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Schools

3rd CP2K Tutorial

June 17, 2013 to June 21, 2013
Location : CECAM-ETHZ, Zurich, Switzerland
   Visa requirements

Organisers

  • Teodoro Laino (IBM Research - Zurich, Switzerland)
  • Marcella Iannuzzi (University of Zurich, Switzerland)
  • Juerg Hutter (University of Zurich, Switzerland)

Supports

   CECAM

HP2C project

Description

CP2K is a suite of modules, comprising a variety of molecular simulation methods at different levels of accuracy, ranging from ab-initio DFT, to semi-empirical NDDO approximation, to classical Hamiltonians. It is used routinely for predicting energies, molecular structures, vibrational frequencies of molecular systems, reaction mechanisms, and it is ideally suited to perform molecular dynamics simulations. All these methodologies are currently receiving significant attention by computational scientists, thus finding potential users in academics as well as industry. Unfortunately, the lack of a structured manual and of proper tutorial material might result in a steep learning curve, thus making the access to the code's functionality a quite difficult task for new users.

The goal of the CP2K tutorial is to provide to researchers and students in the field of molecular simulations a survey of the most relevant computational tools implemented within the CP2K program package, and to encourage modular, flexible, and problem oriented thinking while using them. Ideally, the participating researchers will acquire the proper knowledge to teach less experienced people in their respective groups. Furthermore, the tutorial will provide good opportunities to get to know other people working in the field, to meet distinguished researchers, and to establish contacts that may lead to research collaborations in the future.

Given the big success we had in 2009 and 2011 with the first and second CP2K tutorial (more than 60 applications for about 30 accepted participants), we propose a third CP2K tutorial. As in the previous editions, this third CP2K tutorial is thought for an audience of students rather than experts in the field of molecular simulations. The ideal target would then be PhD students or PostDocs, who already have a background in the field of atomistic simulations, but want to learn more about more advanced techniques and how to apply them within the cp2k framework. The number of participants is restricted to a maximum of 20/25 attendees. Selection will be performed on the basis of the personal curriculum. A working knowledge of UNIX/Linux systems is MANDATORY. 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 May 6th, 2013. Applications, including a motivation letter and a short CV, can be submitted through the CECAM website.

The tutorial is organized in 10 half days sessions. Morning sessions are dedicated to lectures on specific features of the code and on demonstrative successful applications. Afternoon sessions propose hands-on exercises to get some experience in using the code, getting familiar with input and output, and solving practical problems.
There will be no lecture on basic theory, but methodologies available in cp2k will be introduced by overviews of background theory and through examples of application, always highlighting the peculiarities related to the specific implementation in the code.
We are going to focus on special features related to the cp2k implementation, like the scaling of the algorithms, the combination of different levels of theory and different methods for the characterization of the system, the analysis of results.
Talks on production applications of cp2k will be also presented to give a flavor of the research achievements that can be obtained with such a program package.

References

http://www.cp2k.org
http://groups.google.com/group/cp2k
http://groups.google.com/group/cp2k_tutorial
1st CP2K Tutorial: http://www.cecam.org/workshop-273.html
2nd CP2K Tutorial: http://www.cecam.org/workshop-529.html