High performance models for charge transport in large scale materials systems
University of Bremen, Germany
Organisers
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
References
Balint Aradi (University of Bremen) - Organiser & speaker
Thomas Frauenheim (University of Bremen) - Organiser
Italy
Alessandro Pecchia (CNR-ISMN, Rome) - Organiser & speaker
United Kingdom
Benjamin Hourahine (University of Strathclyde) - Organiser & speaker