cp2k/docs/methods/dft/index.md

Density Functional Theory

---
titlesonly:
maxdepth: 2
---
gpw
gapw
hartree-fock/index
basis_sets
pseudopotentials
k-points
convergence
cutoff
local_ri
constrained
cneo
linear_scaling
gauxc

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

---
align: center
privacy_mode:
---