About the project:

Multiscale Molecular Dynamics: a mathematical exploration of coarse-graining

Supervisor: Dr Thomas Hudson, University of Warwick

When applied to molecular dynamics simulations of large numbers of atoms, coarse-graining approaches seek to reduce of the number of degrees of freedom in a material model, thereby reducing computational costs and the environmental impact while maintaining accuracy.

Although such approaches are widely used, there is still much theoretical development needed to assess the accuracy and efficiency of these approaches.

This project therefore seeks to study the mathematical theory behind coarse-graining approaches, providing new understanding of the size and sources of errors committed when they are used. The project will involve both development of mathematical theory in concert with careful numerical experiments.

About HetSys: Harnessing Data, Modelling and Simulation for Real‑World Impact

HetSys (Centre for Doctoral Training in Modelling of Heterogeneous Systems) at the University of Warwick is an innovative, interdisciplinary fully funded PhD programme that brings together science, engineering, and mathematics to tackle some of the most pressing challenges of our time.

• Big Questions, Real Impact – From climate modelling and sustainable energy to advanced materials and biomedical systems, HetSys projects apply cutting‑edge computational and mathematical techniques to problems with global significance.
• Interdisciplinary Training – Students gain expertise across physics, engineering, computer science, and applied mathematics, developing versatile skills that open doors to both academia and industry.
• Collaborative Environment – Work alongside leading researchers and industry partners in a supportive, vibrant community that values curiosity, creativity, and collaboration.
• Future‑Focused Careers – HetSys graduates are equipped with highly sought‑after skills in modelling, simulation, and data science, preparing them for impactful careers in research, technology, and beyond.

If you’re excited by the idea of using advanced modelling and simulation to solve complex, real‑world problems, HetSys offers the perfect environment to push boundaries and make a difference.