Berlin 2018 –
wissenschaftliches Programm
O 28: Electronic Structure Theory: General I
Dienstag, 13. März 2018, 10:30–13:15, MA 141
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10:30 |
O 28.1 |
ELPA-AEO: improvements to the eigensolver targetting electronic-structure theory — Andreas Marek, Hermann Lederer, Christian Carbogno, Matthias Scheffler, Lydia Nemec, •Christoph Scheurer, and Karsten Reuter
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10:45 |
O 28.2 |
An adaptive approach to solid-state QM/MM embedding — •Jakob Filser, Karsten Reuter, and Harald Oberhofer
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11:00 |
O 28.3 |
A new design principle for embedded cluster models? Embedded-cluster calculations of surface oxygen vacancies at TiO2. — •Matthias Kick, Karsten Reuter, and Harald Oberhofer
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11:15 |
O 28.4 |
On the Nature of Self-Consistency in Density Functional Theory — •Nick Woods, Mike Payne, and Phil Hasnip
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11:30 |
O 28.5 |
The Kohn-Sham gap as example for an explicit density functional — •Martin Panholzer, Matteo Gatti, and Lucia Reining
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11:45 |
O 28.6 |
Calculation of molecular conductance "on the fly" for thousands of junction geometries — •Hector Vazquez
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12:00 |
O 28.7 |
Band alignment at insulator/semiconductor interfaces through advanced electronic-structure calculations — •Thomas Bischoff, Igor Reshetnyak, and Alfredo Pasquarello
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12:15 |
O 28.8 |
Electronic and transport properties of the thermoelectric Mg2X (X=Si,Ge,Sn) substitutional alloys — •Juan Guerra, Carsten Mahr, Marcel Giar, Michael Czerner, and Christian Heiliger
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12:30 |
O 28.9 |
The contribution has been withdrawn.
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12:45 |
O 28.10 |
Energy gaps of low-dimensional many-electron systems from Kohn-Sham quantities: Exchange-only approximations — •Alberto Guandalini, Carlo Andrea Rozzi, Esa Räsänen, and Stefano Pittalis
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13:00 |
O 28.11 |
Importance of spin-orbit and on-site Coulomb interactions on the electronic structure and lattice dynamics of thorium and actinium — •Lukas Kyvala and Dominik Legut
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