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MM: Fachverband Metall- und Materialphysik

MM 44: Developement of Calculation Methods II

Wednesday, March 20, 2024, 15:45–18:00, C 264

15:45 MM 44.1 FAIR Data Quality Metrics in NOMAD — •Nathan Daelman, Joseph F. Rudzinski, José M. Pizarro, Luca M. Ghiringhelli, and Silvana Botti
16:00 MM 44.2 Machine-learning interatomic potentials with beyond-DFT accuracy: application to covalent-organic frameworks — •Yuji Ikeda, Axel Forslund, and Blazej Grabowski
16:15 MM 44.3 Kinetic Modeling of Stripes, Surfaces, and Solids Using the kmos3 Framework — •Martin Deimel, Aditya Savara, Karsten Reuter, and Sebastian Matera
16:30 MM 44.4 Extracting Gibbs free energies from local composition fluctuations in atom probe dataJianshu Zheng, Rüya Duran, Marvin Poul, Guido Schmitz, and •Sebastian Eich
16:45 MM 44.5 Improving the Diversity of Transition State Searches with On-the-fly Learned Biasing Potentials — •Nils Gönnheimer, King Chun Lai, Karsten Reuter, and Johannes T. Margraf
  17:00 15 min. break
17:15 MM 44.6 Kernel Charge Equilibration: Machine Learned Interatomic Potentials With Full Long-Range Electrostatics — •Martin Vondrak, Johannes T. Margraf, and Karsten Reuter
17:30 MM 44.7 Sampling-free computation of finite temperature material properties in isochoric and isobaric ensembles using the mean-field anharmonic bond model — •Raynol Dsouza, Marvin Poul, Liam Huber, Thomas D. Swinburne, and Jörg Neugebauer
17:45 MM 44.8 Exploring Alternative Dispersion Corrections for the BEEF-vdW Functional — •Elisabeth Keller, Johannes T. Margraf, Volker Blum, and Karsten Reuter
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