O 57: New Methods: Theory
Mittwoch, 20. März 2024, 16:15–18:00, MA 043
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16:15 |
O 57.1 |
Periodic coupled-cluster theory for the ground and excited states with atom-centered basis functions — •Evgeny Moerman, Felix Hummel, Andreas Irmler, Alejandro Gallo, Andreas Grüneis, and Matthias Scheffler
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16:30 |
O 57.2 |
Efficient and Accurate Calculation of Tunneling Conductance in Molecular Junctions Using Density Functional Theory — •Enrique Montes and Héctor Vázquez
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16:45 |
O 57.3 |
STM simulations with asymmetric/tilted tips: the case of Cu and CO on Cu(111) — Ivan Abilio and •Krisztián Palotás
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17:00 |
O 57.4 |
Sub-nanometer depth profiling of native metal oxide layers within single fixed-angle X-ray photoelectron spectra — •Martin Wortmann, Klaus Viertel, Michael Westphal, Dominik Graulich, Yang Yang, Maik Gärner, Jan Schmalhorst, Natalie Frese, and Timo Kuschel
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17:15 |
O 57.5 |
Adapting Explainable Machine Learning to Study Mechanical Properties of 2D Hybrid Perovskites — •Yuxuan Yao, Dan Han, Hubert Ebert, Aron Walsh, David O. Scanlon, and Harald Oberhofer
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17:30 |
O 57.6 |
Enhanced Sampling of Rare Events Using Boltzmann Generators — •David Greten, Karsten Reuter, and Johannes T. Margraf
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17:45 |
O 57.7 |
Surface segregation in high-entropy alloys from alchemical machine learning — •Arslan Mazitov and Michele Ceriotti
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