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SKM 2023 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 17: Focus Session: Frontiers of Electronic-Structure Theory II (joint session O/HL)

Montag, 27. März 2023, 15:00–17:15, TRE Ma

15:00 O 17.1 Topical Talk: Coupled-cluster theory for complex solids made ready — •Andreas Grüneis
15:30 O 17.2 Speedup of structural optimisations using hybrid functionals: Case studies for energy materials — •Daniel Fritsch
15:45 O 17.3 All-Electron Large-Scale Hybrid Density Functional SimulationsFlorian Merz, Andreas Marek, •Sebastian Kokott, Christian Carbogno, Yi Yao, Mariana Rossi, Markus Rampp, Matthias Scheffler, and Volker Blum
  16:00 15 min. break
16:15 O 17.4 A Koopman's compliant exchange correlation potential for semiconductors — •Michael Lorke, Peter Deak, and Thomas Frauenheim
16:30 O 17.5 Accurate and efficient treatment of spin-orbit coupling via second variation employing local orbital basis functions — •Hannah Kleine, Andris Gulans, Sven Lubeck, Cecilia Vona, and Claudia Draxl
16:45 O 17.6 Exact sum-rule approach to polarizability and asymptotic van der Waals functionals -- derivation of exact benchmarks — •Alberto Ambrosetti, John Dobson, Matteo Ricci, and Pier Luigi Silvestrelli
  17:00 O 17.7 The contribution has been withdrawn.
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