Session 2.1.1

New computational approaches to materials design


New materials, high throughput screening, big data, crystal structure prediction



  • Symposium honorary lecture: THL: Peter BRUCE (Oxford, UK)

  • KN: Kristin PERSSON (UCAL Berkeley, USA)

  • IL1: Yanming MA (Jilin University, CN)


The search and design of new materials using ab initio technique has been strongly impacted by the emergence of new approaches based on large database/high-throughput searches as well as new structure prediction techniques. These techniques drastically reduce the time needed to invent new materials by focusing experiments on compounds that show the most promise computationally while allowing reaching a level of understanding never achieved so far in terms of the physics and chemistry of materials.