DFT for Materials Design – Back to the Future

Sadasivan Shankar
Intel Corporation
Design and Technology Solutions

Currently, development of materials from concept to product is both capital- and time intensive. Computational Materials Design is one of the techniques starting to get used to accelerate designing materials from atoms or condensed matter that when synthesized exhibits targeted properties at the systems level. As one of the earliest proponents and adopters of using Materials Design for bringing materials to prototyping faster, we have identified several gaps that are being addressed. This involves development and application of theory, simulations, and experiments. There is enormous potential for using computer-based design in materials and chemistry with Density Functional Theory being the current workhorse for applications. We will illustrate interesting perspectives on DFT including its history and what limits its applications. We will also touch upon President’s Materials Genome initiative, consistent with our own earlier efforts, which was launched nationwide to get materials to manufacturing faster. We will discuss both the challenges and the opportunities to cross the last mile from theory to real time applications.

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