The Advanced spectroscopy developments in CASTEP , University of Oxford, UK developers group are seeking to fill 3 Postdoc and research positions, initially for 2 years, but with a possibility of extension, for computational scientists/scientific software developers. The successful candidates will work within internationally recognised teams of scientists in STFC, Oxford and Durham to implement and apply advanced vibrational, spectroscopic and magnetic properties in the atomistic materials modelling code, CASTEP.


Development of software within the CASTEP electronic structure code to generate new scientific output, is required. Specifically, the successful candidates will develop spectroscopic methods relying on first-principles electronic structure techniques based on density functional perturbation theory and non-local exchange-correlation functionals. This will be done within the context of high quality code design techniques, expert implementation within a high performance computing environment and collaboration within an expert group with a proven track record.

A summary of objectives that the PDRAs must fulfill:
  • Development software which describes accurately non-collinear magnetic properties (Oxford PDRA)
  • Development of software to calculate spin-orbit coupling (Oxford PDRA)
  • Exemplar calculations of 1-2 on topological insulators and nanomagnetic materials (Oxford PDRA)
  • Development of software for fast, efficient evaluation of non-local electron exchange methods based on Wannier functions (Durham PDRA)
  • Development of easy-to-use, accurate software to evaluate electronic structure within the G0W0 formalism (Durham PDRA)
  • Exemplar, state of the art calculations to demonstrate 4-5 on large-scale structural defects in high dielectric constant oxides (Durham PDRA)
  • Development of second-order density-matrix functional perturbation theory to compute non-resonant Raman spectra and nonlinear optical coefficients applied to large-scale calculations (R.A.L. PDRA)
  • Exemplar calculations of 7 on pharmaceuticals, functional materials and light emitting polymers (R.A.L. PDRA)
  • Work collaboratively with in PDRA/supervisory team (All PRDAs)
  • Essential Requirements of Applicants
Candidates should have a PhD degree in computational science, theoretical physics, chemistry, materials science or a related discipline. A strong background in software development and/or in the development of electronic structure methods based on plane-waves and pseudo potentials is also essential.

Contact Details

1 post at STFC Rutherford Appleton Laboratory, Computational Science and Engineering Department with Dr Keith Refson
1 post at Oxford University, Department of Materials with Dr Jonathan Yates
1 post at Durham University, Department of Physics with Prof Stewart Clark

Application Procedure

Further details about the Postdoc position and application can be found on the CASTEP website.

Note, application deadline to the PostDoc Research Position in Advanced spectroscopy developments, University of Oxford, UK is 12 August, 2011.

Please mention on your application while applying for this scholarship.

© 2011 Research Grants.

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