1st CP2K Tutorial: Enabling the Power of Imagination in MD Simulations.

February 9, 2009 to February 13, 2009

Location : CECAM-ETHZ, Zurich, Switzerland
   Map of the ETH Honggerberg campus

Details	Participants	Program	Lectures	Report
Ab initio Molecular Dynamics and Density Functional Theory Juerg Hutter Exchange-Correlation Functionals Manuel Guidon Self-Interaction Energy and Dispersion Juerg Hutter Molecular Dynamics Fawzi Roberto Mohamed Classical Force Fields I-Feng William Kuo QM/MM Electrostatic Couplings Teodoro Laino QM/MM Advanced Topics I-Feng William Kuo Semi-empirical NDDO Teodoro Laino Basis Sets and Pseudo-Potentials Fawzi Roberto Mohamed Free Energy Calculations by MD: some notes and examples Marcella Iannuzzi Minimum Energy and Free Energy paths Teodoro Laino CP2K structure Fawzi Roberto Mohamed Introduction to the CP2K DFT module QUICKSTEP Matthias Krack Introduction to the CP2K input file syntax 1 Minghsun Ho Hands On - 1 rachel glaves Efficiency: OT vs Diagonalization, Preconditioners, Outer SCF and Extrapolation Minghsun Ho Accuracy and Efficiency Matthias Krack Introduction to the CP2K input file syntax 2 Minghsun Ho Notes on installing CP2K Manuel Guidon Hands On - 2 rachel glaves Woodward-Hoffmann rules rachel glaves QM/MM Exercises I-Feng William Kuo