High-throughput materials discovery and development: using your own computer to search for novel materials

Buongiorno Nardelli
University of North Texas
Denton, TX 76203

In this talk I will discuss our efforts towards the mapping the materials genome by building on the synergy between the massively parallel infrastructures of density functional theory codes and the high-throughput framework AFLOW, used to create AFLOWLIB.ORG, our on-line distributed materials genome properties repository. I will show a few examples (topological insulators, half-metallic oxides, magnets and binary/ternary phase diagrams) to highlight the challenges and potential breakthrough that only such comprehensive approach can achieve.