Session 8: Molecular Devices and Ab-initio Methods
Chairperson: P. Lugli
10:45 | Beyond the local density approximation (Invited) G. Kresse and J. Hafner University of Vienna, Austria | ||
11:15 | Heat Dissipation and Non-equilibrium Phonon Distributions in Molecular Devices A. Pecchia, A. Gagliardi1, T. Frauenheim1, and A. Di Carlo University of Rome Tor Vergata, Italy 1Universität Paderborn, Germany | ||
11:30 | Tight-Binding Calculations of Ge-nanowire Bandstructures M. Bescond1, N. Cavassilas, K. Nehari, and M. Lannoo L2MP, CNRS, France 1IMEP, CNRS, France | ||
11:45 | GW Corrections of Energy Bandgaps for Coherent Transport Across Molecular Junctions A. Pecchia, A. Gagliardi1, T. Niehaus1, T. Frauenheim1, and A. Di Carlo University of Rome Tor Vergata, Italy 1Universität Paderborn, Germany | ||
12:00 | Multi-scale Approaches in Computational Materials Science P. Weinberger TU Vienna, Austria |
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12:15 | Convergence of Density Functional Iterative Procedures with a Newton-Raphson Algorithm J. Jerome, L. Ye, P. Sievert, I. Kim, and A. Freeman Northwestern University, USA |