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The University of Southampton
Chemistry

Research project: Kuprov: Highly efficient quantum spin dynamics simulation algorithms

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This is a theoretical project dealing with an old and difficult problem in quantum theory of Magnetic Resonance - that of the exponential scaling of simulation complexity with the number of particles in the system. Exponential scaling means that spin systems with more than about 12 spins are currently computationally intractable - a major limitation, particularly in biomolecular NMR, ESR and DNP spectroscopy.

We have recently found a class of polynomially scaling algorithms that allow accurate simulations to be performed for large numbers of coupled spins. In particular, Optimal Control pulses and sequences can now be designed for large spin systems - this is expected to lead to a significant improvement in sensitivity and selectivity of NMR and (particularly) pulsed ESR experiments.

This project will specifically focus on the simulation of NMR, ESR and DNP experiments in macromolecular systems as well as the development of theoretical frameworks and software. The results will provide basic theoretical and software infrastructure for large-scale spin dynamics simulations and Optimal Control optimization of NMR/ESR pulse sequences. The simulations will inform new experiment design and pulse sequence implementation as well as the interpretation of the resulting data.

For PhD opportunites in this project contact Ilya Kuprov  or iMR.CDT@warwick.ac.uk.

 

The Centre for Doctoral Training in Integrated Magnetic Resonance (IMR) is a collaboration between researchers at the Universities of Warwick, St Andrews, Southampton, Aberdeen and Nottingham.

Related research groups

Computational Systems Chemistry
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