The two days tutorial precedes the CECAM Workshop on "High Performance
Models for Charge Transport in Large Scale Materials System". It aims to
give a theoretical and practical introduction into atomistic electron
transport simulations. It contains lectures on Density Functional Theory
and Density Functional Tight Binding as well as on the equilibrium and
the non-equilibrium Greens function formalism for calculating electron
transport phenomena in various materials. The lectures are immediately
followed by practical hands-on sessions, where participants can apply
and deepen the acquired theoretical knowledge by calculating various
ground state and electron transport properties in selected materials
systems via quantum mechanical simulations. The DFTB+ program [1,2]
extended with the libNEGF [3,4] library will be used as a simulation
tool, since it allows fast and efficient quantum mechanical electron
transport simulations at high accuracy. The participants will be
supervised by the main developers of DFTB+ and libNEGF in order to
enable and to motivate direct discussions between developers and users.

[1] B. Aradi, B. Hourahine, and Th. Frauenheim. DFTB+, J. Phys. Chem. A,
111(26):5678, 2007. 39, 54
[2] http://www.dftb-plus.info
[3] A. Pecchia, L. Salvucci, G. Penazzi and A. Di Carlo, New Journal of
Physics 10, 065022 (2008).
[4] https://bitbucket.org/pecchia/libnegf