Regensburg 2013 – scientific programme

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O: Fachverband Oberflächenphysik

O 83: Symposium Frontiers of Electronic Structure Theory: Discovery of Novel Functional Materials (SYES, jointly with DS, HL, MA, MM and TT)

O 83.5: Invited Talk

Friday, March 15, 2013, 11:30–12:00, H1

The Materials Project: The design of materials using high-throughput ab initio computations — •Gerbrand Ceder — Massachusetts Institute of Technology, Cambridge MA, USA

The need for novel materials is the technological Achilles Heel of our strategy to address the energy problem facing the world. The "Materials (Genome) Project*, 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. In addition, once large data sets are developed, machine learning can be used to extract insight and design rules. I will show successful examples of high-throughput calculations in the field of lithium batteries, and show several new materials that have been discovered. In addition, I will discuss the public release version of the Materials Project which is making large quantities of computed data freely available to the materials community. (www.materialsproject.org).