Regensburg 2019 – wissenschaftliches Programm
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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
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15:45 | MM 10.1 | Accuracy vs. efficiency? Towards ACKS2-based polarization in force fields — •Patrick Gütlein, Karsten Reuter, Harald Oberhofer, and Jochen Blumberger |
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16:00 | MM 10.2 | Validation and transferablity of interatomic potentials — •Yury Lysogorskiy, Thomas Hammerschmidt, and Ralf Drautz |
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16:15 | MM 10.3 | Parametrization of classical force fields for single molecule junctions — •Narendra P. Arasu and Hector Vazquez |
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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 |
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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 |
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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 | ||
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17:30 | MM 10.7 | Machine learning for training lattice based models — Mattias Ångqvist, Erik Fransson, J. Magnus Rahm, and •Paul Erhart |
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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 |
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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 |
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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 |
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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 |