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Machine learning for first-principles calculation of physical properties

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  • Full or part time
    Dr R Graham
    Dr R Wheatley
  • Application Deadline
    Applications accepted all year round
  • Funded PhD Project (European/UK Students Only)
    Funded PhD Project (European/UK Students Only)

Project Description

This project will be based at the University of Nottingham at the School of
Mathematical Sciences and the School of Chemistry

The physical properties of all substances are determined by the interactions between the molecules that make up the substance. The energy surface corresponding to these interactions can be calculated from first-principles, in theory allowing physical properties to be derived ab-initio from a molecular simulation; that is by theory alone and without the need for any experiments. Recently we have focussed on applying these techniques to model carbon dioxide properties, such as density and phase separation, for applications in Carbon Capture and Storage. However, there is enormous potential to exploit this approach in a huge range of applications. A significant barrier is the computational cost of calculating the energy surface quickly and repeatedly, as a simulation requires. In collaboration with the School of Chemistry we have recently developed a machine-learning technique that, by using a small number of precomputed ab-initio calculations as training data, can efficiently calculate the entire energy surface. This project will involve extending the approach to more complicated molecules and testing its ability to predict macroscopic physical properties.

We require an enthusiastic graduate with a 1st class degree in Mathematics (or other highly mathematical field such as Physics or Chemistry), preferably at MMath/MSc level, or an equivalent overseas degree (in exceptional circumstances a 2:1 class degree, or equivalent, can be considered).

Apply: This studentship is open now and will be available until it is filled. To apply please visit the University Of Nottingham application page: http://www.nottingham.ac.uk/pgstudy/apply/apply-online.aspx

For any enquiries please email: [email protected]

Funding Notes

UK/EU students - Tuition Fees paid, and full Stipend at the RCUK rate, which is £14,296 per annum for 2016/17. There will also be some support available for you to claim for limited conference attendance. The scholarship length will be 3 or 3.5, depending on the qualifications and training needs of the successful applicant. There is also the option to carry this project with the Leverhulme Doctoral Scholarships programme Mathematics for A Sustainable Society, which provides 4 years of funding.

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