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Software for ab initio molecular dynamics based on mixed plane waves and Gaussian basis sets.


CP2K (Car-Parrinello 2000 project) is developed in an international collaboration. The molecular scientist Jürg Hutter, Professor at the University of Zurich, began developing CP2K about ten years ago in collaboration with the research group led by Michele Parrinello, Professor of Computational Science at ETH Zurich and the Università della Svizzera italiana.

Fifteen years previously, Michele Parrinello had developed the Car-Parrinello method with Roberto Car and implemented it in the CPMD program (Car-Parrinello Molecular Dynamics). Some time later Hutter and Parrinello realised that new algorithms would be required in order to be able to compute even bigger systems. Thus CP2K was born. In both programs, the distribution of electrons in a molecule is determined by what are called wave functions. In order to calculate these wave functions efficiently, they are represented using basis functions. CP2K uses different basis functions from CPMD: the ones in CP2K have been greatly improved, so that they can successfully compute large molecules. While the number of variables and computing stages to be calculated has been kept as low as possible, the individual stages are more complex than in the CPMD program.