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Regensburg 2022 – scientific programme

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O: Fachverband Oberflächenphysik

O 11: Electronic Structure Theory

Monday, September 5, 2022, 15:00–16:30, H6

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
15:15 O 11.2 Volume Dependence of Excitation Energies of Sodium Clusters in GW — •Štěpán Marek and Richard Korytár
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
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
16:00 O 11.5 Signatures of molecular conformation in the evolution of DFT-based single molecule conductance — •Hector Vazquez
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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