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The Computational Materials Repository

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90 BIBLIOGRAPHY[11] Anubhav Jain, Geoffroy Hautier, Charles J. Moore, Shyue Ping Ong, ChristopherC. Fischer, Tim Mueller, Kristin A. Persson, and Gerbrand Ceder. Ahigh-throughput infrastructure for density functional theory calculations.Comp. Mater. Sci, 50(8):2295 – 2310, 2011.[12] <strong>Materials</strong>Genome. http://www.materialsgenome.org/, 2012-01-31.[13] Quixote. http://quixote.wikispot.org/, 2012-01-31.[14] Sam Adams, Pablo de Castro, Pablo Echenique, Jorge Estrada, Marcus Hanwell,Peter Murray-Rust, Paul Sherwood, Jens Thomas, and Joe Townsend.<strong>The</strong> Quixote project: Collaborative and Open Quantum Chemistry datamanagement in the Internet age. Journal of Cheminformatics, 3(1):38, 2011.[15] Quantum <strong>Materials</strong> Informatics Project. http://www.qmip.org/.[16] S. R. Bahn and K. W. Jacobsen. An object-oriented scripting interface to alegacy electronic structure code. Comput. Sci. Eng., 4(3):56–66, may 2002.[17] Python. http://python.org/, 2012-01-31.[18] Comma-separated values. http://en.wikipedia.org/wiki/Comma-separated_values, 2012-01-31.[19] Ivano E. Castelli, Thomas Olsen, Soumendu Datta, David D. Landis, SorenDahl, Kristian S. Thygesen, and Karsten W. Jacobsen. <strong>Computational</strong>screening of perovskite metal oxides for optimal solar light capture. EnergyEnviron. Sci., 5:5814–5819, 2012.[20] F.P. Miller, A.F. Vandome, and J. McBrewster. JSON: Computer, HumanreadableMedium, Data Structure, Associative Array, Douglas Crockford,Internet Media Type, Serialization, Ajax (programming), XML, JavaScript,Ecma International. VDM Publishing House Ltd., 2009.[21] XYZ file format. http://openbabel.sourceforge.net/wiki/XYZ, 2012-01-31.[22] B. Hammer, L. B. Hansen, and J. K. Nørskov. Improved adsorptionenergetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals. Phys. Rev. B, 59(11):7413–7421, Mar 1999.[23] J. J. Mortensen, L. B. Hansen, and K. W. Jacobsen. Real-space gridimplementation of the projector augmented wave method. Phys. Rev. B,71:035109, Jan 2005.[24] G. Kresse and J. Furthmüller. Efficiency of ab-initio total energy calculationsfor metals and semiconductors using a plane-wave basis set. Comp. Mater.Sci, 6(1):15 – 50, 1996.

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