About CP2K

CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. CP2K provides a general framework for different modeling methods such as DFT using the mixed Gaussian and plane waves approaches GPW and GAPW. Supported theory levels include DFTB, LDA, GGA, MP2, RPA, semi-empirical methods (AM1, PM3, PM6, RM1, MNDO, …), and classical force fields (AMBER, CHARMM, …). CP2K can do simulations of molecular dynamics, metadynamics, Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level spectroscopy, energy minimization, and transition state optimization using NEB or dimer method. (Detailed overview of features.)

CP2K is written in Fortran 2008 and can be run efficiently in parallel using a combination of multi-threading, MPI, and CUDA. It is freely available under the GPL license. It is therefore easy to give the code a try, and to make modifications as needed.

Download CP2K

Please note that CP2K comes without any warranty or direct support.

Features and applications

CP2K provides state-of-the-art methods for efficient and accurate atomistic simulations. Some of the key parts of CP2K are Quickstep, FIST, and QM/MM. For more information, see code structure.

Using CP2K for scientific simulations requires a good understanding of the underlying theory and algorithms; glossary of acronyms can be helpful. In addition to references listed in the manual, the recommended readings (talks, technical reports, theses, books) can be found on the additional documentation page.

Getting involved

The active development takes place under GitHub (list of developers). CP2K is inviting the community to join the development; see starting development for details.

How to cite CP2K

When performing simulations with CP2K, the developer team kindly asks you to acknowledge their work by citing the articles in the “REFERENCES” section in the output. This section lists the scientific articles that describe the specific modules and methods used in the calculation.

In cases where a detailed list of references is not appropriate, we recommend citing the latest relevant CP2K review. As of May 2020, this is 10.1063/5.0007045.