Freitag, 12. März 2010

PhD Student position in computational NMR and EPR spectroscopy

PhD Student position in computational NMR and EPR spectroscopy

Topic: "Highly efficient quantum spin dynamics simulation algorithms"

Oxford University is offering a fully funded DPhil studentship in the field of theoretical and computational magnetic resonance spectroscopy under the supervision of Dr Ilya Kuprov at Oxford e-Research Centre.

This is a theoretical project dealing with an old and important problem in magnetic resonance - that of the exponential scaling of simulation complexity with the number of particles in the system. Put simply, exponential scaling means that NMR systems of more than about 10 spins are currently computationally intractable – a major limitation, particularly in biomolecular NMR spectroscopy.

Our published preliminary work indicates that a polynomially scaling algorithm can be obtained (and accurate simulations performed for large numbers of coupled spins) if certain transformations are applied to the quantum state space of the systems in question. Specifically, it appears that large numbers of quantum states can be dropped or treated approximately. In transformed state spaces, spin dynamics simulations scale polynomially.

It is likely that the successful student will make a major contribution to Magnetic Resonance by exploring and developing the (hitherto unavailable) efficient simulation methods for large spin systems.

Our group has long-standing collaborations with Theoretical Chemistry and Biological NMR and EPR groups at the Universities of Durham, Cambridge, London and a number of international research centres. Supercomputer time will be provided by the Oxford Supercomputing Centre.

The studentship is fully funded (at EU fees level - overseas candidates will need supplementary funding) for 4 years from 1st October 2010. The studentship includes a stipend of £13290 per year. The successful candidate will be provided with a workstation built to his/her specification.

Candidates must satisfy the usual Oxford University requirements for studying for a doctorate. In addition, the student should be skilled in theoretical chemistry and magnetic resonance and must have good writing, communication, presentation, and organization skills. Good programming and systems-building skills count as additional qualification, given that, based on the theoretical results of this project, software systems will be built.

Applications should be submitted online by the deadline of 12 March 2010:

For informal enquiries, please email Dr Ilya Kuprov (