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A posteriori error estimates for non-self-consistent Kohn-Sham equations

Implementation of the error estimates discussed in the paper:

Michael F. Herbst, Antoine Levitt, Eric Cancès
A posteriori error estimation for the non-self-consistent Kohn-Sham equations
Preprint on arxiv

The code in this repository has been used to produce all plots of the above paper. It relies on DFTK version 0.0.6. For more details see this blog article.

Running the code and reproducing the plots

Running the code requires an installation of Julia 1.4.0. With it you can generate the plots of the paper by executing:

julia --project=@. -e "import Pkg; Pkg.instantiate()"  # Install dependencies
julia run.jl   # Generate data
julia plot.jl  # Generate plots

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Implementation of a posteriori error estimates for non-self-consistent Kohn-Sham equations

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