O 92: Electronic Structure Theory
Freitag, 5. April 2019, 10:30–12:45, H5
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10:30 |
O 92.1 |
Defining the Correlated Subspace in Hubbard-Corrected DFT using Boys Projector Functions — •Hanna Türk, Matthias Kick, Georg Michelitsch, Karsten Reuter, and Harald Oberhofer
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10:45 |
O 92.2 |
First-Principles Study of Cation Distribution and Elec- tron Solvation in Alkali-Metal Doped Zeolites — •Debalaya Sarker, Matthias Scheffler, and Sergey V Levchenko
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11:00 |
O 92.3 |
All-electron FLAPW Realization of DFPT: 2nd-order Quantities and Dynamical Matrix — •Christian-Roman Gerhorst, Markus Betzinger, Daniel Aaron Klüppelberg, Gustav Bihlmayer, and Stefan Blügel
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11:15 |
O 92.4 |
Exploring the Molecular Density-Density Response Function for Inter-Molecular Interactions — •Christian Dreßler, Arne Scherrer, and Daniel Sebastiani
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11:30 |
O 92.5 |
Electronic and conducting properties of single molecules with N-heterocyclic carbene terminations — Enrique Montes and •Hector Vazquez
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11:45 |
O 92.6 |
Adsorption site-selectivity in single-molecule junctions — •Enrique Montes and Hector Vazquez
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12:00 |
O 92.7 |
Exact exchange-correlation kernels for optical spectra — •Mike Entwistle and Rex Godby
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12:15 |
O 92.8 |
Systematic construction of the low-energy effective Hamiltonian from first-principles calculations — •Pilkwang Kim, Ji Hoon Ryoo, and Cheol-Hwan Park
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12:30 |
O 92.9 |
Atomistic study of the gas hydrates using classical molecular dynamics simulations — •Laxman Kumar Kundarapu and Anoop Kishore Vatti
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