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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 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), second order Møller–Plesset perturbation theory (MP2), random phase approximation (RPA), semi-empirical methods (AM1, PM3, PM6, RM1, MNDO, …), and classical pair and many-body potentials. CP2K can do simulations of molecular dynamics, Quantum Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level spectroscopy, energy minimization, and transition state optimization using nudged elastic band (NEB) or dimer method.
CP2K 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). It is freely available under the GPL license. It is therefore easy to give the code a try, and to make modifications as needed.
Please note that CP2K comes without any warranty or direct support.
CP2K provides state-of-the-art methods for efficient and accurate atomistic simulations. 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). For more information, see code structure.