O 79: Focus Session: Frontiers of Electronic-Structure Theory VI (joint session O/HL)
Donnerstag, 30. März 2023, 10:30–12:45, TRE Ma
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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
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10:45 |
O 79.2 |
The contribution has been withdrawn.
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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
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11:30 |
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15 min. break
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11:45 |
O 79.4 |
Fully Anharmonic Electronic Transport Coefficients from Temperature-dependent Spectral Functions — •Jingkai Quan, Matthias Scheffler, and Christian Carbogno
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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
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12:15 |
O 79.6 |
Anharmonic Fingerprints from THz Modes of Polyacene Crystals — •Paolo Lazzaroni, Shubham Sharma, and Mariana Rossi
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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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