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Project title: Accelerating energy landscape exploration through optimisation, approximation and parallelisation
Supervisors: Professor Igor Potapov, Professor Paul Spirakis, Dr. Matthew Dyer
The PhD project will be focused on developing new algorithmic approaches (approximation / optimisation / parallelisation) for efficient exploration of discrete structures and motivated by challenging questions in crystal structure prediction. We advise early application as the position will be filled as soon as a suitable candidate is found.
https://www.liverpool.ac.uk/study/postgraduate-research/studentships/energy-landscape-exploration/
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Description
Many heuristic methods (random walks, probabilistic selection, genetic algorithms) for energy landscape exploration in Crystal Structure Prediction (CSP) [1] are very important material discovery tools [2]. However, the future of CSP lies in efficient search methods with an explainable outcome and a mathematical guarantee [1,3].
The proposed project will bring new algorithmic approaches and focus on:
- Improving performance guarantee of heuristic methods
- Design of new unbiased search methods
- Development and implementation of parallel algorithms to speed up the exploration.
The first direction is to automatise the selection of the permutation rules and their order of application in the form of structural and probabilistic strategies by evaluating the coverage of the configuration space of crystal structures. The second direction is to replace heuristic methods with combinatorial and geometric exploration strategies for the best composition and unit cell size. The final direction is to explore new ideas for the implementation of theoretical results within Quantum Computing and High-Performance Computing frameworks.
Applicants are advised to apply as soon as possible with applications considered when received and no later than 30/06/2024. We advise early application as the position will be filled as soon as a suitable candidate is found.
[1] Nature 619, (2023) https://www.nature.com/articles/s41586-023-06071-y
[2] Digital Discovery (2023) https://pubs.rsc.org/en/content/articlelanding/2023/dd/d3dd00063j
[3] MFCS (2022) https://drops.dagstuhl.de/entities/document/10.4230/LIPIcs.MFCS.2022.8
Who to contact: Professor Igor Potapov, Email: [email protected]
Funding information:
The EPSRC funded Studentship will cover full tuition fees of £4,786 per year and pay a maintenance grant for 4 years, starting at the UKRI minimum of £19,237 pa. for 2024-2025. The Studentship also comes with access to additional funding in the form of a research training support grant which is available to fund conference attendance, fieldwork, internships etc.
EPSRC Studentships are available to any prospective student wishing to apply including international students. Up to 30% of our cohort can comprise of international students and they will not be charged the fee difference between UK and international rate.