Berlin 2018 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 67: Methods in Computational Materials Modelling (methodological aspects, numerics)

Donnerstag, 15. März 2018, 17:30–19:00, TC 006

Method development

	17:30	MM 67.1	Linear Scaling first-principles constant pressure molecular dynamics in Conquest — •Zamaan Raza, Shereif Mujahed, David Bowler, and Tsuyoshi Miyazaki
	17:45	MM 67.2	Treatments of disorder within electronic structure calculations — •Alberto Marmodoro and Hubert Ebert
	18:00	MM 67.3	Multilevel Adaptive Sparse Grids for parametric stochastic materials models — •Sandra Döpking, Daniel Strobusch, Christoph Scheurer, and Sebastian Matera
	18:15	MM 67.4	How to simulate nuclear quantum effects accurately at the cost of molecular dynamics — •Venkat Kapil, Jörg Behler, Joost VandeVondele, and Michele Ceriotti
	18:30	MM 67.5	Workflows and provenance tracking for high-throughput computational materials discovery — •Martin Uhrin, Sebastiaan Huber, Giovanni Pizzi, and Nicola Marzari
	18:45	MM 67.6	Effective treatment of formation energies for automated high-throughput computational materials design — •Rico Friedrich, Cormac Toher, Andrew Supka, Marco Fornari, Marco Buongiorno Nardelli, and Stefano Curtarolo