PDRA  in Crystal Structure Prediction or Optimisation and Combinatorics

THE UNIVERSITY OF LIVERPOOL I Faculty of Science and Engineering I School of Physical Sciences I Departments of Chemistry and Computer Science I Leverhulme Research Centre for Functional Materials Design

Grade 7 : £33,518 – £38,833 pa    

Applications are invited for an ambitious scientist with a strong track record of excellence to work within an interdisciplinary team of researchers as part of the new Centre for Functional Materials Design funded by the Leverhulme Trust – one of only four such centres funded in the UK in this new scheme.

There are two potential research streams available for this position and we are interested in applications in both. The successful applicant’s research skills and experience will contribute to and determine the future and path of the Centre’s Research.

You will have a PhD in Computer Science, Chemistry or Materials Science and excellent, transferable skills evident in the disciplines of complexity, optimisation algorithms or crystal structure prediction. It is important to note that this role has a broad scope and that many skills sets could be relevant rather than recruiting to fill a narrow list of technical requirements. Your application should therefore set out how your skills, experience, career ambition, and capabilities will contribute to the success of the centre at all levels. The post is available until Nov 2020.

The Research Themes of interest are:

Theme 1 - Crystal Structure Prediction

You will develop and implement new methods for inorganic structure prediction. The prediction of crystal structures is a global optimisation problem, in which the global minimum of a multidimensional energy landscape is sought. Current methods use heuristic algorithms such as basin hopping and evolutionary algorithms to search this space. However these generic methods often do not give the most efficient solution for a specific crystal structure prediction problem. We seek to apply more advanced and bespoke global optimisation algorithms to predict inorganic crystal structures with targeted physical properties. Relevant experience in applying crystal structure prediction methods and in using High Performance Computing is highly desirable. The project is focussed on the prediction of real structures of relevance to current experimental research.

 Theme 2 - Optimisation and Combinatorics

 You will use modern computer science methods and algorithms to improve inorganic structure prediction. The prediction of experimentally realisable crystal structures and their physical properties often requires the exploration of an astronomically large number of possible candidate structures. This is a non-convex optimisation problem for which current computational approaches have major limitations. We are seeking a talented Computer Scientist who will help us to develop radical new optimisation solutions to the prediction problem of crystal structures. You must have experience with provable Approximation Algorithms for computationally hard problems, Convex and Non-convex Optimisation, Heuristics such as Local Search, or other algorithmic and optimisation techniques. Knowledge of formal systems and also of combinatorics, such as tiling theory, packing, etc. is also desirable.

You should be able to test the developed methods via guiding the effort in programming benchmarks, and hence some experience with Algorithmic Engineering and also with High Performance Computing is highly desirable.

The formal line manager is Professor Rosseinsky. For technical input, supervision and discussion, you will engage with the Computer Science team (Krysta, Potapov, Spirakis) and colleagues in Chemistry (Dyer, Darling, Claridge, Rosseinsky) as required by the priorities of your theme. You will also engage with other members of the Leverhulme Centre for Functional Materials Design (Director Professor A.I. Cooper FRS), and participate fully in the activities of the Centre.

Apply HERE quoting Job reference 008421