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New Methods of Geometry Relaxation in Computational Chemistry and Materials Science

Project Description

This position will remain open until a suitable candidate has been found.

This PhD position is funded by the Leverhulme Centre for Functional Materials Design that has been recently launched at the University of Liverpool. This centre is one of only 4 such centres funded in the UK and brings together world leading expertise in materials chemistry and physics 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.

Geometry relaxation, in which local optimisation is performed to find the closest equilibrium structure to a starting structure, is ubiquitous in computational chemistry and materials science. Currently geometry relaxation is performed using well established, but relatively old algorithms to perform this local optimisation procedure (e.g. conjugate gradient and quasi-Newton methods). The research within this new PhD project on “New Methods of Geometry Relaxation in Computational Chemistry and Materials Science” will focus on the application and development of novel and improved local optimisation algorithms from the field Theoretical Computer Science to this problem. These will be used to speed up geometry relaxation in atomistic simulations, with a potential to have a major international impact in the field.
The successful candidate will become members of the Leverhulme Centre for Functional Materials Design (, based in the state of the art Materials Innovation Factory ( They will be part of a large interdisciplinary team of researchers working at the forefront of chemistry, physics and computer science to accelerate the design and discovery of new functional materials.

Qualifications: Qualifications: We welcome talented and highly motivated candidates with good first degree (BSc or MSc) in the physical sciences or engineering. A programming experience and/or previous research experience in atomistic modelling or computational chemistry would be a distinct advantage though it is not essential.

Please ensure you quote the following reference on your application: “New Methods of Geometry Relaxation in Computational Chemistry and Materials Science” (Reference: LRC CHEM1908)

Informal enquiries should be addressed to Dr Matthew Dyer -

Funding Notes

The award is primarily available to students resident in the UK/EU and will pay full tuition fees and a maintenance grant for 3.5years (£14,777 pa in 2018/19). Non-EU nationals are not eligible for this position and applications from non-EU candidates will not be considered unless you have your own funding.

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