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Digital Design of Materials - The Way Forward for Materials Science? (4029)

September 27, 2013 – September 29, 2013


Boston University, Boston, MA (USA)

Photo Credits:, Boston University,,


David Bishop, Boston University
David Campbell, Boston University
Gabi Kotliar, Rutgers University
Andrei Ruckenstein, Boston University
Meigan Aronson, SUNY Stonybrook
Hideo Hosono, Tokyo Institute of Technology


One of the holy grails in this field is the in silico design of novel materials with prescribed properties. Such a capability would allow us to tune material parameters in a way that would reveal up-to-now unrealized behavior. This would also enable a more principled way of developing novel devices and technologies. At the moment this direction of research is rather “aspirational.” While “materials design” is a term that appears with increasing frequency in many of the current discussions about the future of modern materials science, the meaning of the term covers a broad range of unrelated areas and techniques. The notion that connects these disparate efforts is that with the increasing sophistication of high performance computation, both at the hardware and software level, the complex problem of building a first-principles understanding of materials will eventually be possible. The key intellectual challenge is to identify tools that explain a sufficiently broad range of the rich spectrum of behaviors observed in complex materials to provide the impetus for moving the field beyond “explanation” to “prediction”, a much harder task. Ultimately, this approach goes directly to the heart of emergent phenomena: to what extent can we, with our advanced computational tools and our experience with known emergent phenomena, predict new materials’ properties?

Supplemental Materials
Digital Design of Materials Poster
Digital Design of Materials Website
List of Invited Speakers

Thrust Area

Quantum Matter

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