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Research Assistant/Associate (Fixed Term) - Algorithms to navigate material structure space

University of Cambridge, Department of Materials Sciences & Metallurgy, United Kingdom and Tohoku University, Advanced Institute for Materials Research (AIMR), Japan

Professor Chris Pickard ( and Professor Kazuto Akagi (

Algorithms to navigate material structure space

A post-doctoral fellowship is offered to take part in a project to explore the development of novel algorithms to manage and extract meaning from large quantities of computational materials data. As computational materials discovery moves beyond the consideration of existing materials data to a broad search of configurational space, the quantity of data generated is overwhelming. Structure prediction techniques (such as Ab Initio Random Structure Searching - Pickard and Needs, JPCM, 23 (5), 053201, 2011) produce tens of million local minima. Each of these local minima requires a full, first principles, structural optimisation, and the consideration of several hundred configurations. There is already a need to manage and explore billions of structures.

Profs Akagi and Pickard have explored the application of persistent homology (Hiraoka et al.,PNAS, 113, 7035-7040, 2016) and complex network theory (Ahnert, Grant and Pickard, npj Computational Materials, 2017) to the analysis of materials structure data. It is expected the project will critically examine these approaches, propose and develop alternative algorithms.

The role consists in the following duties: - to develop, implement, and critically assess novel algorithms to manage and extract meaning from large quantities of materials structure data - to apply these novel algorithms to challenging materials problems - to analyse and appropriately manage and disseminate generated data - to promptly write up results for publication - to visit and host visitors to/from Tohoku University as required, and to prepare joint workshops.

This post is suitable for a candidate who has or is about to obtain a PhD in the computational aspects of Condensed Matter Physics, Materials Science or Chemistry, with a strong mathematical background.

This is a joint project between the Materials Theory Group, Department of Materials Science and Metallurgy, University of Cambridge, and the Advanced Institute for Materials Research (AIMR), Tohoku University. The project is central to the AIMR's mission to integrate mathematics and the materials sciences, and while the position will be based at the University of Cambridge, the candidate will be expected to play an active role in the development and promotion of the AIMR-Cambridge partnership. Example activities include the preparation of joint workshops, and extended research visits to Tohoku University.

Fixed-term: The funds for this post are available for 3 years in the first instance, subject to probation.

Starting date: position available immediately.

To apply online for this vacancy, please click on the 'Apply' button below. This will route you to the University's Web Recruitment System, where you will need to register an account (if you have not already) and log in before completing the online application form.

Informal and general inquiries should be sent to Astrid Poncin at

Please quote reference LJ15801 on your application and in any correspondence about this vacancy.

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