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Postdoctoral Research Fellow in developing linea ... (No replies)

2 years ago
Skylaris 2 years ago

Postdoctoral Research Associate position in linear-scaling electronic structure method development for the multi-scale modelling of batteries

The University of Southampton, a leading Russell Group University located on the south coast of the UK, invites applications to fill one postdoctoral Research Associate position in the area of developing methods coupling linear-scaling electronic structure with coarser models for the multi-scale modelling of batteries. 

This project is part of the large interdisciplinary Multi-Scale Modelling consortium on batteries within the new Faraday Institution ( ) with strong links to continuum modelling work, and to experimental structural and electrochemical studies. It will be based in the Skylaris research group (Chemistry) to work on linear-scaling first principles quantum mechanical methods with the ONETEP code. The project will be on the development of theory and code for hybrid methods coupling quantum mechanics to coarser levels of description, from atomistic to continuum, for new multiscale capabilities that will underpin simulations from atoms to entire battery stacks. This will also involve collaboration with other consortium members in Southampton and other institutions to test and deploy the new methods so they can be used in exemplar large-scale simulations of battery electrode materials and interfaces to study processes such as transport and intercalation of ions, degradation mechanisms and solvent effects. 

Candidates should have a PhD in computational chemistry or condensed matter theory and demonstrated research excellence through publications in the development and application of DFT, classical mechanics and solvent models for simulations of materials, surfaces and molecules. They should also have excellent team-working and communication skills, enjoy a challenge and thrive in a fast-paced and dynamic environment. A commitment to work together with colleagues in other fields and institutes and with industrial collaborators is a pre-requisite.

Potential applicants are advised to contact Prof Chris-Kriton Skylaris  ([email protected]) for more details.


The position is tenable as soon as possible, initially for 18 months, with opportunity to extend to up to three years.

Application procedure:

You should submit your completed online application form at The application deadline is 27 April 2018. If you need any assistance, please call Matt Saxby (Recruitment Team) on +44 (0) 23 8059 3462. Please quote reference 996118EB on all correspondence.

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Ab initio (from electronic structure) calculation of complex processes in materials