O 85: New Methods: Theory
Donnerstag, 20. März 2025, 10:30–12:45, H25
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10:30 |
O 85.1 |
Quantifying the conductance of molecular structural variables using machine learning — •Hector Vazquez
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10:45 |
O 85.2 |
Efficient implementation of charge-equilibration schemes for fourth-generation machine learning potentials — •Moritz R. Schäfer, Moritz Gubler, Stefan Goedecker, and Jörg Behler
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11:00 |
O 85.3 |
Real-time Bethe-Salpeter Equation for optical properties of molecules -- Implementation and benchmark calculations — •Štěpán Marek, Maximilian Graml, and Jan Wilhelm
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11:15 |
O 85.4 |
Extension of FLAPW method FLEUR to phonon calculations of polar solids using DFPT — •Friedrich Hanrath, Thomas Bornhake, Gregor Michalicek, Daniel Wortmann, Gustav Bihlmayer, and Stefan Blügel
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11:30 |
O 85.5 |
Efficient treatment of long-range electrostatics in charge equilibration approaches — •Kamila Savvidi, Ludwig Ahrens-Iwers, and Robert Meißner
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11:45 |
O 85.6 |
Machine Learning for Polaronic Materials: TiO2(110) at the nanoscale — •Firat Yalcin, Simon Trivisonne, Viktor Birschitzky, Carla Verdi, and Michele Reticcioli
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12:00 |
O 85.7 |
Uncertainty quantification for DFT calculations — •Teitur Hansen, Thomas Bligaard, and Karsten W. Jacobsen
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12:15 |
O 85.8 |
Assessment of the Accuracy of Equation-of-motion Coupled- cluster band gaps in the Bulk Limit — •Evgeny Moerman, Alejandro Gallo, Andreas Irmler, Andreas Grüneis, and Matthias Scheffler
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12:30 |
O 85.9 |
Full periodic real-time TD-DFTB implementation for solids and low-dimensional materials — •Carlos R. Lien-Medrano, Franco P. Bonafé, Matías Berdakín, Cristián G. Sánchez, and Michael Sentef
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