PhD Studentship: Application of Linear-Scaling Quantum Mechanics Methods to Hydrogen Transport Through Complex Materials

Supervisory Team: Chris-Kriton Skylaris (80%) Jeremy Frey (20%) 

Project Description: 

The computational simulation of chemical reactions in materials requires an accurate, explicit description of their electrons. This can be achieved by quantum mechanical calculations from first principles, in particular with Density Functional Theory (DFT) which achieves a good balance between accuracy and computational efficiency. DFT calculations are typically limited to tens of atoms due to the steep increase of the computational effort with the number of atoms. Recent developments have led to “linear-scaling” reformulations of DFT which allow calculations with thousands of atoms which can be ideal in cases of complex systems requiring more realistic models. Amongst these, the ONETEP program (onetep.org) is a leading linear-scaling DFT approach because it retains the full accuracy of conventional cubic-scaling DFT calculations.  The aim of this PhD is to develop and demonstrate capabilities to explore hydrogen diffusion mechanisms and paths in actinide materials. The accurate computation of diffusion at the DFT level will provide major new insights into the processes that happen during operation and storage. This will involve also collaboration with an industrial partner (AWE), subject to contract agreement, who will provide guidance on the most relevant materials. As a further target, investigation of surface adsorption of hydrogen will be carried out to understand how hydrogen enters the bulk to diffuse and how this process is affected by surface termination and conditions such as pressure and temperature, or even presence of solvents. An important technical advantage that ONETEP will provide here is that we will be able to simulate models with several thousand atoms achieving structures and concentrations of defects that are closer to reality than with smaller models with conventional DFT. Extensive access to supercomputing resources will be provided for these simulations via local and national facilities.

This is a prestigious fully-funded 4-year PhD studentship open only to UK applicants. For enquiries, please contact Professor Skylaris (c.skylaris@soton.ac.uk). This project is suitable for applicants with a high level degree in Physics, Chemistry or Materials Science, ideally with some prior experience in quantum chemistry or solid state electronic structure calculations. Applications should also include two reference letters: these should not be submitted by the applicant but should be sent directly by the referees to Professor Skylaris.

If you wish to discuss any details of the project informally, please contact Professor Chris-Kriton Skylaris, Email: c.skylaris@soton.ac.uk 

Entry Requirements

A very good undergraduate degree (at least a UK 2:1 honours degree, or its international equivalent). 

Closing Date: 31 August 2024. Applications will be considered in the order that they are received, the position will be considered filled when a suitable candidate has been identified. 

Funding: This is a prestigious fully-funded 4-year PhD studentship open only to UK applicants. 

How To Apply

Apply online: HERE Select programme type (Research), 2024/25, Faculty of Engineering and Physical Sciences, next page select “PhD Chemistry (Full time)”. In Section 2 of the application form you should insert the name of the supervisor Chris-Kriton Skylaris 

Applications should include:

Research Proposal

Curriculum Vitae

Two reference letters

Degree Transcripts/Certificates to date 

For further information please contact: feps-pgr-apply@soton.ac.uk

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