Berlin 2018 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 62: Methods in Computational Materials Modelling (methodological aspects, numerics)

Donnerstag, 15. März 2018, 15:45–17:15, TC 006

QM-based interaction models

	15:45	MM 62.1	Uncertainty Quantification for Classical Effective Potentials — •Sarah Longbottom and Peter Brommer
	16:00	MM 62.2	Combination of machine learning and high-throughput DFT calculations for the prediction of thermodynamic stability — •Jonathan Schmidt, Jingming Shi, Pedro Borlido, Liming Chen, Silvana Botti, and Miguel Marques
	16:15	MM 62.3	Improving the training of force-fields based on neural networks — •Mário Marques and Miguel Marques
	16:30	MM 62.4	DFTB for lazy theorists: automatic transferable parametrization with particle swarm optimization — •Chiara Panosetti, Reinhard J. Maurer, and Karsten Reuter
	16:45	MM 62.5	Systematic development of analytic bond-order potentials for W, Re and Os — •Aparna P. A. Subramanyam, Jan Jenke, Thomas Hammerschmidt, and Ralf Drautz
	17:00	MM 62.6	Charge transport in organic semiconductors: Towards an ACKS2-based polarization in force fields. — •Patrick Gütlein, Harald Oberhofer, Karsten Reuter, and Jochen Blumberger