Fellow Detail

I am a Computational Science Specialist at Imperial College London, which involves a mix of research, teaching and technical support to a research group of around ten PIs spanning the Physics and Materials departments. My interests include van der Waals forces (which allow geckos to walk on walls!), applying quantum information measures to understanding chemical bonding and catalysis via hot electrons. I also help researchers within our group with their software development (including best practices), code optimisation, algorithmic improvements and data analysis.

My current research focuses on developing and applying novel methodologies in computational chemistry. Given the trend of processors to have increasing numbers of cores rather than individual cores becoming faster, I believe we should pursue algorithms which are better suited to highly parallel machines. such as Monte Carlo methods. I lead the development of the HANDE (http://www.hande.org.uk), which is a program (with aims to be a 'drop-in' library) of stochastic algorithms for quantum chemistry methods such as full configuration interaction quantum Monte Carlo (FCIQMC). We hope to release it under an open-source license in the near future.

More broadly, I am interested in how we can do computational science better. What can we learn from the open source community? Through better education, can we produce more efficient programs, reducing the time and energy cost of simulations? Through better education and a suitable reward structure, can we encourage sustainable software development, allowing other researchers to stand upon our shoulders?