[DMANET] PhD studentship: Algorithmic techniques for energy landscape exploration of crystal structures

Dear Colleagues,

Please find details about the fully funded PhD studentship at the University of Liverpool, UK.

PhD project: Algorithmic techniques for energy landscape exploration of crystal structures
Department of Computer Science, University of Liverpool, UK.

Deadline for applications: 30 April 2021
Provisional starting date: 1 October 2021
Studentship: Full tuition fees and a maintenance grant for 3.5 years (15,609 pound tax free for 2021/2022).
https://www.liverpool.ac.uk/study/postgraduate-research/studentships/crystal-structures/

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Deadline: 30 April 2021, but the applicants are encouraged to contact PhD supervisors
Prof. Paul Spirakis (spirakis@liverpool.ac.uk) and Prof. Igor Potapov (potapov@liverpool.ac.uk)
in advance to confirm their intention to apply.
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Topics of interest related to the project include (but are not limited to):
- Theoretical Computer Science (e.g. Algorithms, Computational Models, Computational Complexity),
- Discrete Mathematics (e.g. Combinatorics on Graphs/Words, Computational Geometry)

About the Project:
The research questions that we are going to consider within the current PhD project
"Algorithmic techniques for energy landscape exploration of crystal structures" will be
related to several areas of Theoretical Computer Science (e.g. Algorithms, Computational
Models, Computational Complexity), Discrete Mathematics (e.g. Combinatorics on Graphs/Words,
Computational Geometry) and motivated by challenging problems in Computational Chemistry
(e.g. Crystal Structure Prediction). The prediction of crystal structures with lowest potential energy,
and therefore most stable, configuration of the atoms is still a largely unresolved challenging
computational problem. The main complexity comes from combinatorial explosion in the number
of possibilities and from the unpredictable nature of non-convex energy landscape. Previously,
energy landscapes of crystal structures have been explored with various heuristic techniques.
Their main weakness was a lack of mathematical guarantee on the search results in respect
to the quality, consistency. completeness and efficiency.

In this project we propose to develop new algorithmic techniques addressing the above challenges
as well to study related fundamental theoretical computer science questions in the area of
algorithms and discrete mathematics. There are several approaches that can be studied
with this project. For example, finding diverse and uniformly spaced representative samples
of crystal structures or their mathematical abstractions can lead to development of new
approximation techniques. On the other hand, clustering the space based on various other
objectives can be used for more systematic space exploration or more intelligent decision-making
procedures to discard large uninteresting parts in configuration space. Avoiding computationally
demanding parts of the existing algorithms by replacing them with more efficient procedures
based on the state-of-the-art computer science techniques is another exciting alternative.

The PhD position is funded by the Leverhulme Centre for Functional Materials Design at
the University of Liverpool via the Leverhulme Trust. The centre aims to bring together
chemical knowledge with state-of-the-art computer science and automated technologies
to develop a new approach to revolutionise the design of functional materials at the atomic scale.

Applications are welcomed from students with a 2:1 or higher degree or equivalent in Computer Science,
Mathematics or closely related discipline. A programming experience and/or previous research
experience would be a distinct advantage though it not essential.

To apply for this opportunity please visit: https://www.liverpool.ac.uk/study/postgraduate-research/how-to-apply/
Please quote reference CCPR013 when completing the funding section of your online application form.

For any enquiries please contact Prof. Igor Potapov (potapov@liverpool.ac.uk) and Prof. Paul Spirakis (spirakis@liverpool.ac.uk).

Funding Notes:
The award is primarily available to UK students and will pay full tuition fees and a maintenance
grant for 42 months (15,609 pound for 2021/2022). EU and non-EU students are eligible to apply
but would need to have their own funding to cover the difference between the UK and
international tuition fees. Please refer to our Fees and Funding webpage View Website.
EU students starting before 1st October 2021 may be eligible for the reduced UK fee rate.
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