COLÓQUIO - IFUSP:High-throughput materials discovery and development: using your own computer to search for novel materials
Molecular biologists can nowadays design complex biosystems that are able to perform novel specialized biological functions. This tremendous progress is based on a revolution in sequencing techniques that was driven (1) by the high-throughput strategies to identify the genome of living organisms and (2) by methodologies that enable to map the genetic information onto specific functionalities. This revolution in biological techniques is paralleled in materials science by (1) the advent of high-throughput data generation frameworks that exploit innovative hardware architectures and massive supercomputing resources combined with (2) the progress toward computational data-processing methodologies that empower scientists to distill the complex interactions at the origin of specific materials properties.
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.
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