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Add DFT book to resources (#991)
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Co-authored-by: Niklas Schmitz <niklas.f.schmitz@gmail.com>
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mfherbst and niklasschmitz authored Aug 5, 2024
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2 changes: 1 addition & 1 deletion docs/Project.toml
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Expand Up @@ -29,4 +29,4 @@ WriteVTK = "64499a7a-5c06-52f2-abe2-ccb03c286192"
wannier90_jll = "c5400fa0-8d08-52c2-913f-1e3f656c1ce9"

[compat]
Documenter = "~1.2"
Documenter = "~1.5"
8 changes: 8 additions & 0 deletions docs/src/guide/introductory_resources.md
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Expand Up @@ -34,6 +34,14 @@ see [Publications](@ref).
in particular the [summary of DFT theory](https://michael-herbst.com/teaching/2022-mit-workshop-dftk/2022-mit-workshop-dftk/DFT_Theory.pdf).

## Textbooks

- [Density Functional Theory](https://doi.org/10.1007/978-3-031-22340-2)
edited by Eric Cancès and Gero Friesecke (Springer, 2023):
Up to date textbook accessible to an interdisciplinary audience with contributions
by mathematicians and application researchers. Particularly relevant are:
* [Chapter 1: Review of Approximations for the Exchange-Correlation Energy in Density-Functional Theory](http://arxiv.org/abs/2103.02645v1)
* [Chapter 7: Numerical Methods for Kohn–Sham Models: Discretization, Algorithms, and Error Analysis](https://doi.org/10.1007/978-3-031-22340-2_7)

- [Electronic Structure: Basic theory and practical methods](https://doi.org/10.1017/CBO9780511805769)
by R. M. Martin (Cambridge University Press, 2004):
Standard textbook introducing
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2 changes: 1 addition & 1 deletion examples/gross_pitaevskii.jl
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Expand Up @@ -50,7 +50,7 @@ model = Model(lattice; n_electrons, terms, spin_polarization=:spinless); # spin
# We discretize using a moderate Ecut (For 1D values up to `5000` are completely fine)
# and run a direct minimization algorithm:
basis = PlaneWaveBasis(model, Ecut=500, kgrid=(1, 1, 1))
scfres = direct_minimization(basis, tol=1e-8) # This is a constrained preconditioned LBFGS
scfres = direct_minimization(basis; tol=1e-8) # This is a constrained preconditioned LBFGS
scfres.energies

# ## Internals
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