CP2K

Getting Started

  • Spack

Methods

  • Density Functional Theory
    • Gaussian Plane Wave
    • Gaussian Augmented Plane Waves
    • Hartree-Fock Exchange
    • Local Resolution of Identity
    • Constrained DFT
    • Linear Scaling DFT
    • Basis Sets
    • Pseudopotentials
  • Post Hartree-Fock
  • Semi-Empiricals
  • Machine Learning
  • Embedding
  • QM/MM
  • Sampling
  • Optimization
  • Properties

References

  • Input Reference
  • Bibliography
  • Units

Release Versions

  • 2023.2
  • 2023.1
  • All versions
CP2K
  • Density Functional Theory
  • Edit on GitHub

Density Functional Theory

  • Gaussian Plane Wave
  • Gaussian Augmented Plane Waves
  • Hartree-Fock Exchange
  • Local Resolution of Identity
  • Constrained DFT
  • Linear Scaling DFT
  • Basis Sets
  • Pseudopotentials
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