PhD Studentship: Fast and Flexible Nested Sampling via Collective Move Dynamics for Molecular Systems

University of Warwick - Centre for Doctoral Training in the Modelling of Heterogeneous Materials (HetSys), School of Engineering

Qualification Type:	PhD
Location:	Coventry, University of Warwick
Funding for:	UK Students
Funding amount:	Awards for UK applicants cover full University fees, give a research training budget and a tax-free stipend to cover living costs (standard UKRI rate £21,805 in 26/27 - equivalent to national living wage)
Hours:	Full Time

Placed On: 6th February 2026

Closes: 28th August 2026

Reference: HP-2026-010

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.