Featured picture credit: Aalto University/Anni Kääriä (Winter) and Mikko Raskinen (Spring)
The Otaniemi campus saw a good level of activity in the area of computational materials modeling events organized by OCAMM during the end of 2023 and first half of 2024, including seminars and conferences. The highlights during this period were the LOBSTER School on Chemical Bonding Analysis and the RACXS Conference on computational spectroscopy.
Seminar by Tamas Stenczel on machine-learning accelerated ab-initio molecular dynamics
Tamas Stenczel from the University of Cambridge gave a seminar on on-the-fly training and execution of machine learning interatomic potentials coupled to DFT calculations in the CASTEP code. Tamas presented his implementation of DFT+GAP in CASTEP which allows one to run stable molecular dynamics without the need for a pretrained machine learning potential. Instead, the training data is collected on the fly whenever it is needed, streamlining the process of running efficient and accurate molecular dynamics at close to DFT accuracy from scratch.
Seminar by Janine George on automation and workflows in atomistic simulation
Prof. Janine George from the University of Jena and BAM presented recent innovations on automated data generation and model training workflows in atomistic modeling, including application to calculation of phonons. Automation and high-throughput workflows are increasingly needed in the context of efficient generation of training data and exploration of new material structures and stoichiometries. Janine participates in the development of a variety of state of the art atomistic modeling software. Visit her website for more information.
Seminar by Richard Dronskowski on the crystal structure of carbonic acid
Prof. Richard Dronskowski from Aachen University gave a masterclass on how to combine experiments and computations to elucidate the crystal structure of materials, with application to the always contentious carbonic acid. Richard’s seminar was also a masterclass on how to entertain an audience while staying true to scientific rigor.
LOBSTER School 2024
The LOBSTER School on Chemical Bonding Analysis took place at the Aalto University Design Factory in March 2024 after a failed attempt in 2020 (due to COVID-related travel restrictions). Around 30 participants with international backgrounds gathered together to learn the latest on the theory of chemical bonding analysis of solids and the capabilities of the LOBSTER code.
Seminar by Volker Deringer on simulation of amorphous materials
Prof. Volker Deringer from the University of Oxford showed his pioneering work on the simulation of the structure and properties of amorphous materials with machine learning interatomic potentials. The seminar featured an impressive display of applications to problems in solid-state chemistry, including groundbreaking work on structural phase transitions in amorphous silicon and the simulation of device-size materials for phase-change memory applications.
Recent Advances in Computer-aided X-ray Spectroscopy
The RACXS conference attracted close to 60 participants of all career stages interesting on using computer simulation in the interpretation and prediction of X-ray spectra. The workshop featured a strong representation of both experimental and computational/theoretical experts and featured especially methods to leverage the power of machine learning in this vibrant field!
