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
• Constrained Nuclear-Electronic Orbital DFT
• Linear Scaling DFT
• K-Points
• Basis Sets
• Pseudopotentials
• How to Converge the CUTOFF and REL_CUTOFF

Density functional theory in CP2K is primarily provided by the Quickstep module. Most production calculations use the Gaussian and plane waves (GPW) method with Gaussian basis sets, pseudopotentials, and real-space grids for densities and potentials. The Gaussian augmented plane waves (GAPW) method extends the same framework to all-electron and more core-sensitive calculations.

For new inputs, first choose a consistent basis-set and potential pair, then converge the MGRID cutoffs and the SCF settings for the target property. The pages in this section collect the main Quickstep ingredients: GPW/GAPW, hybrid functionals and ADMM, local RI, constraints, k-points, basis sets, pseudopotentials, and grid convergence.

References

• Kühne2020

• Iannuzzi2026