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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
 
  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