N8HPC/CCP5 New Approaches to Atomistic and Quantum Simulation of Materials

Dr David Quigley from the University of Warwick introduces Robyn.

On Friday 6th of January, a couple of us were at the New Approaches to Atomistic and Quantum Simulation of Materials; N8HPC and CCP5 Network Event in York, UK. This one day event brought together computational chemists, solid state materials scientists and more, from the N8 group of universities, plus guests from further afield.

PhD student, Robyn Ward presented her work on the application of metadynamics to explore the migration pathways of ions in BaTiO3. The novelty of her work helps further the understanding of just how the materials work that are made in our ceramic laboratories.

The 5x5x5 supercell of MALI, quenched from 400K to 50K.
Grey lead iodide octahedra show tilting.
Methylammonium ions show ordering in their
alignment not present at room temperatures

Research fellow, Dr Chris Handley also attended, presenting his recently published work on developing a forcefield for Methylammonium Lead Iodide, again another material that is being synthesised within our experimental laboratories.

The event was a great chance to network with those with whom we can share expertise with, and to talk in person with the developers of particular simulation programs. This is particularly useful as we branch out to running new types of simulations and deepening the synergy between our computational and our experimental materials scientists.

Some particular highlights from other speakers at the event was Dr David Quigley from the University of Warwick (where Chris used to work) presenting his work on simulations of Ice 0, and the work of Prof Gabor Csanyi from the University of Cambridge and his machine learning based simulations for materials.