O 65: Electronic Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond
Tuesday, March 21, 2017, 18:30–20:30, P2-OG4
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18:30 |
O 65.1 |
Angular projection potentials for density functional calculations — •Rudolf Zeller
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18:30 |
O 65.2 |
DFPT within the All-Electron FLAPW Method: Application to Phonons — •Christian-Roman Gerhorst, Markus Betzinger, Gustav Bihlmayer, and Stefan Blügel
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18:30 |
O 65.3 |
The contribution has been withdrawn.
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18:30 |
O 65.4 |
Numerical improvements of Fermi-Löwdin orbital self-interaction correction — •Lenz Fiedler, Torsten Hahn, Charlotte Vogelbusch, and Jens Kortus
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18:30 |
O 65.5 |
Electronic and Magnetism Properties of Vacancy-Defected, Fluorine Doped and Adsorption upon MO3 (M= Cr, Mo, W) Surface: a first-principles study — •Masoud Mansouri and Tahereh Mahmoodi
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18:30 |
O 65.6 |
An Investigation of Group V dopants in Silicon using Linear Scaling DFT — •Jack Poulton and David Bowler
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18:30 |
O 65.7 |
Deciphering chemical bonding with Fermi-Löwdin orbitals — •Torsten Hahn, Sebastian Schwalbe, Jens Kortus, and Mark Pederson
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18:30 |
O 65.8 |
Binding energy curves for diatomic molecules obtained by FLO-SIC DFT — •Simon Liebing, Sebastian Schwalbe, Torsten Hahn, Jens Kortus, and Mark Roger Pederson
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18:30 |
O 65.9 |
Groundstates of the ternary clathrate Ba8 Nix Ge46−x−y y obtained with an iterative cluster expansion approach — •Martin Kuban, Santiago Rigamonti, Maria Troppenz, and Claudia Draxl
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18:30 |
O 65.10 |
The inapplicability of exact constraints, and a minimal two-parameter DFT+U generalisation, for self-interaction error correction — •Glenn Moynihan, Gilberto Teobaldi, and David D. O’Regan
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18:30 |
O 65.11 |
A Hubbard U based correction method for exciton binding in neutral excitations: TDDFT+U — •Okan K. Orhan and David D. O’Regan
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18:30 |
O 65.12 |
Implementation of Electron-Phonon Coupling in the KKR Formalism and its Applications to Simple Metals — Carsten Eberhard Mahr, •Michael Czerner, Christian Franz, and Christian Heiliger
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