This tutorial specifically plans to cover the use of different levels of theory: DFT, post Hartree-Fock methods, classical Hamiltonians, and hybrid QM/MM simulations. It intends 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 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 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 the NCCR MARVEL.
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.
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:
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