate previously-unseen, and tailored, molecules and crystals structures with a target property. Machine learning (ML) methods therefore serve as formidable surrogates to accelerate expensive computational screening, but also to guide experimental screening and extract knowledge from data gathered via high-throughput or from literature. Furthermore, the advances in the theoretical understanding of how machine learning algorithms work is demystifying and surpassing the vision of data-driven approaches as magic black-boxes.

This event built upon the state-of-the-art in the field of machine learning for materials in two ways. Firstly, it helped instruct the next generation of young researchers on the latest advancements in methods and applications of AI for material discovery through didactic lectures and hands-on tutorials. Secondly, the workshop promoted a discussion on the implications of the latest advancements in data-driven methods on the different sub-areas of Materials discovery, bringing together experts of different fields in the world of machine learning for materials and promoting cross-contamination of ideas and techniques. Continue reading YOUNG RESEARCHER’S WORKSHOP ON MACHINE LEARNING FOR MATERIALS 2022 09-13 May 2022, Trieste (IT) – Report

Final Report Scientific Meeting

Molecular Simulation 2022: past, present and future

Event website:

The meeting took place on 25th to 29th June 2022 in Erice (Italy), at the Villa San Giovanni complex, previously a clerical summer residence but now used for conferences and cultural manifestations.

This event brought together old and new friends to discuss state of the art methods and current challenges in molecular simulations, reflect on many years of development and applications, and reflect on the future of the field. The meeting enabled scientists from different generations to meet in an atmosphere that combined excellence and open discussions and paved the way for new scientific perspectives and collaborations. There were 29 speakers coming from all over the world, and over 125 participants in total (full capacity of Erice site that had some restrictions in place due to the Covid pandemic). The program was composed of 9 sessions each with 3 to 4 speakers, and there were several poster sessions. The meeting was also an occasion to celebrate Prof Mike Klein’s 80th birthday, the numerous important and remarkable contributions Mike has made to chemistry, biophysics, materials science, and, in particular, the field of computer simulation. Speakers highlighted in their talks recent advances in modelling and simulation in biophysics, biochemistry, material science, chemistry and physics.

Eight PhD students were awarded prizes among the 64 posters presented in the meeting. The prizes were contributed by the MDPI publisher, CECAM and the RSC.

We thank Psi-k for their generous support in making this a successful meeting.

Full program & Invited Speakers

Program and Timetable

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”