Theory & Modelling Group 

Our research group is driven by the pursuit of creating precise mathematical models that accurately reflect the complexities of the real world. By engaging in various research endeavors, we explore new frontiers and push the boundaries of what is possible. To ensure the success of our efforts, we collaborate with experimental groups, bringing together diverse perspectives and expertise. Our interdisciplinary approach allows us to focus on theoretical and computational components, while our colleagues in the experimental teams handle the practical and experimental tasks. This seamless integration of different areas of proficiency has proven to be an invaluable asset, enabling us to tackle the most intricate issues with confidence and determination.

We are currently working in four main research themes, namely:

• Machine learning for computational materials design, 

• The development and applications of new methods for large-scale atomistic calculations, 

• Understanding and modeling of non-locality in dynamical systems with an emphasis on time-delay systems

• Multi-objective multi-scale inverse computational systems and devices design, 

The aim of the first theme is to exploit the rich materials databases to develop highly accurate – yet interpretable – empirical physics-guided machine learning models to accelerate materials discovery, properties’ estimation, and development. As for the second theme, the objective is to enable highly accurate atomistic calculations of electronic systems with at least multi-million atoms. This involves applying machine learning to have a better understanding and solutions for long-standing problems in first principle calculations. The third theme is to have a better physical understanding and modeling of interactions, nonlocality, retardation, and instantaneity, and to provide better mathematical descriptions and modeling of some physical phenomena based on the recent developments in atto-second field, which conclusively show that a lot of physical processes, thought to be instantaneous, are not so. Finally, the aim of the fourth theme is to develop and apply a robust multi-scale framework to concurrently and computationally design materials and devices for a wide range of applications. The modeling involves deploying and solving coupled state-dependent delay and fractional differential equations. The four themes cover different fields and research levels. The below figure summarizes the ongoing activities and near future plans.