Berlin 2018 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

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

Donnerstag, 15. März 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