CP2K is a freely available (GPL) quantum chemistry and solid state physics program package, written in Fortran 2008, to perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. It provides a general framework for different methods: density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW) via LDA, GGA, MP2, or RPA levels of theory, classical pair and many-body potentials, semi-empirical (AM1, PM3, MNDO, MNDOd, PM6) and tight-binding Hamiltonians, as well as Quantum Mechanics/Molecular Mechanics (QM/MM) hybrid schemes relying on the Gaussian Expansion of the Electrostatic Potential (GEEP). The Gaussian and Augmented Plane Waves method (GAPW) as an extension of the GPW method allows for all-electron calculations. CP2K can do simulations of molecular dynamics, metadynamics, Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level spectroscopy, energy minimization, and transition state optimization using NEB or dimer method.
CP2K provides editor plugins for Vim and Emacs syntax highlighting, along with other tools for input generation and output processing.
See also Car–Parrinello molecular dynamics Computational chemistry Molecular dynamics Monte Carlo algorithm Energy minimization Quantum chemistry Quantum chemistry computer programs Ab initio quantum chemistry methods Møller–Plesset perturbation theory Hartree–Fock method Random phase approximation Density functional theory Harris functional Tight binding Semi-empirical quantum chemistry method
Key Papers
References
External links
CP2K docs Users' Forum 1st CP2K Tutorial: Enabling the power of imagination in MD Simulations 2nd CP2K Tutorial: Enabling the power of imagination in MD Simulations Ascalaph, a 3rd party graphical shell for CP2K and other quantum chemistry software