MM 33: Computational Materials Modelling: Process Schemes / Oxides
Donnerstag, 8. September 2022, 15:45–18:30, H44
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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
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16:00 |
MM 33.2 |
A machine-learned interatomic potential for crystalline and amorphous silica — •Linus Erhard, Jochen Rohrer, Karsten Albe, and Volker Deringer
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16:15 |
MM 33.3 |
An all-functionals automatic workflow for IR and Raman spectra — •Lorenzo Bastonero and Nicola Marzari
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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
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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
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17:00 |
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15 min. break
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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
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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
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17:45 |
MM 33.8 |
Uncertainty in Predicting Thermodynamic Properties of TiO2 Polymorphs — •Olga Vinogradova, Pin-Wen Guan, Siying Li, and Venkatasubramanian Viswanathan
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18:00 |
MM 33.9 |
The contribution has been withdrawn.
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18:15 |
MM 33.10 |
The contribution has been withdrawn.
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