Dresden 2017 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 65: Electronic Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond

Dienstag, 21. März 2017, 18:30–20:30, P2-OG4

18:30 O 65.1 Angular projection potentials for density functional calculations — •Rudolf Zeller
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
  18:30 O 65.3 The contribution has been withdrawn.
18:30 O 65.4 Numerical improvements of Fermi-Löwdin orbital self-interaction correction — •Lenz Fiedler, Torsten Hahn, Charlotte Vogelbusch, and Jens Kortus
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
18:30 O 65.6 An Investigation of Group V dopants in Silicon using Linear Scaling DFT — •Jack Poulton and David Bowler
18:30 O 65.7 Deciphering chemical bonding with Fermi-Löwdin orbitals — •Torsten Hahn, Sebastian Schwalbe, Jens Kortus, and Mark Pederson
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
18:30 O 65.9 Groundstates of the ternary clathrate Ba8 Nix Ge46−xy y obtained with an iterative cluster expansion approach — •Martin Kuban, Santiago Rigamonti, Maria Troppenz, and Claudia Draxl
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
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
18:30 O 65.12 Implementation of Electron-Phonon Coupling in the KKR Formalism and its Applications to Simple MetalsCarsten Eberhard Mahr, •Michael Czerner, Christian Franz, and Christian Heiliger
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