Regensburg 2019 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 92: Electronic Structure Theory

Freitag, 5. April 2019, 10:30–12:45, H5

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
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
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
11:15 O 92.4 Exploring the Molecular Density-Density Response Function for Inter-Molecular Interactions — •Christian Dreßler, Arne Scherrer, and Daniel Sebastiani
11:30 O 92.5 Electronic and conducting properties of single molecules with N-heterocyclic carbene terminationsEnrique Montes and •Hector Vazquez
11:45 O 92.6 Adsorption site-selectivity in single-molecule junctions — •Enrique Montes and Hector Vazquez
12:00 O 92.7 Exact exchange-correlation kernels for optical spectra — •Mike Entwistle and Rex Godby
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
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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