- Published on Thursday, 20 January 2011 16:43
- Written by Super User
- Hits: 78899
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.
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.
... and limitations
However, you'll find all versions of the CP2K code on this server and they all come with little documentation and without any warranty.
No official release has been made. You might therefore expect that substantial changes, improvements and bug fixes will be made at irregular intervals. Using the code for production quality simulations is possible but requires detailed knowledge about the active development.
Some key parts of CP2K
- Fist: classical molecular dynamics
- Kim-Gordon Models
- Quickstep: Density functional calculations
Who is behind this project?
A partial answer is given by the list of developers having SVN write permission.