CP2K

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

External links

• Official CP2K Website
• Users' Forum
• 1st CP2K Tutorial: Enabling the power of imagination in MD Simulations
• 2nd CP2K Tutorial: Enabling the power of imagination in MD Simulations
• CP2K User Tutorial: "Computational Spectroscopy"
• Ascalaph, a 3rd party graphical shell for CP2K and other quantum chemistry software