Designing Novel Materials From First Principles

In recent years, ab initio density functional theory has emerged as the method of choice for understnding the properties of materials at an atomistic level. This understanding can then be used for the in silico design of new materials with desired properties. After a brief 
introduction to density functional theory, I will describe two recent projects from my group. In one, we have shown how to control the morphology and catalytic properties of gold clusters by substrate doping. In the other, we suggested that bulk-immiscible gold and iron 
would form a two-dimensional alloy on a ruthenium substrate. This was experimentally proven and we showed that the alloying was driven by magnetism. If time permits, I will also mention other projects for materials design.