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About the project:
Fast and Flexible Nested Sampling via Collective Move Dynamics for Molecular Systems
Supervisor: Dr Livia Bartók-Pártay, University of Warwick
Organic matter encompasses a range of length scales from small molecular units to long chained polymers, with even simple substances such as nitrogen or methane exhibiting complex phase behaviour.
Methods to map this behaviour are well established, but are sufficiently laborious that making predictions for all but the simplest organic molecules is intractable. This project focuses on nested sampling (NS), a novel ‘one shot’ sampling method which can reveal previously unknown phase equilibria.
In this project we will extend NS to incorporate collective Monte Carlo (MC) moves designed for flexible molecules, extending the applicability of the technique to complex organic substances.
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.
