Materials Theory and Modeling

Group leader: Dr. Emilia Olsson

Group Activities

MATSUS Fall 2023

Group leader Emilia Olsson gave an invited talk on her work on functional complex carbon materials at the Materials for Sustainable Development conference in Torremolinos (Spain) on the 20th October 2023.

IUPAC|Chains 2023

The group gave two contributions to the IUPAC|Chains conference in the Hague at the end of August. PhD student Johanna Nemec presented a poster on how to apply machine learning to amorphous materials and group leader Emilia Olsson gave an invited talk on Tuning the properties of complex oxides – from bulk to interface.

From Minerals to Materials: Experimental and Computational Chemistry Approaches

Emilia Olsson gave an invited talk at University College London on the 27th June 2023 at the From Minerals2Materials conference on “Materials Design – from fuel cells to semiconductors”.

Two poster presentations at NWO Physics

NWO Physics is the largest physics conference in the Netherlands and was organised 3-5 April 2023. Materials Theory and Modeling PhD students Barsha Bhattacharjee and Johanna Nemec both presented posters of their PhD work in the Materials Physics session on the 4th April. Barsha presented a poster on tuning of mechanical properties of transition metal nitrides, and Johanna on the exploration of different atomic-scale modelling methods on silica structures.

Computational Materials Design Focus Session

We organised a focus session on Computational Materials Design at NWO Physics 2023 in Veldhoven. Computational materials design is a vital tool in materials physics research and is of ever growing importance. Combining state of the art computational materials modeling and characterization, with experimental testing and validation allows for new materials to be designed for specific applications. Directly probing and predicting the correlation between the atomic scale structure and a material’s properties gives us powerful tools with which to design next generation technologies, advancing our society. Computational materials design is typically an interplay between, physics, chemistry, biology, engineering, and materials science where the understanding of the underlying physical processes are becoming increasingly important to accurately predict and understand material properties and behavior. In this focus session, we brought together the Dutch computational materials modelling community focusing on density functional theory (DFT), molecular dynamics (MD), and multiscale modelling with talks on Taming the defects in halide perovskites: insights from multiscale simulations by Shuxia Tao from TU/e, In silico defect engineering to facilitate the design of functional materials by Jonathon Cottom from Leiden University, Modelling of Complex Energy Materials with Machine Learning by Nong Artrith from Utrecht University, and Multiscale materials design and modelling for electrochemical energy devices by Qiong Cai from the University of Surrey.