CECAM - Workshop details

Organisers

Teodoro Laino (IBM Research, Zurich Research Laboratory)
Juerg Hutter (University of Zurich)
Marcella Iannuzzi (University of Zurich)

Supports

Description

CP2K is a suite of modules, collecting a variety of molecular simulation methods at different levels of accuracy, from ab-initio DFT to classical Hamiltonians, passing through semi-empirical NDDO approximation. It is used routinely for predicting energies, molecular structures, vibrational frequencies of molecular systems, reaction mechanisms, and ideally suited for performing molecular dynamics studies. The CP2K tutorial aims to introduce researchers in the field of molecular simulations to the broad collection of computational tools implemented within the CP2K program package, and to encourage modular, flexible, and problem oriented thinking while using them. Ideally the participating researchers would then teach less experienced people in their respective delegating groups. The number of participants is restricted to a maximum of 20 attendees. Selection will be performed on the basis of the personal curriculum. A working knowledge of UNIX/Linux systems is mandatory. A good reference point for the participants' background is the content of the CECAM School MolSim2009. There is no participation fee and partial support will be available for selected attendees (more details regarding the financial support will follow upon reviews of our selected sponsors). DEADLINE FOR SUBSCRIPTION IS JANUARY 12, 2009 Applications, complete of a motivation letter and a short CV, can be submitted through the CECAM website: http://www.cecam.org/workshop-273.html . An forum has been opened at the URL: http://groups.google.com/group/cp2k_tutorial, in order to facilitate the exchange of information and the sharing of experiences during and after the tutorial. Lecturers / TAs include: Rachel Glaves, Manuel Guidon, Minghsun Ho, Juerg Hutter, Marcella Iannuzzi, Teodoro Laino, Matthias Krack, I-Feng William Kuo, Fawzi Roberto Mohamed.

Scientific Objectives

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 then intend to demonstrate how to apply those levels of theory to several methods - provided by CP2K - 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, meta-dynamics, and alchemical 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 first 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 physics.

Pictures

Group picture (click to view full size)

References

http://www.cp2k.org
http://groups.google.com/group/cp2k
http://groups.google.com/group/cp2k_tutorial