Regensburg 2019 – wissenschaftliches Programm

Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe

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  12:00 MM 4.7 The contribution has been withdrawn.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 applicationsWolfgang 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  13:00 MM 4.11 The contribution has been withdrawn.
100% | Mobil-Ansicht | English Version | Kontakt/Impressum/Datenschutz
DPG-Physik > DPG-Verhandlungen > 2019 > Regensburg