O 92: Electronic Structure Theory
Donnerstag, 20. März 2025, 15:00–18:15, H25
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15:00 |
O 92.1 |
Electronic and Optical properties of K-Sb and Na-Sb binary crystals from ab initio many-body theory — •Richard Schier and Caterina Cocchi
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15:15 |
O 92.2 |
Automated Wannier functions inspired by topological quantum chemistry — •Stepan S. Tsirkin
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15:30 |
O 92.3 |
Learning conductance of aromatic and antiaromatic molecular junctions — •Mohammad Ali Mohammadi Keshtan and Hector Vazquez
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15:45 |
O 92.4 |
Electronic excitations in nanostructures from the Bethe-Salpeter equation — •Maximilian Graml, Štěpán Marek, and Jan Wilhelm
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16:00 |
O 92.5 |
Electronic Coupling on Surfaces from First-Principles: Chemisorped Systems — •Simiam Ghan and Jens Nørskov
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16:15 |
O 92.6 |
Enhancing structure relaxation with machine-learned interatomic potentials — Sudarshan Vijay, Martijn Marsman, Georg Kresse, and •Martin Schlipf
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16:30 |
O 92.7 |
Constrained Density Functional Theory with Numeric Atomic Orbitals — •Tavinder Singh and Harald Oberhofer
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16:45 |
O 92.8 |
Efficient Phonon Dispersions of 2D Films by Extension of DFPT in FLAPW Method FLEUR to Film Geometry. — •Thomas Bornhake, Alexander Neukirchen, Gregor Michalicek, Daniel Wortmann, Gustav Bihlmayer, and Stefan Blügel
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17:00 |
O 92.9 |
Excitations in oxides: from bits to qubits — •Vijaya Begum-Hudde, Yi-Ting Lee, Barbara Jones, and Andre Schleife
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17:15 |
O 92.10 |
Electronic band structure at finite temperature: A unifying approach that incorporates electron-electron and electron-vibration interactions — •Min-Ye Zhang, Xinguo Ren, and Matthias Scheffler
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17:30 |
O 92.11 |
Electronic and optical properties of computationally predicted Na-K-Sb crystals — •Chung Xu, Richard Schier, and Caterina Cocchi
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17:45 |
O 92.12 |
Thermal dependence of conductance in short pi-conjugated single-molecule junctions — •Václav Kubíček and Hector Vazquez
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18:00 |
O 92.13 |
Comparison of non-equilibrium Green function and wave packet methods for studying the CISS effect — •Thibaut Lacroix, Clemens Vittmann, Jaemin Lim, Susana F. Huelga, and Martin B. Plenio
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