MM 10: Computational Materials Modelling II - Theory/Numerics
Monday, March 31, 2014, 11:45–13:15, IFW D
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11:45 |
MM 10.1 |
Accurate ab-initio elastic properties at 0K and above: The ElaStic tool — •Jürgen Spitaler, Rostam Golesorkhtabar, Pasquale Pavone, Claudia Draxl, and Peter Puschnig
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12:00 |
MM 10.2 |
KKRnano: DFT for nano-scale systems — •Elias Rabel, Rudolf Zeller, and Stefan Blügel
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12:15 |
MM 10.3 |
Large scale supercell calculations for forces around substitutional defects in NiTi — •Rudolf Zeller
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12:30 |
MM 10.4 |
Analytic Bond-Order Potential for Fe and Fe-C — •Sebastian Schreiber, Thomas Hammerschmidt, and Ralf Drautz
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12:45 |
MM 10.5 |
Efficient implementation of analytic bond-order potentials — •Thomas Hammerschmidt, Sebastian Schreiber, Bernhard Seiser, Michael Ford, David Pettifor, and Ralf Drautz
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13:00 |
MM 10.6 |
Self-energy electronic structure renormalization effects in first-principles calculations of solids — •Alberto Marmodoro, Arthur Ernst, Paolo Trevisanutto, and Leonid Sandratskii
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