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MM: Fachverband Metall- und Materialphysik

MM 10: Methods in Computational Materials Modelling (methodological aspects, numerics)

Montag, 1. April 2019, 15:45–18:45, H45

Sessions: Atomic Potentials and Phonons

	15:45	MM 10.1	Accuracy vs. efficiency? Towards ACKS2-based polarization in force fields — •Patrick Gütlein, Karsten Reuter, Harald Oberhofer, and Jochen Blumberger
	16:00	MM 10.2	Validation and transferablity of interatomic potentials — •Yury Lysogorskiy, Thomas Hammerschmidt, and Ralf Drautz
	16:15	MM 10.3	Parametrization of classical force fields for single molecule junctions — •Narendra P. Arasu and Hector Vazquez
	16:30	MM 10.4	Parametrization of a bond-order potential for Ti — •Alberto Ferrari, Malte Schröder, Yury Lysogorskiy, Jutta Rogal, Matous Mrovec, and Ralf Drautz
	16:45	MM 10.5	Learning to use the force: DFTB repulsion with Gaussian Process Regression — Artur Engelmann, •Chiara Panosetti, Johannes T. Margraf, and Karsten Reuter
	17:00	MM 10.6	A Neural Network Potential for Lithium Manganese Oxides — •Marco Eckhoff, Peter Blöchl, and Jörg Behler
	17:15		15 min. break
	17:30	MM 10.7	Machine learning for training lattice based models — Mattias Ångqvist, Erik Fransson, J. Magnus Rahm, and •Paul Erhart
	17:45	MM 10.8	Reliable methods for combining tight binding models based on maximally localized Wannier functions — •Jae-Mo Lihm and Cheol-Hwan Park
	18:00	MM 10.9	Phonon-Related Properties in Metal-Organic Frameworks from First Principles — •Tomas Kamencek, Sandro Wieser, Egbert Zojer, and Natalia Bedoya-Martínez
	18:15	MM 10.10	Phonon filters in molecular junctions — •Alvaro Rodriguez Mendez, Leonardo Medrano Sandonas, Rafael Gutierrez, Jesus Ugalde, Vladimiro Mujica, and Gianaurelio Cuniberti
	18:30	MM 10.11	Phonon spectrum, phase stability and thermodynamic properties of the cubic pi-phase in the IV-VI monochalcogenides - formation and effect of a phonon band gap — •Uri Argaman, Ran Abutbul, and Guy Makov