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The University of Southampton

Postdoctoral Research Associate - Developing new functionality for extremely parallel simulations with the ONETEP linear-scaling DFT program

Published: 24 May 2011

Fixed term appointment up to 24 months Salary range: £27,428 to £33,734 per annum

Applications are invited for a Postdoctoral Research Associate to work with Dr Chris-Kriton Skylaris on the development of the ONETEP code ( ) for linear-scaling first principles quantum mechanical calculations. Expected outcomes of this project will include enhancing the portability of the code to a variety of new architectures (such as GPUs) and demonstrating high performance and scalability through exemplar calculations on biomolecular and nanostructure systems. Specific developments will focus on isolating the higher-level algorithmic and problem-specific operations from the task of mapping these to available computational resources.

Additionally, depending on the inclinations of the appointee, there will be the opportunity to contribute also to development of new chemical functionality in the code towards current research interests of the group such as for example ab initio molecular dynamics techniques, energy partitioning schemes, optimisation approaches, chemical reaction path searches, Møller-Plesset perturbation theory, and the calculation of polarisabilities via density functional perturbation theory. The project is part of a multi-institution collaboration (Southampon, Imperial College London, Nottingham, Cardiff and Plymouth) and there will be periods during which the appointee will visit the group of Professor Paul Kelly (Software Performance optimization group, Department of Computing, Imperial College London) to work in approaches for abstraction from the implementation of details specific to the electronic structure theory to create a layer from which high-performance code can be automatically generated.

It is expected that these developments will be applicable also to other quantum chemistry packages, and more general particle-based modelling approaches. Mini-conference meetings with the collaborators from all the other institutions will also take place.

Experience in the use and development of scientific codes and in parallel computing using but not limited to the MPI library, is essential. The ability to understand electronic structure theory and the computational details of the ONETEP methodology is highly desirable but not essential. The appointee will join a well-established Research Group in the area of computational chemistry with a keen focus on the development of methods for large-scale quantum mechanical calculations and their applications to biomolecular and nanoscience problems. He/She will also be a member of the Computational Systems Chemistry section and will contribute to ONETEP community activities such as the developers’ meetings and summer schools which we co-organise with our collaborators in Cambridge and Imperial College London.

This post is suitable for computer scientists with a strong interest in physical science or quantum chemists and physicists with a strong background in code development and computer science. Potential applicants should contact Dr Chris-Kriton Skylaris ( ) for additional information. The post is available from 1st October 2011 with appointment in the first instance for one year that can be extended for periods up to 24 months in total. Applications should include a cover letter and a curriculum vitae.

The candidates should also arrange for two letters of recommendation to be sent directly by their referees to:

Dr Chris-Kriton Skylaris
University of Southampton
Highfield Southampton
SO17 1BJ
United Kingdom

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