SKM 2023 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 3: Development of Computational Methods: Evaporation, Growth and Oxidation – Density Functional, Tight Binding

Montag, 27. März 2023, 10:15–13:00, SCH A 251

10:15 MM 3.1 Towards machine learning potentials for field evaporation — •Shyam Katnagallu, Joerg Neugebauer, and Christoph Freysoldt
10:30 MM 3.2 High temperature chlorine corrosion in waste-to-energy-plants: sulphation of chloride particles as source of released chlorine — •Sebastian Pentz, Matthias Kroh, and Ferdinand Haider
10:45 MM 3.3 How to teach my deep generative model to create new RuO2 surface structures? — •Patricia König, Hanna Türk, Yonghyuk Lee, Chiara Panosetti, Christoph Scheurer, and Karsten Reuter
11:00 MM 3.4 Liquid-Diffusion-Limited Growth of Vanadium Dioxide Single-Crystals — •Nico Sprinkart, Daniel Kazenwadel, Roman Hartmann, and Peter Baum
11:15 MM 3.5 Dynamic restructuring of oxidation states in magnetite — •emre gürsoy, gregor b. vonbun-feldbauer, and robert h. meißner
  11:30 15 min. break
11:45 MM 3.6 Role of an adsorbed gas layer in field ion microscopy contrast — •Shalini Bhatt, Felipe F.Morgado, Shyam Katnagallu, Christoph Freysoldt, and Jörg Neugebauer
12:00 MM 3.7 A Workflow for Obtaining Robust Density Functional Tight Binding Parameters Across the Periodic Table — •Mengnan Cui, Johannes T. Margraf, and Karsten Reuter
12:15 MM 3.8 Coupling Many Body Perturbation Theory (MBPT) with Polarizable Continuum Models (PCM) — •Pino D'Amico, Dario A. Leon Valido, Margherita Marsili, Daniele Varsano, Stefano Corni, and Andrea Ferretti
12:30 MM 3.9 A DFTB-based approach to calculating electron-phonon couplings — •Alexander Croy, Elif Unsal, Gianaurelio Cuniberti, and Alessandro Pecchia
12:45 MM 3.10 Toward Coarse-Grained Elasticity of Single-Layer Covalent Organic Frameworks — •David Bodesheim, Antonios Raptakis, Arezoo Dianat, Alexander Croy, and Gianaurelio Cuniberti
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