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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 GAPW, DFTB, MP2, RPA, semi-empirical methods (AM1, PM3, PM6, RM1, MNDO, …), and classical pair and many-body potentials. CP2K can do simulations of molecular dynamics, metadynamics, Quantum Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level spectroscopy, energy minimization, and transition state optimization using NEB or dimer method.
CP2K is written in Fortran 2003 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.
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, QM/MM. For more information, see code structure.