Multiscale Molecular Dynamics: a mathematical exploration of coarse-graining
This is a fully-funded 4-year PhD position based in the HetSys Centre for Doctoral Training at the University of Warwick.
Project outline
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.
Supervisors
Primary: Dr Thomas Hudson (Maths)
Dr Peter Brommer (Engineering)
Project Partner: University of North Carolina, Charlotte USA
Various machine-learning methods to fit coarse-grained (CG) models have been developed over the last couple of decades, but the mathematical theory supporting these approaches is currently limited in many cases. Issues requiring attention include the need i) to assess the efficiency of fitting processes to understand trade-offs made; ii) to better understand the accuracy of CG models on dynamical (two- or more time-point) statistical properties of the system; and iii) to understand the transferability of CG force fields as macroscopic thermodynamic variables vary.
This project will initially focus on issues i) and ii). Through careful numerical experiments on a simple model and the development of accompanying mathematical theory, you will obtain understanding of the uncertainties inherent in CG model fitting. These will then be benchmarked on a realistic molecular system, enabling a deeper understanding of how best to fit CG models to make them as reliable as possible.
Expected outcomes of this project will include research papers which document novel methodologies developed and the error analysis when new approaches are tested on benchmark examples, and contribution to a planned software package being developed with international partners at the University of North Carolina, Charlotte, to assess and handle coarse-graining approaches.
In the latter stages of the project, we will aim to find applications of any methods developed through collaboration with other groups working directly with CG simulation.
This project will involve the development of mathematical problem-solving skills and careful testing of hypotheses through robust numerical experiments. HetSys training will set you on a path to ensuring that the code developed is robust, well-documented and the results can be generated in a reproducible fashion. You will also become proficient in atomistic and coarse-grained simulation techniques and efficiently usage of high-performance computing platforms. All of these analytical skills are widely sought after in a range of technical careers.
These skills position you for careers in AI research, computational materials science, national laboratories, tech industry or academic research. The HetSys training provides a foundation for these skills through dedicated courses and cohort activities.
We require at least a II(i) honours degree at BSc or an integrated masters degree (e.g. MPhys, MChem, MSci, MEng etc.) in a physical sciences, mathematics or engineering discipline. We do not accept applications from existing PhD holders.
If you are an overseas candidate please check here that you hold the equivalent grades before applying.
For postgraduate study in HetSys, the term “overseas” or “international” student refers to anyone who does not qualify for UK home fee status. This includes applicants from the European Union (EU), European Economic Area (EEA), and Switzerland, unless they hold settled or pre-settled status under the UK’s EU Settlement Scheme.
If you are a European applicant without UK residency or immigration status that qualifies you for home fees, you will be classified as an overseas student.