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Berlin 2018 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 52: Methods in Computational Materials Modelling (methodological aspects, numerics)

Thursday, March 15, 2018, 10:15–11:30, TC 006

Atomistic sampling techniques

10:15 MM 52.1 Finding reaction coordinates for crystal nucleation in Ni — •Grisell Diaz Leines, Ralf Drautz, and Jutta Rogal
10:30 MM 52.2 A Preconditioning scheme for Minimum Energy Path finding methods. — •Stela Makri, James Kermode, and Christoph Ortner
10:45 MM 52.3 One shot calculation of multicomponent phase diagrams with combined umbrella and nested sampling — •Robert Baldock, Christopher Sutton, Luca Ghiringhelli, and Nicola Marzari
11:00 MM 52.4 Accurate free energies from ab initio: Applications of the TU-TILD technique — •Xi Zhang, Dominique Korbmacher, Lifang Zhu, Albert Glensk, Andrew Duff, Fritz Körmann, Blazej Grabowski, and Jörg Neugebauer
11:15 MM 52.5 Approach for ab initio simulations of materials under extreme conditions — •Jacob Wilkins and Matthew Probert
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