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An abstract interface for evaluating DFT functionals and their derivatives on a grid-based representation of the density.

For a small number of functionals a pure-Julia implementation is also provided, where the focus is on readable code and a generic implementation. These functions have not yet been tested thoroughly and likely contain numerical issues, so use them at your own risk. Of course feel free to report or fix bugs if you encounter them!

A more stable (but less generic) implementation of DFT functionals is available via the Libxc.jl package.

The following packages currently use of this interface. Please feel free to send a PR to add your package to this list.

• DFTK.jl: Plane-wave density-functional theory code in Julia
• Libxc.jl(via an experimental interface in DFTK)