SKM 2023 –
scientific programme
MM 14: Development of Computational Methods: Thermodynamics and Local Chemistry, Electronic Structure
Tuesday, March 28, 2023, 10:15–13:00, SCH A 251
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10:15 |
MM 14.1 |
Performance of pseudopotentials in chemically diverse materials — •Andris Gulans and Stefan Goedecker
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10:30 |
MM 14.2 |
The contribution has been withdrawn.
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10:45 |
MM 14.3 |
Extracting free energies from local composition fluctuations in solids: Theoretical background and atomistic simulations — Daniel Bitter, Marvin Poul, Guido Schmitz, and •Sebastian Eich
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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
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11:15 |
MM 14.5 |
A general-purpose framework for kinetic Monte-Carlo simulations — •Roya Ebrahimi Viand and Sebastian Matera
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11:30 |
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15 min. break
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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
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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
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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
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12:30 |
MM 14.9 |
Multi-orbital models within the ghost Gutzwiller approximation — •Carlos Mejuto-Zaera and Michele Fabrizio
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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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