In this video from the PASC16 conference, Chris J. Pickard from University of Cambridge presents: Random Explorations of Material Structure Space.
“The use of stochastic optimisation strategies for first principles structure prediction is now well established. There are many examples of these techniques making genuine discoveries. Ab Initio Random Structure Searching (AIRSS), in which initial starting structures are randomly generated and relaxed repeatedly, is extremely simple, reliable and suited to high throughput computation. Typical functional materials are ternary, or quaternary compounds. It is important to perform a search over compositional space as thoroughly and broadly as possible. I will discuss how AIRSS may be used to do this, paying particular attention to pulling apart structures we have already found, to make new, random ones.”
Thanks to Rich Brueckner from insideHPC Media Publications for recording the video.
For the full list of the PASC16 video please visit the PASC16 Video Gallery.