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43 lines
1 KiB
Markdown
43 lines
1 KiB
Markdown
# Density Functional Theory
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```{toctree}
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---
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titlesonly:
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maxdepth: 2
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---
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gpw
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gapw
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hartree-fock/index
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basis_sets
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pseudopotentials
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k-points
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convergence
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cutoff
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local_ri
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constrained
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cneo
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linear_scaling
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gauxc
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```
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Density functional theory in CP2K is primarily provided by the Quickstep module. Most production
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calculations use the Gaussian and plane waves (GPW) method with Gaussian basis sets,
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pseudopotentials, and real-space grids for densities and potentials. The Gaussian augmented plane
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waves (GAPW) method extends the same framework to all-electron and more core-sensitive calculations.
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For new inputs, first choose a consistent basis-set and potential pair, then converge the MGRID
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cutoffs and the SCF settings for the target property. The pages in this section collect the main
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Quickstep ingredients: GPW/GAPW, hybrid functionals and ADMM, local RI, constraints, k-points, basis
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sets, pseudopotentials, and grid convergence.
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## References
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- [](#K%C3%BChne2020)
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- [](#Iannuzzi2026)
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```{youtube} 3Cw4h3MrZ8k
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---
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align: center
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privacy_mode:
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---
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```
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