Details

Autor(en) / Beteiligte

• Curtarolo, Stefano
• Hart, Gus L. W.
• Nardelli, Marco Buongiorno
• Mingo, Natalio
• Sanvito, Stefano
• Levy, Ohad

Titel

The high-throughput highway to computational materials design

Ist Teil von

• Nature materials, 2013-03, Vol.12 (3), p.191-201

Ort / Verlag

London: Nature Publishing Group UK

Erscheinungsjahr

2013

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• High-throughput computational approaches combining thermodynamic and electronic-structure methods with data mining and database construction are increasingly used to analyse huge amounts of data for the discovery and design of new materials. This Review provides an overall perspective of the field for a broad range of materials, and discusses upcoming challenges and opportunities. 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.