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Issue No.06 - Nov.-Dec. (2012 vol.14)
pp: 51-57
David D. Landis , Technical University of Denmark
Jens S. Hummelshøj , SLAC National Accelerator Laboratory and Stanford University
Svetlozar Nestorov , University of Chicago
Jeff Greeley , Argonne National Laboratory
Marcin Dułak , Technical University of Denmark
Thomas Bligaard , SLAC National Accelerator Laboratory and Stanford University
Jens K. Nørskov , SLAC National Accelerator Laboratory and Stanford University
Karsten W. Jacobsen , Technical University of Denmark
ABSTRACT
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) addresses this data challenge and provides a software infrastructure that supports the collection, storage, retrieval, analysis, and sharing of data produced by many electronic-structure simulators.
INDEX TERMS
Databases, Materials, Graphical user interfaces, Surface cleaning, Writing, Taxonomy, HTML, scientific computing, storage repositories, information storage and retrieval, information filtering, information search and retrieval
CITATION
David D. Landis, Jens S. Hummelshøj, Svetlozar Nestorov, Jeff Greeley, Marcin Dułak, Thomas Bligaard, Jens K. Nørskov, Karsten W. Jacobsen, "The Computational Materials Repository", Computing in Science & Engineering, vol.14, no. 6, pp. 51-57, Nov.-Dec. 2012, doi:10.1109/MCSE.2012.16
REFERENCES
1. S.R. Bahn and K.W. Jacobsen, “An Object-Oriented Scripting Interface to a Legacy Electronic Structure Code,” Computing in Science & Eng., 2002, vol. 4, no. 3, pp. 56–66.
2. J.S. Hummelsh⊘j, “Density Functional Theory-Based Screening of Ternary Alkali-Transition Metal Borohydrides: A Computational Material Design Project,” J. Chemical Physics, vol. 131, no. 1, 2009; http://dx.doi.org/10.10631.3148892.
3. I.E. Castelli et al., “Computational Screening of Perovskite Metal Oxides for Optimal Solar Light Capture,” Energy * Environmental Science, vol. 5, 2012, pp. 5814–5819; doi:10.1039/C1EE02717D.
4. “Materials Genome Initiative for Global Competitiveness,” white paper, Group on Advanced Materials, June 2011; www.whitehouse.gov/sites/default/files/microsites/ ostpmaterials_genome_initiative-final.pdf .
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