The Recent Advances in Computer-aided X-ray Spectroscopy (RACXS 2024) workshop took place on 17-20 June at Aalto University, Finland. The event took place at the Department of Chemistry and Materials Science and was locally organized by Miguel Caro, Tigany Zarrouk and Patrick Rinke, and was financially supported by Psi-K, the Finnish CECAM node, the Aalto University Science Institute and the Aalto University Department of Chemistry and Materials Science.
The workshop gathered circa 60 participants from various countries (especially from Europe) to discuss about the current state of art and trends in computational approaches to predicting and interpreting X-ray spectroscopy of molecules and materials. The workshop was not limited to computational experts but also featured a good representation of experimentalists eager to use and curious about how to use novel computer-based methodologies to undertand the link between X-ray spectra and the atomic-scale structure of molecules and materials.
As expected, machine learning featured prominently in this workshop, but we also discussed developments in electronic structure methods for core-level prediction. In addition to these, the most prominent themes of the workshop were on deconvolution of X-ray spectra and incorporation of experimental observables into computational workflows.
The LOBSTER School on Chemical Bonding Analysis took place at Aalto University, Finland on 12-14 March 2024 and gathered over 30 participants. The purpose of the School was to introduce the theory and practicalities, as well as recent developments on both, behind the LOBSTER code. LOBSTER is a popular code that allows the user to perform “electronic structure reconstruction” in terms of localized projections of plane-wave-based wavefunctions, allowing a quantitative interpretation of the nature of chemical bonding in solids.
The Atomistic Simulation of Carbon and related Materials (ASCM2019) workshop (ascm2019.nanocarbon.fi) took place in Helsinki, Finland between the 10th and 12th of April 2019. The workshop venue was the historical main building of the University of Helsinki. The event was jointly organized by Flyura Djurabekova (University of Helsinki), Volker Deringer (University of Cambridge) and Miguel Caro (Aalto University).
A total of circa 45 participants (mostly from Europe but also from overseas) met at the heart of Helsinki for three days of discussion on the state of the art and future prospects of atomistic simulation of pure carbon compounds and nanostructures, functionalized carbon materials, carbon-containing molecules and silicon/SiC alloys. Focus topics with strong presence at the workshop were atomistic modeling of graphene and carbon nanotubes, amorphous carbon, molecular dynamics simulations of high-energy/irradiation effects, development and benchmarking of interatomic potentials and, prominently, machine learning applied to atomistic simulations in general and carbon science in particular. The oral sessions featured a nice combination of established and early-career researchers.
