Deadline Extended: Density Functional Theory Based Tight Binding Methods

The application deadline is extended until June 8th, 2016.

Density Functional Theory Based Tight Binding Methods
19/07/2016 - 22/07/2016

http://ictp-ecar.org/events/dftb/

Computational techniques have proven to provide indispensable insights into the properties of materials and phenomena associated with their design, synthesis and processing and have expanded our understanding significantly. The density functional based tight binding (DFTB) method is based on expansions of the Kohn-Sham total energy in density functional theory (DFT) with respect to charge density fluctuations. Furthemore, by self consistent redistribution of charges (SCC), DFTB can be successfully applied to problems, where deficiencies within standard tight binding approach become obvious. As a result, fairly accurate simulations of large systems and long time scales can be achieved with DFTB.
Using DFTB, one can include spin polarization, charged systems, long range interactions, quantum mechanics-molecular mechanics coupled simulations, time dependent simulations, Green’s function approach for calculating quasiparticle energies (GW), and nonequilibrium Green’s function method for quantum transport (NEGF).
During the workshop, lectures presenting the theoretical framework will be complemented with hands-on sessions and experts will present their recent works using the DFTB methodology.
The participant profile is fourth year undergraduate or garduate students of physics, chemistry and materials science, researchers involved in computational condensed matter physics, computational materials science, computational chemistry.

Organizers

    Bálint Aradi, University of Bremen
    Thomas Frauenheim, University of Bremen
    Benjamin Hourahine, University of  Strathclyde
    Gabriele Penazzi, University of Bremen
    Cem Sevik,  Anadolu University
    Hâldun Sevinçli, Izmir Institute of Technology