PhD Studentship in Mathematical Sciences - Machine Learning for First-principles Calculation of Physical Properties

University of Nottingham - Mathematical Sciences

Location: University Park

Supervised by Dr Richard Graham (Maths) and Dr Richard Wheatley (Chemistry)

This project will be based at the University of Nottingham in 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.

Summary: 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 programmeMathematics for A Sustainable Society, which provides 4 years of funding.

Eligibility/Entry Requirements: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 available to start from September 2017 and remain open until it is filled. To apply please visit the University Of Nottingham application page:

For any enquiries please email:

This studentship is open until filled. Early application is strongly encouraged.

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Midlands of England