SKM 2023 –
wissenschaftliches Programm
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
|
|
|
