Dresden 2017 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 10: Computational Materials Modelling - Accelerated Approaches

Montag, 20. März 2017, 11:45–13:15, IFW B

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
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
12:15 MM 10.3 Defect migration in metals by atomistic-continuum coupling — •Liam Huber, Blazej Grabowski, and Jörg Neugebauer
12:30 MM 10.4 Nested sampling for alloys — •Robert J.N. Baldock, Christopher Sutton, and Luca M. Ghiringhelli
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
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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DPG-Physik > DPG-Verhandlungen > 2017 > Dresden