CP2K

CP2K is a quantum chemistry and solid state physics software package that is designed to perform simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems at an atomic level.

CP2K looks to provide a general framework for different modeling methods such as density functional theories using the mixed Gaussian and plane waves approaches such as GPW and GAPW. The software can support theory levels including the DFTB, LDA, GGA, MP2, RPA, semi-empirical methods, and classical force fields. CP2K can do simulations of molecular dynamics, metadynamics, Monte Carlo, vibrational analysis, core level spectroscopy, Ehrenfest dynamic, energy minimization, and transition state optimizations due to the use of NEB or the dimer method.

The software is written in Fortran 2008 and can run in parallel using a combination of multi-threading, MPI, and CUDA. It is freely available under the GPL license. For developers, the software offers profiling, debugging, conventions, regression testing, and code structures.