DocumentationΒΆ
If you want to know how to use the GPAW code, we recommend looking at the Tutorials and consulting the Manual pages.
If you are just looking for an introduction to the theory of PAW, you
should have a look at the page Introduction to PAW, read this
pdf file on PAW theory, or maybe read some
of the original Articles on the PAW formalism.
If you want some general information on the numerical techniques utilized by the GPAW code, you should read the page Features and algorithms.
Developers should consult the Development pages.
- Manual
- Occupation number smearing
- Command-line tools
- Isotropic and anisotropic hyperfine coupling paramters
- Advanced topics
- LCAO Mode
- Parallel runs
- Convergence Issues
- Restart files
- The residual minimization method
- Orthogonalizing the wave functions
- External potential
- XC Functionals
- Exact exchange
- RPA correlation energy
- Advanced Poisson solvers
- Keldysh Green functions
- Time-dependent density-functional theory (TDDFT)
- Ehrenfest dynamics (TDDFT/MD) - Theory
- Ehrenfest dynamics (TDDFT/MD)
- Classical electrodynamics
- Bethe-Salpeter Equation - Theory
- Quasi-particle spectrum in the GW approximation: theory
- Localised electrostatic charges in non-uniform dielectric media: Theory
- Delta Self-Consistent Field
- Density Of States
- X-Ray Absorption Spectroscopy (XAS)
- Density Mixing
- Command line interface
- Note on electrostatic potential
- Eigenvalues of core states
- Grids
- Setup generation
- Literature
- Introduction to PAW
- Utilities
If you can not find what you are looking for in any of the above, please consult the Mail List.