Center for Functional Nanomaterials Seminar

The need for novel materials is the technological Achilles Heel of our strategy to address the energy and climate problem facing the world. The large-scale deployment of photovoltaics, photosynthesis, storage of electricity, thermoelectrics, or reversible fuel catalysis cannot be realized with current materials technologies. The "Materials Genome" project, started at MIT, has as its objective to use high-throughput first principles computations on an unparalleled scale to discover new materials for energy technologies. Only computationally driven materials design can deal with the scale and urgency of the materials discovery problem. I will show how several key problems such as crystal structure prediction and accuracy limitations of standard Density Functional Theory methods have been overcome to perform reliable, large scale materials searching. I will show successful examples of high-throughput calculations in the field of lithium batteries, show several new materials that have been discovered, and discuss our developments in other fields.