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About CP2K
CP2K is a quantum chemistry and solid state physics software package that can perform atomistic and molecular simulations of solid state, liquid, molecular, material, and biological systems. It provides a general framework for different modeling methods such as e.g., density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW) or Gaussian and augmented plane waves (GAPW), density functional tight binding (DFTB), semi-empirical methods (AM1, PM3, PM6, RM1, MNDO, …), and classical pair and many-body potentials.
Some of the key parts of CP2K are Quickstep (density functional calculations, including Kim-Gordon method), FIST (classical molecular mechanics), QM/MM (quantum mechanics and classical mechanics). CP2K can do simulations of molecular dynamics, Quantum Monte Carlo, and much more.
Strengths and limitations
CP2K provides state-of-the-art methods for efficient and accurate atomistic and molecular simulations. It is written in Fortran 2003 and can be run efficiently in parallel using a combination of multithreading, Message Passsing Interface (MPI), and Compute Unified Device Architecture (CUDA).
CP2K is freely available under the GPL license. It is therefore easy to give the code a try, and to make modifications as needed. However, CP2K comes without any warranty or direct support.
Getting involved
The active development takes place in the SVN trunk ( list of developers). CP2K is inviting the community to join the development; see starting development for details.