CP2K

Getting Started

  • Build from Source
  • Build with Spack
  • Install from Distribution
  • Run first Calculation

Methods

  • Density Functional Theory
    • Gaussian Plane Wave
    • Gaussian Augmented Plane Waves
    • Hartree-Fock Exchange
      • HFX with ADMM
      • HFX-RI for Γ-Point (non-periodic)
      • HFX-RI with k-Points
    • Local Resolution of Identity
    • Constrained DFT
    • Linear Scaling DFT
    • Basis Sets
    • Pseudopotentials
    • How to Converge the CUTOFF and REL_CUTOFF
  • Post Hartree-Fock
    • Preliminaries
    • Møller–Plesset Perturbation Theory
    • Random-Phase Approximation and Laplace-Transformed Scaled-Opposite-Spin-MP2
    • Low-scaling post Hartree-Fock
  • Semi-Empiricals
    • eXtended Tight Binding
    • Density Functional Tight Binding
  • Machine Learning
    • Nequip and Allegro
    • Neural Network Potentials
    • PAO-ML
    • DeePMD-kit
  • Embedding
    • Kim-Gordon
    • Quantum Embedding Theories
  • QM/MM
    • QM/MM with Built-in Force Field
    • QM/MM with Gromacs
    • Polarizable Force Field
    • Implicit Solvation
    • Image Charges
  • Sampling
    • Molecular Dynamics
    • Metadynamics
    • Path Integrals
    • Surface Hopping with NEWTON-X
    • i-PI
    • Monte Carlo
    • Langevin Dynamics
    • Real-Time Propagation and Ehrenfest MD
  • Optimization
    • Geometry Optimisation
    • Nudged Elastic Band
  • Properties
    • Optical Spectroscopy
      • Time-Dependent DFT
      • GW + Bethe-Salpeter equation
      • Real-Time Bethe-Salpeter Propagation
    • X-Ray Spectroscopy
      • X-Ray Absorption from ΔSCF
      • X-Ray Absorption from TDDFT
      • X-Ray Absorption from RTP and \(\delta\)-Kick perturbation
      • X-Ray Ab-Initio Correction Scheme
    • Infrared Spectroscopy
    • Raman Spectroscopy
    • Electronic band structure from GW
    • Nuclear Magnetic Resonance
    • STM Images
    • RESP Charges

Technologies

  • Eigensolvers
    • cuSOLVERMp
    • DLA-Future
    • ELPA

References

  • Acronyms

Release Versions

  • 2024.2/3
  • 2024.1
  • All versions
    • 2024.2/3
    • 2024.1
    • 2023.2
    • 2023.1
    • 2022.1
    • 9.1
    • 8.2
    • 8.1
    • 7.1
    • 6.1
    • 5.1
    • 4.1
    • 3.0
    • 2.6
    • 2.5
    • 2.4
    • 2.3
    • 2.2
    • 2.1
CP2K
  • Properties
  • X-Ray Spectroscopy
  • Edit on GitHub

X-Ray Spectroscopy

  • X-Ray Absorption from ΔSCF
  • X-Ray Absorption from TDDFT
  • X-Ray Absorption from RTP and \(\delta\)-Kick perturbation
  • X-Ray Ab-Initio Correction Scheme
Previous Next

© Copyright 2000-2025, CP2K Developers.

Built with Sphinx using a theme provided by Read the Docs.