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Regensburg 2022 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 33: Computational Materials Modelling: Process Schemes / Oxides

Thursday, September 8, 2022, 15:45–18:30, H44

15:45 MM 33.1 How to Speed up First-Principles Based Geometry Optimization with Small Numerical Basis Sets — •Elisabeth Keller, Johannes T. Margraf, and Karsten Reuter
16:00 MM 33.2 A machine-learned interatomic potential for crystalline and amorphous silica — •Linus Erhard, Jochen Rohrer, Karsten Albe, and Volker Deringer
16:15 MM 33.3 An all-functionals automatic workflow for IR and Raman spectra — •Lorenzo Bastonero and Nicola Marzari
16:30 MM 33.4 A Workflow for Obtaining Robust Density Functional Tight Binding Parameters Across the Periodic Table — •Mengnan Cui, Johannes T. Margraf, and Karsten Reuter
16:45 MM 33.5 ChemiTEM - optimized solutions and workflows for electron microscopy in materials science and chemistry — •Walid Hetaba, Robert Imlau, Liseth Duarte-Correa, Maximilian Lamoth, Stephan Kujawa, and Thomas Lunkenbein
  17:00 15 min. break
17:15 MM 33.6 Determination of Formation Energies and Phase Diagrams of Transition Metal Oxides with DFT+U — •Daniel Mutter, Daniel Urban, and Christian Elsässer
17:30 MM 33.7 A comparative study of the bulk properties of iron oxides calculated using empirical potentials and ab-initio calculations — •Ahmed Abdelkawy, Mira Todorova, and Jörg Neugebauer
17:45 MM 33.8 Uncertainty in Predicting Thermodynamic Properties of TiO2 Polymorphs — •Olga Vinogradova, Pin-Wen Guan, Siying Li, and Venkatasubramanian Viswanathan
  18:00 MM 33.9 The contribution has been withdrawn.
  18:15 MM 33.10 The contribution has been withdrawn.
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