SKM 2023 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 14: Development of Computational Methods: Thermodynamics and Local Chemistry, Electronic Structure

Dienstag, 28. März 2023, 10:15–13:00, SCH A 251

10:15 MM 14.1 Performance of pseudopotentials in chemically diverse materials — •Andris Gulans and Stefan Goedecker
  10:30 MM 14.2 The contribution has been withdrawn.
10:45 MM 14.3 Extracting free energies from local composition fluctuations in solids: Theoretical background and atomistic simulationsDaniel Bitter, Marvin Poul, Guido Schmitz, and •Sebastian Eich
11:00 MM 14.4 Extracting free energies from local composition fluctuations in solids: Application on the atom probe data obtained from TAPSim simulations — •Jianshu Zheng, Marvin Poul, and Sebastian Eich
11:15 MM 14.5 A general-purpose framework for kinetic Monte-Carlo simulations — •Roya Ebrahimi Viand and Sebastian Matera
  11:30 15 min. break
11:45 MM 14.6 Pressure-driven tunable properties of the small-gap chalcopyrite topological quantum material ZnGeSb2: A first-principles study — •Surasree Sadhukhan, Banasree Sadhukhan, and Sudipta Kanungo
12:00 MM 14.7 electronic structure of a non-symmorphic kondo lattice system CeAgSb2 — •Sawani Datta, Khadiza Ali, Rahul Verma, Saroj p. Dash, Bahadur Singh, Arumugam Thamizhavel, and Kalobaran Maiti
12:15 MM 14.8 An amplitude expansion of magnetic phase field crystal: A continuum model for magnetically driven dislocation networks — •Rainer Backofen, Marco Salvalaglio, and Axel Voigt
12:30 MM 14.9 Multi-orbital models within the ghost Gutzwiller approximation — •Carlos Mejuto-Zaera and Michele Fabrizio
12:45 MM 14.10 Understanding the success of mGGAs for band gaps. Is it the orbital dependence? — •Péter Kovács, Peter Blaha, and Georg K. H. Madsen
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