Computational optimisation of materials at St Andrews

Author: Guest blogger
Posted: 22 Jul 2019 | 11:53

EPCC staff supported Dr Rincon Bonilla in his HPC-Europa3 research visit to the University of St Andrews earlier this year. 

My name is Mauricio Rincon Bonilla. I work as a postdoctoral fellow at the Basque Centre for Applied Mathematics in Bilbao, Spain, where I combine advanced sampling methods with physico-chemical insights to investigate ion dynamics in advanced battery materials. With the sponsorship of an HPC-Europa3 grant, I was able to spend seven weeks at the University of St Andrews with my hosts Prof. Tanja van Mourik and Herbert Fruchtl, who have lots of expertise in density functional theory for biological and inorganic materials. 

Given the amount of calculations necessary to characterise the system I was interested in (cubic phase LLZO garnet), I was fortunate to be able to use ARCHER and count on the support from EPCC, particularly from Mario Antonioletti and Catherine Inglis. They made everything run smoothly and on time. I am currently in the (more painful) post-processing stage and expect very interesting results in the coming two months.

My work during the visit was dedicated to the creation of a database of configurations for the Ga/Sc-doped LLZO system, a promising solid electrolyte material for the solid state batteries of the future. With this database, I will create an empirical model that will allow me to simulate this material under many possible conditions and optimise its performance.

I found life in St Andrews peaceful and pleasant, but never dull: there are tons of restaurants, bars, two beaches, hiking opportunities, you name it. It’s a fantastic place to do research and learn a bit more about Scotland and her people.

It looks a bit distant in the map but trust me: it will keep you busy.  I also had the chance to visit Edinburgh a couple of times and enjoy the quaint architecture, the castle, the parks and the hills. If you have time, take a weekend off to go up north to the Highlands, they’re incredible. Also to visit a distillery (or two, or three...). And finally, go out for brunch. Nowhere will you find a more succulent and varied breakfast offer.


Next application deadline: 19 September 2019
Project website:


Mauricio Rincon Bonilla, Basque Centre for Applied Mathematics 




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