Speakers

Workshop title: Introduction to Machine Learning for Materials Science: State-of-the-Art Applications and Hands-on Exercises

Bio: Marco Fronzi is a physicist and materials scientist with a background in computational methods. He received his Bachelor's and Master's degree in Physics from the University of Rome "Tor Vergata" in 2003, and completed his PhD in Computational Material Science at the same institution in 2009. During his PhD, Marco focused on using computational approaches to study the catalytic properties of novel materials, with a particular emphasis on the influence of local chemical composition. After completing his PhD, Marco was awarded a Japan Society for the Promotion of Science Fellowship, which allowed him to conduct research at the National Institute for Materials Science in Japan. There, he worked on the design of functional materials for energy conversion and storage applications. In the years following his time at the National Institute for Materials Science, he held research positions at prestigious institutes around the world. His scientific interests have grown to include the investigation of the structural, electronic, and optical properties of complex systems, such as 2D materials, nanostructured surfaces and interfaces, and their integration into functional devices. Marco’s current research focuses on application of theoretical and computational methodologies, including quantum mechanical and machine learning models, to understand and predict the properties of novel materials for energy conversion applications.

Workshop title: An Introduction to Computational Chemistry at the NCI Supercomputer Facility

Bio: Rika Kobayashi is a high-performance computational chemist and applied machine learning specialist at Australia's NCI Supercomputer Facility. Until 2020 she was part of the user support team responsible for installing, maintaining software packages and providing expert support, especially in computational chemistry, to Australian researchers and their international collaborators.

Her background is in ab initio quantum chemistry having derived and implemented a coupled cluster gradient for her PhD under the supervision of Nicholas Handy at the University of Cambridge. Her expertise is in implementing novel quantum chemistry methodology, such as CCSD(T) into NWChem and CAM-B3LYP into the Gaussian suite of programs, and using them for research into novel applications. 

Workshop title: Molecular dynamics simulations fundamentals

Bio: Charlotte Petersen is a lecturer and ARC DECRA fellow in the School of Chemistry at the University of Melbourne.

Dr Petersen's research interests span a diverse range on areas including nonequilibrium statistical mechanics, frustrated materials, and glassy liquids. In all these areas she has taken the approach of understanding complex emergent phenomena through computer simulations and statistical mechanics theory.

In previous work Dr Petersen has developed theory to quantify violations of the second law of thermodynamics, simulated emergent magnetic charge dynamics in frustrated nanomagnet systems and investigated the glass transition in confined liquids. Her current research aims to design a new method to characterise the structure of amorphous materials and relate that structure to material properties measured in computer simulations.

Dr Petersen completed her Bachelor of Philosophy (Chemistry) in 2011 at the Australian National University. She was awarded her PhD in 2016 from the ANU for her work deriving and testing new exact results in nonequilibrium statistical mechanics. Charlotte then moved to Aalto University in Finland to investigate computationally the dynamics of nanomagnets. Following this, she was awarded a Lise Meitner fellowship to study the glass transition in confined and modulated liquids, which she took up at the University of Innsbruck, Austria. In 2020, Charlotte moved to the University of Queensland to work on nonequilibrium statistical mechanics. She is currently investigating the structure of glass from particle vibrations, as part of her DECRA fellowship.