PhD Studentship: Fast and Flexible Nested Sampling via Collective Move Dynamics for Molecular Systems
University of Warwick
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 intra...
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 intra...
Opportunity details
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, c...
Eligibility
Interdisciplinary Training – Students gain expertise across physics, engineering, computer science, and applied mathematics, developing versatile skills that open doors to both academia and industry. 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.
Requirements
Interdisciplinary Training – Students gain expertise across physics, engineering, computer science, and applied mathematics, developing versatile skills that open doors to both academia and industry. 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.
Funding and benefits
Funding eligibility: 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).
How to apply
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.
Open the official application information
Verify the deadline and final conditions on the official provider page before submitting an application.
Benefits
Funding eligibility: 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).
Eligibility summary
Interdisciplinary Training – Students gain expertise across physics, engineering, computer science, and applied mathematics, developing versatile skills that open doors to both academia and industry. 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.
Requirements
Interdisciplinary Training – Students gain expertise across physics, engineering, computer science, and applied mathematics, developing versatile skills that open doors to both academia and industry. 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.
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