Dresden 2017 –
wissenschaftliches Programm
TT 77: Electronic-Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond - VI (joint session DS, HL, MA, MM, O, TT, organized by O)
Donnerstag, 23. März 2017, 16:00–18:30, GER 38
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16:00 |
TT 77.1 |
Hauptvortrag:
Spectacular success of DFT in predicting novel topological phases — •Arun Bansil
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16:30 |
TT 77.2 |
Interlayer excitons and Band Alignment in MoS2/hBN/WSe2 van der Waals Heterostructures — •Simone Latini
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16:45 |
TT 77.3 |
Trionic effects in graphene nanoribbons and further nanomaterials — •Thorsten Deilmann and Kristian Sommer Thygesen
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17:00 |
TT 77.4 |
Interface Structure Prediction using the Ab Initio Random Structure Searching Method — •Georg Schusteritsch and Chris Pickard
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17:15 |
TT 77.5 |
Predicting new materials and their properties with supercomputers: the example of perovskites — •Silvana Botti and Miguel A.L. Marques
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17:30 |
TT 77.6 |
Spectral property prediction with artificial neural networks — •Annika Stuke, Milica Todorovic, Kunal Ghosh, Aki Vehtari, and Patrick Rinke
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17:45 |
TT 77.7 |
Machine-Learning Based Interatomic Potential for Amorphous Carbon — •Volker Deringer and Gábor Csányi
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18:00 |
TT 77.8 |
High-throughput computational search for new high mobility transparent (semi)conducting materials — •Geoffroy Hautier, Joel Varley, Anna Miglio, David Waroquiers, Viet-Anh Ha, and Gian-Marco Rignanese
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18:15 |
TT 77.9 |
Cross-validation in the cluster expansion method — •Axel Hübner, Santiago Rigamonti, and Claudia Draxl
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