CP2K

Getting Started

  • Spack

Methods

  • Density Functional Theory
  • Post Hartree-Fock
  • Semi-Empiricals
  • Machine Learning
  • Embedding
  • QM/MM
  • Sampling
    • Molecular Dynamics
    • Metadynamics
    • Path Integrals
    • Surface Hopping with NEWTON-X
    • i-PI
    • Monte Carlo
    • Langevin Dynamics
    • Ehrenfest Dynamics
  • Optimization
  • Properties

References

  • Input Reference
  • Bibliography
  • Units

Release Versions

  • 2023.2
  • 2023.1
  • All versions
CP2K
  • Sampling
  • Edit on GitHub

Sampling

  • Molecular Dynamics
  • Metadynamics
  • Path Integrals
  • Surface Hopping with NEWTON-X
  • i-PI
  • Monte Carlo
  • Langevin Dynamics
  • Ehrenfest Dynamics
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