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Regensburg 2019 – scientific programme

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MM: Fachverband Metall- und Materialphysik

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

Monday, April 1, 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 RegressionArtur 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 modelsMattias 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
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