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MM: Fachverband Metall- und Materialphysik

MM 4: Methods in Computational Materials Modelling (methodological aspects, numerics)

Montag, 1. April 2019, 10:15–13:15, H45

Sessions: Automated workflows and High throughput searches

	10:15	MM 4.1	Formation enthalpies for automated computational materials design — •Rico Friedrich, Demet Usanmaz, Corey Oses, Andrew Supka, Marco Fornari, Marco Buongiorno Nardelli, Cormac Toher, and Stefano Curtarolo
	10:30	MM 4.2	Accelerating high-throughput searches for new alloys with active learning of interatomic potentials — •Konstantin Gubaev, Evgeny Podryabinkin, Gus Hart, and Alexander Shapeev
	10:45	MM 4.3	Automated error analysis and control for ab initio calculations — •Jan Janssen, Tilmann Hickel, and Joerg Neugebauer
	11:00	MM 4.4	Flexible and User-friendly Symmetry-Constrained Optimization and its Application to Study Different SiO2 Polymorphs — •Sara Panahian Jand, Maja-Olivia Lenz, David Hicks, Stefano Curtarolo, Matthias Scheffler, and Christian Carbogno
	11:15	MM 4.5	Uncertainty Quantification Framework for Force-Matched Classical Potentials — •Peter Brommer and Sarah Longbottom
	11:30		15 min. break
	11:45	MM 4.6	On finding the dipole in the haystack of MD trajectories — •Frederic Felsen, David Egger, and Christoph Scheurer
	12:00	MM 4.7	The contribution has been withdrawn.
	12:15	MM 4.8	Screening of rare-earth-lean intermetallic 1-11-X, 1-12-X, and 1-13-X compounds for hard-magnetic applications — Wolfgang Körner, •Daniel F. Urban, and Christian Elsässer
	12:30	MM 4.9	A local Bayesian optimizer for atomic structures — •Estefanía Garijo del Río, Jens Jørgen Mortensen, and Karsten Wedel Jacobsen
	12:45	MM 4.10	Machine learning enhanced atomistic simulation of ZrB2 at ultra-high temperatures — •Yanhui Zhang, Alessandro Lunghi, and Stefano Sanvito
	13:00	MM 4.11	The contribution has been withdrawn.