Regensburg 2019 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 32: Frontiers of Electronic-Structure Theory: Focus on the Interface Challenge IV (joint session O/CPP/DS/TT)

Dienstag, 2. April 2019, 14:00–16:45, H9

14:00 O 32.1 Topical Talk: The Data Revolution in Materials Science, Through the Lens of the Materials Project — •Kristin Persson
14:30 O 32.2 High-throughput simulations of complex band structure — •Emanuele Bosoni and Stefano Sanvito
  14:45 O 32.3 The contribution has been withdrawn.
15:00 O 32.4 First-principles Modelling of Solid-Solid Interfaces in all Solid-State Batteries — •Bora Karasulu, James P. Darby, Clare P. Grey, and Andrew J. Morris
15:15 O 32.5 New Insights into Amorphous Materials and their Surfaces by Combining Machine Learning and DFT — •Volker Deringer
15:30 O 32.6 Harvesting from unbiased sampling of open systems: phase diagrams and property maps of surfaces and clusters in reactive atmosphere — •Yuanyuan Zhou, Matthias Scheffler, and Luca M. Ghiringhelli
15:45 O 32.7 DFT Predicted XAS Spectra for the Solid Electrolyte Interphase — •Angela F. Harper and Andrew J. Morris
16:00 O 32.8 Constructing Accurate Machine Learning Force Fields for Flexible Molecules — •Valentin Vassilev-Galindo, Igor Poltavsky, and Alexandre Tkatchenko
16:15 O 32.9 Calculating critical temperatures for magnetic order in two-dimensional materials — •Daniele Torelli
16:30 O 32.10 Amino-acids on metallic surfaces: searching conformational space — •Dmitrii Maksimov, Carsten Baldauf, and Mariana Rossi
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