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PhD Studentship – New methods for simulations of complex actinide materials based on relativistic linear-scaling quantum mechanics

School of Chemistry

Location:  Highfield Campus
Closing Date:  Sunday 01 September 2019
Reference:  1114319EB

PhD Supervisor: Professor Chris-Kriton Skylaris      co supervisor: Graeme Day

PhD Description:  The computational simulation of chemical reactions in materials requires an accurate and explicit description of their electrons. This can be achieved by quantum mechanical calculations from first principles, with Density Functional Theory (DFT). DFT calculations have typically been limited to tens of atoms due to the high computational effort. Recent developments of “linear-scaling” reformulations of DFT, allow calculations with thousands of atoms. However, DFT is no longer chemically accurate when applied to materials containing heavy f-block elements such as actinides. The reason for this failure is that relativistic corrections are needed to provide an accurate description of the electronic structure as relativistic effects influence the geometries and chemistry of these compounds. Various levels of such relativistic corrections have been implemented in conventional DFT programs but much less is available within linear-scaling DFT formulations which limits their applicability for complex actinide-containing materials.

The goal of this PhD project is to address this challenge by developing and validating within the ONETEP linear-scaling DFT program ( the capabilities that are required for accurate large-scale DFT calculations on actinide compounds. This will involve the implementation of a hierarchy of relativistic methods of increasing sophistication, which will need to be reformulated and expressed within the localised non-orthogonal orbital framework on which the ONETEP method is based. The developed methodologies will be validated against experimental and computational data – provided by the industry partners. Many of these developments will be novel in the area of DFT codes for large-scale calculations and therefore this project represents a great opportunity to make an impact in the field of electronic structure theory method development.

This project will be carried out in the group of Professor Chris-Kriton Skylaris at the University of Southampton and will include placements and cos-supervision by the industrial partner. If you wish to discuss any details of the project informally, please contact Professor Chris-Kriton Skylaris, Email: , Tel: +44 (0) 2380 59 9381.

The project is funded for 3.5 years and welcomes applicants from the UK who have or expect to obtain at least an upper second class degree in  Chemistry, Physics, Materials Science or allied subjects/relevant disciplines. Experience with method development for first principles quantum mechanics calculations would be desirable but not essential. Funding will cover fees and a stipend at current research council rates per annum (predicted 201920 rates are £15,009).

Due to funding restrictions this position is only open to UK students students who meet the RCUK eligibility criteria

Applications for a PhD in Chemistry should be submitted online at

Please ensure you select the academic session 2019-20 when making your application in the academic year field and click on the Research radio button.  Enter Chemistry in the search text field 

Please place Skylaris/Actinides-ONETEP in the field for proposed supervisor/project

General enquiries should be made  Any queries on the application process should be made to

Applications will be considered in the order that they are received, and the position will be considered filled when a suitable candidate has been identified

The closing date for this job opportunity has now passed, and applications are no longer being accepted for this position

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