TT 28: Electronic-Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond - III (joint session DS, HL, MA, MM, O, TT, organized by O)
Dienstag, 21. März 2017, 10:30–13:00, GER 38
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10:30 |
TT 28.1 |
Hauptvortrag:
Including spin effects in the strong-coupling limit of DFT — •Paola Gori-Giorgi, Juri Grossi, Derk Pieter Kooi, Klaas Giesbertz, Michael Seidl, Aron Cohen, and Paula Mori-Sanchez
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11:00 |
TT 28.2 |
Strong correlation from the Random Phase Approximation and beyond — •Thomas Olsen and Kristian Thygesen
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11:15 |
TT 28.3 |
Surface and adsorption energy calculations within the random phase approximation — •Per Schmidt and Kristian Thygesen
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11:30 |
TT 28.4 |
Large-scale cubic-scaling RPA correlation energy calculations using a Gaussian basis — •Jan Wilhelm and Jürg Hutter
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11:45 |
TT 28.5 |
Semi-local exchange functionals showing ultranonlocal response: the hope to replace exact exchange — •Thilo Aschebrock and Stephan Kümmel
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12:00 |
TT 28.6 |
(De)stabilizing dispersion interactions via external electric charges — •Andrii Kleshchonok and Alexandre Tkatchenko
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12:15 |
TT 28.7 |
An optimisability proof for self-consistent constrained DFT, and its implications for constraint-based self-interaction error correction — Glenn Moynihan, Gilberto Teobaldi, and •David D. O’Regan
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12:30 |
TT 28.8 |
Density-based local hybrid functional for interfaces — •Pedro Borlido, Silvana Botti, and Miguel Marques
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12:45 |
TT 28.9 |
On the hunt for better functionals in DFT: a new quantum embedding scheme — •Uliana Mordovina, Teresa E. Reinhard, Heiko Appel, and Angel Rubio
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