O 4: Frontiers of Electronic-Structure Theory: Focus on the Interface Challenge I (joint session O/CPP/DS/TT)
Montag, 1. April 2019, 10:30–13:00, H9
First-principles electronic structure calculations have become an indispensable tool in many research areas where materials surfaces or interfaces play a central role. Corresponding calculations provide insight into catalytic mechanisms, interfacial ionic and charge transport in batteries or solar cells, materials degradation through corrosion or wear, and many other highly relevant application areas. Despite this prolific use, corresponding calculations face multiple issues. While the invited lectures will have a focus on this interface challenge, the symposium will also cover the general field of computational materials science and electronic-structure theory.
Organizers: Jens Nørskov (Technical University of Denmark), Karsten Reuter (Technical University Munich), and Matthias Scheffler (Fritz Haber Institute of the Max Planck Society, Berlin)
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10:30 |
O 4.1 |
Topical Talk:
Scaling relations and beyond for kinetic Monte Carlo models in heterogeneous catalysis — •Mie Andersen
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11:00 |
O 4.2 |
The Teacher and the Student: Exchange-Correlation Energy Densities from Quantum Chemistry and Machine-Learning — •Johannes T. Margraf, Christian Kunkel, and Karsten Reuter
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11:15 |
O 4.3 |
Self-Interaction Corrected SCAN for Molecules and Solids: All-Electron Implementation with Numerical Atom-Centered Basis Functions — •Sheng Bi, Igor Ying Zhang, Christian Carbogno, and Matthias Scheffler
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11:30 |
O 4.4 |
Progress in Fermi-Löwdin orbital self-interaction correction to DFT — •Torsten Hahn, Sebastian Schwalbe, and Jens Kortus
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11:45 |
O 4.5 |
Time evolution of the natural occupation numbers — •Carlos Benavides-Riveros and Miguel A. L. Marques
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12:00 |
O 4.6 |
Nonempricial hybrid functionals constructed through adjustable potential probes for band gap predictions of extended systems — •Thomas Bischoff, Igor Reshetnyak, and Alfredo Pasquarello
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12:15 |
O 4.7 |
Quantum-mechanical relation between atomic dipole polarizability and van der Waals radius — •Dmitry Fedorov, Mainak Sadhukhan, Martin Stöhr, and Alexandre Tkatchenko
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12:30 |
O 4.8 |
impact of continuum electronic states on van der Waals dispersion interactions — •Mohammad Reza Karimpour, Dmitry Fedorov, and Alexandre Tkatchenko
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12:45 |
O 4.9 |
Relation between the van der Waals radius and higher-order atomic polarizabilities — •Ornella Vaccarelli, Dmitry Fedorov, and Alexandre Tkatchenko
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