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About CP2K

CP2K is a program to perform atomistic and molecular simulations of solid state, liquid, molecular, and biological systems. It provides a general framework for different methods such as e.g., density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW) and classical pair and many-body potentials.

CP2K is freely available under the GPL license. It is written in Fortran 95 and can be run efficiently in parallel.

Strengths and limitations

CP2K provides state-of-the-art methods for efficient and accurate atomistic simulations, sources are freely available and actively improved. 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.

Using CP2K for scientific simulations requires a good understanding of the underlying theory and algorithms.

Several releases can be downloaded, while active development takes place in the SVN trunk.

Some key parts of CP2K

  • FIST: classical molecular mechanics
  • Quickstep: density functional calculations, including Kim-Gordon method
  • QM/MM: quantum mechanics and clasical mechanics
  • Molecular dynamics, Quantum Monte Carlo, and much more

Who is behind this project?

A partial answer is given by the list of developers having SVN write permission.

about.txt · Last modified: 2014/11/18 09:43 by rivanvx