calque
calque

Schools

2nd CP2K Tutorial: Enabling the Power of Imagination in MD Simulations.

February 7, 2011 to February 11, 2011
Location : CECAM-ETHZ, Zurich, Switzerland
   Visa requirements

Organisers

  • Teodoro Laino (IBM Research - Zurich, Switzerland)
  • Marcella Iannuzzi (University of Zurich, Switzerland)
  • Ari Paavo Seitsonen (Ecole Normale Supérieure, France)

sci-report-wid529.pdf

Supports

   CECAM

   Psi-k

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.

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
physics.
~              

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 physics.

 

Application deadline is January 10th 2011. The status of each application will be communicated by January 11th 2011.

References

CP2K Website: http://www.cp2k.org
CP2K Forum: http://groups.google.com/group/cp2k
Tutorial Forum: 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