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DPG

Berlin 2018 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 37: Electronic-Structure Theory: General II

Dienstag, 13. März 2018, 14:00–16:15, MA 141

14:00 O 37.1 Hauptvortrag: Unraveling the structure and dynamics at solid-liquid interfaces by machine learning potentialsMatti Hellström, Vanessa Quaranta, and •Jörg Behler
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
14:45 O 37.3 Ultra long-range ab-initio calculations — •Tristan Müller, Sangeeta Sharma, Eberhard K.U. Groß, and John K. Dewhurst
  15:00 15 min. break
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
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
15:45 O 37.6 Vibrational Anharmonic Raman Spectra of Polymorphic Crystals from Density-Functional-Perturbation Theory — •Nathaniel Raimbault, Honghui Shang, and Mariana Rossi
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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