DS 4: Focus Session: Frontiers of Electronic-Structure Theory: Correlated Electron Materials I (joint session O/MM/DS/TT/CPP)
Montag, 12. März 2018, 10:30–13:00, HL 001
Exploring, understanding, and describing materials with strong electronic Coulomb correlations remain among the big challenges of modern condensed matter physics. Correlated materials are characterized by an extreme sensitivity to external probes such as pressure or temperature, and slight changes in composition, constraints during the growth process (e.g. by heterostructuring) or off-stoechiometries can significantly alter their properties. While the invited lectures will have a focus on correlated electron materials, the symposium will cover the general field of computational materials science and electronic-structure theory.
Organizers: Silke Biermann, Ecole Polytechnique, Palaiseau cedex, France;
Paul R. Kent, Oak Ridge National Laboratory, USA;
Matthias Scheffler, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin
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10:30 |
DS 4.1 |
How Derivative Discontinuities in the Energy Yield Interatomic Steps in the Exact Kohn-Sham Potential of Density-Functional Theory — •Eli Kraisler, Matthew J. P. Hodgson, Axel Schild, and Eberhard K.U. Gross
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10:45 |
DS 4.2 |
Steps in the exact Kohn-Sham potential of ensemble density-functional theory for excited states and their relation to the derivative discontinuity — •Matthew J. P. Hodgson, Eli Kraisler, Michael T. Entwistle, Axel Schild, and Eberhard K. U. Gross
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11:00 |
DS 4.3 |
Koopmans-compliant functionals: A reliable and efficient tool for the prediction of spectroscopic quantities — •Nicola Colonna, Ngoc Linh Nguyen, Andrea Ferretti, and Nicola Marzari
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11:15 |
DS 4.4 |
Selfconsitent density embedding - a new class of functionals for DFT — •Uliana Mordovina, Teresa E. Reinhard, Heiko Appel, and Angel Rubio
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11:30 |
DS 4.5 |
Pressure dependence of the effective screened Coulomb interactions in transition metal monoxides — •Swarup Kumar Panda, Hong Jiang, and Silke Biermann
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11:45 |
DS 4.6 |
Self-Interaction Corrected SCAN for Molecules: All-Electron Implementation with Numerical Atom-Centered Basis Functions — •Sheng Bi, Igor Ying Zhang, and Matthias Scheffler
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12:00 |
DS 4.7 |
Progress in Fermi-Löwdin orbital self-interaction correction to DFT — •Torsten Hahn, Sebastian Schwalbe, Simon Liebing, Mark Pederson, and Jens Kortus
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12:15 |
DS 4.8 |
First-principles modeling of mixed-valence compounds from extended Hubbard-corrected functionals — •Matteo Cococcioni and Nicola Marzari
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12:30 |
DS 4.9 |
A Kohn-Sham type construction on a lattice with the exact kinetic energy density — •Iris Theophilou, Michael Ruggenthaler, Florian Buchholz, Florian Eich, and Angel Rubio
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12:45 |
DS 4.10 |
Small-Polaron Formation in Polymorphs of Ga2O3 and TiO2 — •Sebastian Kokott, Sergey V. Levchenko, and Matthias Scheffler
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