Applications are invited for a Postdoctoral Research Associate to work on development of the ONETEP code (www.onetep.org) for linear-scaling first-principles quantum-mechanical calculations. Specific developments will include, but are not restricted to, designing and coding an engine for performing four-centre two-electron integrals with non-orthogonal generalised Wannier functions, non-local exchange-correlation functionals including hybrid functional and approaches for Van der Waals interactions, schemes for biomolecular simulations and perturbation theory based techniques for including electronic correlation and other effects. These and other developments will be used in biomolecular simulations. The project is part of a multi-institution collaboration with the groups of Dr Arash Mostofi and Dr Peter Haynes at Imperial College London and Prof. Mike Payne at the University of Cambridge. There will be periods during which the appointee will visit these groups to work with them at their institutions.
Experience in the use and development of electronic structure programs, ideally with Fortran 90 and in parallel computing using the MPI library, is essential. The ability to understand the computational details of the ONETEP methodology is also essential, and a strong background in condensed matter physics or chemistry and electronic structure theory or quantum chemistry is highly desirable. The ONETEP code has been developed from the beginning as a code for parallel computers with particular attention to portability, modularity and robustness. Therefore high-quality software engineering will be paramount for this project and you will be expected to adhere to the code development rules and quality assurance procedures set by the ONETEP developers’ group.
This is a fixed-term appointment for 12 months, with possible renewal for up to thirty-six months thereafter; the proposed start date is t October 2009 or as soon as possible thereafter. You should contact Dr Chris-Kriton Skylaris in the first instance (email@example.com) for additional information before submitting their formal applications (tel: 023 8059 9381) - School of Chemistry, University of Southampton.
Your completed application should include (i) a covering letter, (ii) your Curriculum Vitae, which will be promted by our online application process, (iii) you should also arrange for two letters of recommendation to be sent directly by their referees to:
Dr Chris-Kriton Skylaris
School of Chemistry
University of Southampton
For more information on this position or to apply online please visit www.jobs.soton.ac.uk. Alternatively please call 023 8059 2750.
The closing date for this position is 29 May 2009 at 12.00 noon.
Please quote reference number 3371-09-E on all correspondence.