Postdoctoral position on the development of new methods within the ONETEP linear-scaling electronic structure code

University of Southampton

Deadline 12 March 2019

The University of Southampton, a leading Russel 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 within linear-scaling electronic structure for the multi-scale modelling of batteries.

This project is part of the large interdisciplinary Multi-Scale Modelling consortium on batteries within the 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 within the ONETEP code. The project will involve the development of theory and code for models describing the electrolyte-containing solvent and its interaction with electrode interfaces at increasing levels of sophistication. Subsequent developments may include advanced methods for treating electron-ion transport through different electrode materials. These models will be used to perform simulations to provide data for 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 position will 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. 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. The position is available immediately until the end of March 2021.

Potential applicants are advised to contact Prof Chris-Kriton Skylaris  ( for more details.

Application procedure:

You should submit your completed online application form at


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