Materials discovery by high-throughput computation

Abstract:

Progress in science and engineering often depends on this critical request: “give me a material that simultaneously satisfies this, this and that criterion”. Engineers would love to browse through lists of materials with their properties, in order to pick the right one for their problem at hand. Unfortunately, when compared to the sheer number of possible materials and properties, such lists are very much incomplete and sparse.

In this Colloquium, I will take you to a simple world where you will learn how rich the world of materials actually is. Armed with this knowledge, I’ll bring you back to our real world to demonstrate how high-throughput computation can extend our knowledge about materials and their properties, at a pace much faster than can be achieved in experimental labs.