ANNOUNCEMENT 4th CP2K CECAM TUTORIAL
Marcella Iannuzzi
marci... at gmail.com
Thu May 7 11:10:52 UTC 2015
ANNOUNCEMENT 4th CP2K CECAM TUTORIAL
ETH - Zurich (Switzerland), August 31st - September 4th, 2015
http://www.cecam.org/workshop-1122.html
The 4th 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: DFT,
post Hartree-Fock methods, classical Hamiltonians, and hybrid QM/MM
simulations. 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 potential
and free energy surfaces to characterise 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 some
experience in the fields where the presented techniques are well
established, and who already possess a background in computational
chemistry or
physics.
The tutorial is organized and financed by CECAM and NCCR Materials'
Revolution: Computational Design and Discovery of Novel Materials
<http://www.sbfi.admin.ch/php/modules/mediamanager/sendobject.php?lang=en&download=NHzLpZeg7t,lnJ6IzdeIp96km56VlmVumZtOqdayYLGH4tjTy4am06iDf76Af4SN0NTY0oau3aWWpI3J1JWn6A-->
.
There is no participation fee. Accommodation is provided to all
participants.
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.
*DEADLINE FOR SUBSCRIPTION IS JUNE 26th, 2015*
Applications, complete of a motivation letter and a short CV, should be
submitted through the CECAM web-site:
http://www.cecam.org/workshop-1122.html
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