Search For:

Displaying 1-2 out of 2 total
The Computational Materials Repository
Found in: Computing in Science & Engineering
By David D. Landis,Jens S. Hummelshøj,Svetlozar Nestorov,Jeff Greeley,Marcin Dułak,Thomas Bligaard,Jens K. Nørskov,Karsten W. Jacobsen
Issue Date:November 2012
pp. 51-57
The possibilities for designing new materials based on quantum physics calculations are rapidly growing, but these design efforts lead to a significant increase in the amount of computational data created. The Computational Materials Repository (CMR) addre...
An Object-Oriented Scripting Interface to a Legacy Electronic Structure Code
Found in: Computing in Science and Engineering
By Sune R. Bahn, Karsten W. Jacobsen
Issue Date:May 2002
pp. 56-66
<p>The authors have created an object-oriented scripting interface to a mature density functional theory code. The interface gives users a high-level and flexible handle on the code without rewriting the underlying number-crunching code. They discuss...