Dresden 2017 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 78: Electronic Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond - V

Mittwoch, 22. März 2017, 15:00–18:15, GER 38

15:00 O 78.1 First-principle Linear Response in Real Space — •Honghui Shang, Danilo S. Brambila, Christian Carbogno, Patrick Rinke, and Matthias Scheffler
15:15 O 78.2 Anharmonic Vibrations in Solids: Why and When Going Beyond Perturbative Treatments is Necessary — •Hagen-Henrik Kowalski, Maja-Olivia Lenz, Christian Carbogno, and Matthias Scheffler
15:30 O 78.3 Anharmonic and Quantum Fluctuations in Molecular Crystals from Ab Initio Simulations — •Mariana Rossi and Michele Ceriotti
15:45 O 78.4 Exact solutions and approximations in the exact factorization of the electron-nuclear wavefunction — •Graeme Gossel and Neepa Maitra
16:00 O 78.5 Insight into time-propagation TDDFT excitations via Kohn–Sham decomposition — •Tuomas P. Rossi, Mikael Kuisma, Martti J. Puska, Risto M. Nieminen, and Paul Erhart
16:15 O 78.6 Gauge-invariant Magnetic Properties from Time-Dependent Current-Density-Functional Theory — •Nathaniel Raimbault, Paul de Boeij, Pina Romaniello, and Arjan Berger
16:30 O 78.7 Calculation of charge transfer integrals using constrained-DFT — •Tobias Lettmann and Nikos Doltsinis
16:45 O 78.8 Towards ultra long-range ab-initio calculations — •Tristan Müller, Sangeeta Sharma, Eberhard K.U. Gross, and John K. Dewhurst
17:00 O 78.9 Local density fitting within a Gaussian and plane waves scheme for large-scale density functional theory calculations — •Dorothea Golze, Marcella Iannuzzi, and Jürg Hutter
17:15 O 78.10 From the Electron Localization Function to a Coalescent-Pair Locator — •Stefano Pittalis, Daniele Varsano, Alain Delgado, and Carlo Andrea Rozzi
17:30 O 78.11 Band structure interpolation via maximally localized Wannier functions implemented in LAPW+lo basis — •Sebastian Tillack, Andris Gulans, and Claudia Draxl
17:45 O 78.12 Chemical insight from Fermi-Löwdin orbitals — •Torsten Hahn, Sebastian Schwalbe, Simon Liebing, Jens Kortus, and Mark Pederson
18:00 O 78.13 Conditions for describing triplet states in reduced density matrix functional theoryIris Theophilou, Nektarios N. Lathiotakis, and •Nicole Helbig
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