O 11: Electronic Structure Theory
Montag, 5. September 2022, 15:00–16:30, H6
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15:00 |
O 11.1 |
Quantum Nuclear Effects in Thermal Transport of Semiconductors and Insulators — •Hagen-Henrik Kowalski, Matthias Scheffler, Mariana Rossi, and Christian Carbogno
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15:15 |
O 11.2 |
Volume Dependence of Excitation Energies of Sodium Clusters in GW — •Štěpán Marek and Richard Korytár
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15:30 |
O 11.3 |
Ab initio phonon self-energies: To screen, or not to screen — •Jan Berges, Nina Girotto, Tim Wehling, Nicola Marzari, and Samuel Poncé
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15:45 |
O 11.4 |
Implementation of DFT+U+J and the minimum-tracking linear response method for polaron formation modeling — •Ziwei Chai, Karsten Reuter, Harald Oberhofer, and Limin Liu
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16:00 |
O 11.5 |
Signatures of molecular conformation in the evolution of DFT-based single molecule conductance — •Hector Vazquez
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16:15 |
O 11.6 |
Spectral properties and thermodynamics of correlated metals via the algorithmic inversion of dynamical potentials — •Tommaso Chiarotti, Andrea Ferretti, and Nicola Marzari
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