The high-throughput highway to computational materials design.

Journal Article (Journal Article)

High-throughput computational materials design is an emerging area of materials science. By combining advanced thermodynamic and electronic-structure methods with intelligent data mining and database construction, and exploiting the power of current supercomputer architectures, scientists generate, manage and analyse enormous data repositories for the discovery of novel materials. In this Review we provide a current snapshot of this rapidly evolving field, and highlight the challenges and opportunities that lie ahead.

Full Text

Duke Authors

Cited Authors

  • Curtarolo, S; Hart, GLW; Nardelli, MB; Mingo, N; Sanvito, S; Levy, O

Published Date

  • March 2013

Published In

Volume / Issue

  • 12 / 3

Start / End Page

  • 191 - 201

PubMed ID

  • 23422720

Pubmed Central ID

  • 23422720

International Standard Serial Number (ISSN)

  • 1476-1122

Digital Object Identifier (DOI)

  • 10.1038/nmat3568


  • eng