Monday, 27 2022 12:00

In-person event – venue MSG-024/25, Bernal Institute.
On-line via MS Teams

Machine-learning-driven Advances in Modelling Amorphous Materials

ABSTRACT
Understanding the links between structures and properties of materials is an important research challenge.  Molecular-dynamics simulations based on density-functional theory (DFT) have played important roles in this
but are typically limited to system sizes of a few hundred atoms. Machine learning (ML) based interatomic potential models are a rapidly emerging approach that aims to overcome this limitation: being “trained” on a
suitably chosen set of DFT reference data, they achieve close-to-DFT accuracy whilst giving access to substantially larger system sizes.

In this presentation, some recent advances in the modelling and understanding of materials that have been enabled by ML-driven molecular dynamics will be showcased. Professor Deringer will argue that ML potentials
are particularly useful for studies of structurally complex inorganic solids, for example, of non-crystalline (amorphous) phases. His ML-driven studies range from the structural characterisation of amorphous elements at
ambient and high pressure [1,2] to the computational modelling of materials for practical applications – for example, of carbon materials for lithium- and sodium-battery anodes. Professor Deringer will also discuss
perspectives for combining these emerging simulation tools with electronic-structure computations and experimental approaches, together enabling new insight into functional materials.

[1] V. L. Deringer, N. Bernstein, G. Csányi, C. Ben Mahmoud, M. Ceriotti, M. Wilson, D. A. Drabold, S. R. Elliott,
Nature 2021, 589, 59.
[2] Y. Zhou, W. Kirkpatrick, V. L. Deringer, Adv. Mater. 2022, 34, 2107515

ABOUT THE PRESENTERS

Volker Deringer is Associate Professor of Theoretical and Computational Inorganic Chemistry at the University of Oxford. He obtained his doctorate from RWTH Aachen University under guidance of Richard Dronskowski (2014) and then moved to the University of Cambridge, initially as a fellow of the Humboldt Foundation (2015-2017), then as a Leverhulme Early Career Fellow. In 2019, he joined the faculty at Oxford. His research explores the connections between structure, bonding, and properties in inorganic functional materials. His work has been recognised by an EPSRC New Investigator Award, the recent award of an ERC Starting Grant, and the RSC
Harrison-Meldola Memorial Prize.

For further information, please contact: matthias.vandichel@ul.ie