Berlin 2018 –
wissenschaftliches Programm
O 37: Electronic-Structure Theory: General II
Dienstag, 13. März 2018, 14:00–16:15, MA 141
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14:00 |
O 37.1 |
Hauptvortrag:
Unraveling the structure and dynamics at solid-liquid interfaces by machine learning potentials — Matti Hellström, Vanessa Quaranta, and •Jörg Behler
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14:30 |
O 37.2 |
Representing energy landscapes by combining neural networks and the empirical valence bond method — •Sinja Klees, Eckhard Spohr, and Jörg Behler
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14:45 |
O 37.3 |
Ultra long-range ab-initio calculations — •Tristan Müller, Sangeeta Sharma, Eberhard K.U. Groß, and John K. Dewhurst
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15:00 |
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15 min. break
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15:15 |
O 37.4 |
Optical Spectra from TDDFT with an Adiabatic GGA XC Kernel — •Nisha Singh, Peter Elliott, J.K. Dewhurst, E.K.U. Gross, and Sangeeta Sharma
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15:30 |
O 37.5 |
First Principles Simulations of Small Polarons in Ionic Crystals — •Maria Dragoumi, Sebastian Kokott, Sergey Levchenco, Igor Ying Zhang, and Matthias Scheffler
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15:45 |
O 37.6 |
Vibrational Anharmonic Raman Spectra of Polymorphic Crystals from Density-Functional-Perturbation Theory — •Nathaniel Raimbault, Honghui Shang, and Mariana Rossi
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16:00 |
O 37.7 |
Engineering one-body density-matrix functionals — •Carlos L. Benavides-Riveros, Nektarios Lathiotakis, and Miguel A. L. Marques
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