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16:00 |
O 51.1 |
Topical Talk:
Screening high throughput density functional theory calculations using simplified models. — •Georg K. H. Madsen, Ingo Opahle, Alessandro Parma, Eunan J. McEniry, and Ralf Drautz
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16:30 |
O 51.2 |
Tight-binding scale-bridging calculations for steel research — •Nicholas Hatcher, Georg K H Madsen, and Ralf Drautz
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16:45 |
O 51.3 |
Local atomic energies from optimal atomic orbitals — •Björn Lange, Christoph Freysoldt, and Jörg Neugebauer
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17:00 |
O 51.4 |
Environmental linear-scaling tight-binding for multicomponent metallic alloys — •Eunan J. McEniry, Georg K. H. Madsen, and Ralf Drautz
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17:15 |
O 51.5 |
Spontaneous Electric Polarisation from a Classical Perspective. — •Paul Tangney
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17:30 |
O 51.6 |
Potential energy surface of BaTiO3 explored with density-functional theory and classical force fields — •Joseph Fallon, David McComb, Arash Mostofi, and Paul Tangney
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17:45 |
O 51.7 |
Efficient Oscillator-Based Approach for Polarizability and van der Waals Interactions — •Vivekanand Gobre, Robert A. Distasio Jr., Roberto Car, Matthias Scheffler, and Alexandre Tkatchenko
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18:00 |
O 51.8 |
Van der Waals interactions in Density Functional Theory and Linear-scaling Density Functional Theory — •Lampros Andrinopoulos, Nicholas D. M. Hine, and Arash A. Mostofi
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18:15 |
O 51.9 |
Microscopic van der Waals Interactions with Localized and Metallic States — •Victor Gonzalo Ruiz, Matthias Scheffler, and Alexandre Tkatchenko
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18:30 |
O 51.10 |
Self-Consistent Density Functional Including Long-Range van der Waals Interactions — •Nicola Ferri, Robert A. Distasio JR., Roberto Car, Matthias Scheffler, and Alexandre Tkatchenko
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18:45 |
O 51.11 |
Many-Body van der Waals Interactions from Isotropically Damped Coupled Quantum Harmonic Oscillators — •Alberto Ambrosetti, Robert A. DiStasio Jr., and Alexandre Tkatchenko
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19:00 |
O 51.12 |
Interplay between H bond symmetrization and spin transition in є-FeOOH: insights from first principles — •Carmen Quiroga and Rossitza Pentcheva
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19:15 |
O 51.13 |
From spheres to iso: Implementing implicit solvation in FHI-aims — •Ran Jia, Chunsheng Liu, Daniel Berger, Harald Oberhofer, and Karsten Reuter
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