MM 10: Computational Materials Modelling - Accelerated Approaches
Monday, March 20, 2017, 11:45–13:15, IFW B
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11:45 |
MM 10.1 |
An on-the-fly parameterized redundant internal coordinate preconditioner for quasi-Newton geometry optimization in atomistic calculations — •Christoph Freysoldt and Jörg Neugebauer
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12:00 |
MM 10.2 |
Implementation and testing of a temporal acceleration scheme for kinetic Monte Carlo simulations: The case of CO methanation on stepped metals — •Mie Andersen and Karsten Reuter
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12:15 |
MM 10.3 |
Defect migration in metals by atomistic-continuum coupling — •Liam Huber, Blazej Grabowski, and Jörg Neugebauer
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12:30 |
MM 10.4 |
Nested sampling for alloys — •Robert J.N. Baldock, Christopher Sutton, and Luca M. Ghiringhelli
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12:45 |
MM 10.5 |
Controlling the energy of defects and interfaces in the amplitude expansion of the phase-field crystal model — •Marco Salvalaglio, Rainer Backofen, Axel Voigt, and Ken Elder
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13:00 |
MM 10.6 |
Ab initio determination of phonon lifetimes at elevated temperatures — •Albert Glensk, Blazej Grabowski, Tilmann Hickel, Jörg Neugebauer, Pascal Neibecker, Jürgen Neuhaus, Michael Leitner, Klaudia Hradil, and Winfried Petry
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