Paper abstract bibtex
This article is based on the MRS Medal presentation given by Gerbrand Ceder (Massachusetts Institute of Technology) on December 1, 2009, at the Materials Research Society Fall Meeting in Boston. Ceder was awarded the Medal " for pioneering the high-impact fi eld of fi rst-principles thermodynamics of batteries materials and for the development of high-power density Li battery compounds. " The idea of fi rst-principles methods is to determine the properties of materials by solving the basic equations of quantum mechanics and statistical mechanics. With such an approach, one can, in principle, predict the behavior of novel materials without the need to synthesize them and create a virtual design laboratory. By showing several examples of new electrode materials that have been computationally designed, synthesized, and tested, the impact of fi rst-principles methods in the fi eld of Li battery electrode materials will be demonstrated. A signifi cant advantage of computational property prediction is its scalability, which is currently being implemented into the Materials Genome Project at the Massachusetts Institute of Technology. Using a high-throughput computational environment, coupled to a database of all known inorganic materials, basic information on all known inorganic materials and a large number of novel " designed " materials is being computed. Scalability of high-throughput computing can easily be extended to reach across the complete universe of inorganic compounds, although challenges need to be overcome to further enable the impact of fi rst-principles methods.