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SKM 2023 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 79: Focus Session: Frontiers of Electronic-Structure Theory VI (joint session O/HL)

Donnerstag, 30. März 2023, 10:30–12:45, TRE Ma

10:30 O 79.1 Nailing down charge-density-wave phase-transition temperatures with downfolding approaches — •Arne Schobert, Jan Berges, Michael Sentef, Erik van Loon, Sergey Brener, Mariana Rossi, and Tim Wehling
  10:45 O 79.2 The contribution has been withdrawn.
11:00 O 79.3 Topical Talk: New Opportunities for First Principles Simulations of Thousands of Atoms Using Linear Scaling Density Functional Theory — •Laura Ratcliff
  11:30 15 min. break
11:45 O 79.4 Fully Anharmonic Electronic Transport Coefficients from Temperature-dependent Spectral Functions — •Jingkai Quan, Matthias Scheffler, and Christian Carbogno
12:00 O 79.5 Accurate prediction of vibrational spectra for solid state systems from ab initio molecular dynamics — •Ekin Esme Bas, Thomas Heine, and Dorothea Golze
12:15 O 79.6 Anharmonic Fingerprints from THz Modes of Polyacene Crystals — •Paolo Lazzaroni, Shubham Sharma, and Mariana Rossi
12:30 O 79.7 A first-principles Newns-Anderson chemisorption function applied to ultrafast electron transfer — •Simiam Ghan, Elias Diesen, Christian Kunkel, Karsten Reuter, and Harald Oberhofer
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