3rd cp2k tutorial

marci marc... at pci.uzh.ch
Thu Feb 21 17:11:23 CET 2013

          ETH - Zurich (Switzerland), June 17-21, 2013

The 3rd CP2K tutorial aims at introducing researchers in the field of
molecular simulations to the broad collection of computational tools
implemented within the CP2K program package, also encouraging modular,
flexible, and problem oriented thinking while using them.

We specifically plan to cover the use of different levels of theory:
ab-initio DFT, classical Hamiltonians, semi-empirical NDDO and hybrid
QM/MM simulations. In a second step, we intend to demonstrate
how to apply those levels of theory to several methods - provided by
CP2K- for the calculation of properties of materials and for exploring 
and free energy surfaces to characterize
molecular reactions or physical phenomena. In particular: molecular
dynamics, band methods, ionic relaxation methods, vibrational analysis,
vibrational and electronic spectroscopy, meta-dynamics, and other tools
for  free energy calculations.

Although brief introductions will be provided, both for the different
levels of theory and for the explorative tools, emphasis will be placed
on their practical usage and the relevant implementation details in CP2K.
Therefore, this tutorial deliberately targets researchers with
experience in fields where the presented techniques are well established,
and who already possess a strong background in computational chemistry or

The tutorial is organized and financed by CECAM.
There is no participation fee. Accommodation is provided to all 

The number of participants is restricted to a maximum of 25 attendees.
Selection will be performed on the basis of the personal curriculum.
A working knowledge of UNIX/Linux systems is mandatory.
The participants will be selected only after the application deadline.
Upon request, for candidates who need an earlier answer on the possibility 
to attend the
tutorial - e.g. in order to apply for a VISA - an exception can be done.

Applications, complete of a motivation letter and a short CV, should be
submitted through the CECAM web-site:
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