Dresden 2017 –
wissenschaftliches Programm
HL 62: Electronic-Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond - V
Mittwoch, 22. März 2017, 15:00–18:15, GER 38
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15:00 |
HL 62.1 |
First-principle Linear Response in Real Space — •Honghui Shang, Danilo S. Brambila, Christian Carbogno, Patrick Rinke, and Matthias Scheffler
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15:15 |
HL 62.2 |
Anharmonic Vibrations in Solids: Why and When Going Beyond Perturbative Treatments is Necessary — •Hagen-Henrik Kowalski, Maja-Olivia Lenz, Christian Carbogno, and Matthias Scheffler
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15:30 |
HL 62.3 |
Anharmonic and Quantum Fluctuations in Molecular Crystals from Ab Initio Simulations — •Mariana Rossi and Michele Ceriotti
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15:45 |
HL 62.4 |
Exact solutions and approximations in the exact factorization of the electron-nuclear wavefunction — •Graeme Gossel and Neepa Maitra
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16:00 |
HL 62.5 |
Insight into time-propagation TDDFT excitations via Kohn–Sham decomposition — •Tuomas P. Rossi, Mikael Kuisma, Martti J. Puska, Risto M. Nieminen, and Paul Erhart
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16:15 |
HL 62.6 |
Gauge-invariant Magnetic Properties from Time-Dependent Current-Density-Functional Theory — •Nathaniel Raimbault, Paul de Boeij, Pina Romaniello, and Arjan Berger
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16:30 |
HL 62.7 |
Calculation of charge transfer integrals using constrained-DFT — •Tobias Lettmann and Nikos Doltsinis
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16:45 |
HL 62.8 |
Towards ultra long-range ab-initio calculations — •Tristan Müller, Sangeeta Sharma, Eberhard K.U. Gross, and John K. Dewhurst
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17:00 |
HL 62.9 |
Local density fitting within a Gaussian and plane waves scheme for large-scale density functional theory calculations — •Dorothea Golze, Marcella Iannuzzi, and Jürg Hutter
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17:15 |
HL 62.10 |
From the Electron Localization Function to a Coalescent-Pair Locator — •Stefano Pittalis, Daniele Varsano, Alain Delgado, and Carlo Andrea Rozzi
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17:30 |
HL 62.11 |
Band structure interpolation via maximally localized Wannier functions implemented in LAPW+lo basis — •Sebastian Tillack, Andris Gulans, and Claudia Draxl
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17:45 |
HL 62.12 |
Chemical insight from Fermi-Löwdin orbitals — •Torsten Hahn, Sebastian Schwalbe, Simon Liebing, Jens Kortus, and Mark Pederson
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18:00 |
HL 62.13 |
Conditions for describing triplet states in reduced density matrix functional theory — Iris Theophilou, Nektarios N. Lathiotakis, and •Nicole Helbig
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