O 50: Frontiers of Electronic Structure Theory: Focus on Artificial Intelligence Applied to Real Materials 2
Mittwoch, 7. September 2022, 15:00–18:00, S054
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15:00 |
O 50.1 |
Automating the Generation of Linearized Augmented Planewave Basis Functions — •Hannah Kleine, Sven Lubeck, Andris Gulans, and Claudia Draxl
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15:15 |
O 50.2 |
Hybrid Density-Functional Theory at the Limit: All-electron Exact Exchange beyond 10,000 Atoms — Florian Merz, •Sebastian Kokott, Christian Carbogno, Yi Yao, Markus Rampp, Matthias Scheffler, and Volker Blum
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15:30 |
O 50.3 |
Studying nuclear quantum effects on water splitting at a charged interface — •Karen Fidanyan and Mariana Rossi
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15:45 |
O 50.4 |
All-Electron BSE@GW Method for K-Edge Core Electron Excitation Energies — •Yi Yao, Dorothea Golze, Patrick Rinke, Volker Blum, and Yosuke Kanai
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16:00 |
O 50.5 |
Hybrid excitations at the interface between MoS2 monolayer and organic molecules from first-principle calculation — •Ignacio Gonzalez Oliva, Fabio Caruso, Pasquale Pavone, and Claudia Draxl
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16:15 |
O 50.6 |
Mott Metal-Insulator Transition from Steady-State Density Functional Theory — •David Jacob, Gianluca Stefanucci, and Stefan Kurth
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16:30 |
O 50.7 |
The contribution has been moved to DS 19.5/CPP 30.5.
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16:45 |
O 50.8 |
Incorporating First-Principles Electronic Friction in Instanton Rate Theory — •Yair Litman, Eszter S. Pos, Connor L. Box, Rocco Martinazzo, Reinhard J. Maurer, and Mariana Rossi
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17:00 |
O 50.9 |
Real-Time Time-Dependent Density Functional Theory within the FHI-aims code — Joscha Hekele, Yi Yao, Volker Blum, Yosuke Kanai, and •Peter Kratzer
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17:15 |
O 50.10 |
Ab initio study of many-body interacting nonlinear optical photoconductivity tensors — •Peio Garcia-Goiricelaya, Jyoti Krishna, and Julen Ibañez-Azpiroz
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17:30 |
O 50.11 |
Electron-phonon drag in MgB2 — •Nakib Protik and Claudia Draxl
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17:45 |
O 50.12 |
Ab initio simulations of vibrational sum frequency generation without molecular decomposition — •Paolo Lazzaroni, Alan Lewis, and Mariana Rossi
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