Making the most of materials computations

In a recent Science review researchers from the Section for Theoretic Atomic-scale Physics at DTU Physics explain how databases of theoretical structures and properties of materials can speed real-world discovery.

In the past decade, experimental data have been augmented by an explosion of computational data from quantum-mechanical calculations, which can be obtained more quickly and in some cases with comparable accuracy. In this review the authors discuss a few of the important opportunities and challenges for the further development of computational materials databases to improve their quality and their applicability for materials science and design.

Kristian S. Thygesen and Karsten W. Jacobsen

Science, 14 October 2016, 354(6309): 180-181

 

 

 

Contact

Kristian Sommer Thygesen
Professor
DTU Physics
+45 45 25 31 88

Contact

Karsten Wedel Jacobsen
Professor
DTU Physics
+45 45 25 31 86