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Berlin 2018 – scientific programme

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O: Fachverband Oberflächenphysik

O 28: Electronic Structure Theory: General I

Tuesday, March 13, 2018, 10:30–13:15, MA 141

10:30 O 28.1 ELPA-AEO: improvements to the eigensolver targetting electronic-structure theoryAndreas Marek, Hermann Lederer, Christian Carbogno, Matthias Scheffler, Lydia Nemec, •Christoph Scheurer, and Karsten Reuter
10:45 O 28.2 An adaptive approach to solid-state QM/MM embedding — •Jakob Filser, Karsten Reuter, and Harald Oberhofer
11:00 O 28.3 A new design principle for embedded cluster models? Embedded-cluster calculations of surface oxygen vacancies at TiO2. — •Matthias Kick, Karsten Reuter, and Harald Oberhofer
11:15 O 28.4 On the Nature of Self-Consistency in Density Functional Theory — •Nick Woods, Mike Payne, and Phil Hasnip
11:30 O 28.5 The Kohn-Sham gap as example for an explicit density functional — •Martin Panholzer, Matteo Gatti, and Lucia Reining
11:45 O 28.6 Calculation of molecular conductance "on the fly" for thousands of junction geometries — •Hector Vazquez
12:00 O 28.7 Band alignment at insulator/semiconductor interfaces through advanced electronic-structure calculations — •Thomas Bischoff, Igor Reshetnyak, and Alfredo Pasquarello
12:15 O 28.8 Electronic and transport properties of the thermoelectric Mg2X (X=Si,Ge,Sn) substitutional alloys — •Juan Guerra, Carsten Mahr, Marcel Giar, Michael Czerner, and Christian Heiliger
  12:30 O 28.9 The contribution has been withdrawn.
12:45 O 28.10 Energy gaps of low-dimensional many-electron systems from Kohn-Sham quantities: Exchange-only approximations — •Alberto Guandalini, Carlo Andrea Rozzi, Esa Räsänen, and Stefano Pittalis
13:00 O 28.11 Importance of spin-orbit and on-site Coulomb interactions on the electronic structure and lattice dynamics of thorium and actinium — •Lukas Kyvala and Dominik Legut
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