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Analysis of energy landscapes of molecular crystal structures employing combinatorial andtopological methodologies. (Reference: Goulermas LRC121)


Project Description

This is an opportunity for an exciting cross-disciplinary project at the interface between computer science, mathematics and materials chemistry. The work will involve the development of novel combinatorial and topological modelling and optimisation algorithms for applications in chemistry. The models will be used to study crystal structure energy landscapes whose understanding requires an efficient search by combinatorial optimisation algorithms; the results of these calculations will be used to guide the discovery of new, functional materials. These models will also be generically applicable to problems, such as modelling data knowledge and large-scale data visualisation, object ordering and graph matching. The supervisory team has a strong track record in the defining ingredients of the underlying work and will closely contribute to the originality of the research. Publications in top-tier theoretical and application-oriented venues will be expected. The candidate should have at least a 2.1 BSc in Computer Science, Mathematics or related discipline, be proficient with linear algebra and calculus, knowledgeable in discrete and continuous optimisation methods, and also competent in scientific computer programming (Matlab, R, Python, or C++).

Qualifications: Candidates should have BSc (preferably with an MSc) in: Mathematics, Computer Science, Physics or Engineering with at least a 2.1 from a reputable institution.

Please apply by completing the online postgraduate research application form here:https://www.liverpool.ac.uk/study/postgraduate-taught/applying/online/
Please ensure you quote the following reference on your application: Analysis of energy landscapes of molecular crystal structures employing combinatorial and topological methodologies. (Reference: Goulermas LRC121

Funding Notes

This funded studentship is primarily available to students resident in the UK/EU, where we will cover the full tuition fees and a maintenance grant. Although Non-EU nationals are not eligible for this fully funded studentship, applications to these opportunities from non-EU candidates will be considered providing you have your own funding to cover all the additional associated costs.

Please note that this is a PhD Graduate Teaching Assistantships (GTA) and as such will have teaching commitments and contractual obligations to teaching associated with it.

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