SKM 2023 –
wissenschaftliches Programm
MM 19: Development of Computational Methods: Simulation Methods – Theory
Dienstag, 28. März 2023, 14:15–15:30, SCH A 251
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14:15 |
MM 19.1 |
Multi-methodological study of temperature trends in Mössbauer effect in beta-Sn — •Martin Friák, Nikolas Masničák, Oldřich Schneeweiss, Pavla Roupcová, Alena Michalcová, Šárka Msallamová, and Mojmír Šob
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14:30 |
MM 19.2 |
Increasing the Diversity of One-Sided Transition State Searches with Biasing Potentials — •Nils Gönnheimer, King Chun Lai, Karsten Reuter, and Johannes T. Margraf
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14:45 |
MM 19.3 |
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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15:00 |
MM 19.4 |
Automated Wannierizations — •Junfeng Qiao, Giovanni Pizzi, and Nicola Marzari
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15:15 |
MM 19.5 |
Higher-order finite difference method for accurate calculation of Wannier centers and position matrix elements — •Minsu Ghim, Jae-Mo Lihm, and Cheol-Hwan Park
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