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<html lang="en"><head><meta charset="UTF-8"/><meta name="viewport" content="width=device-width, initial-scale=1.0"/><title>Publications · DFTK.jl</title><link rel="canonical" href="https://juliamolsim.github.io/DFTK.jl/stable/publications/"/><link href="https://fonts.googleapis.com/css?family=Lato|Roboto+Mono" rel="stylesheet" type="text/css"/><link href="https://cdnjs.cloudflare.com/ajax/libs/font-awesome/5.15.0/css/fontawesome.min.css" rel="stylesheet" type="text/css"/><link href="https://cdnjs.cloudflare.com/ajax/libs/font-awesome/5.15.0/css/solid.min.css" rel="stylesheet" type="text/css"/><link href="https://cdnjs.cloudflare.com/ajax/libs/font-awesome/5.15.0/css/brands.min.css" rel="stylesheet" type="text/css"/><link href="https://cdnjs.cloudflare.com/ajax/libs/KaTeX/0.11.1/katex.min.css" rel="stylesheet" type="text/css"/><script>documenterBaseURL=".."</script><script src="https://cdnjs.cloudflare.com/ajax/libs/require.js/2.3.6/require.min.js" data-main="../assets/documenter.js"></script><script src="../siteinfo.js"></script><script src="../../versions.js"></script><link class="docs-theme-link" rel="stylesheet" type="text/css" href="../assets/themes/documenter-dark.css" data-theme-name="documenter-dark" data-theme-primary-dark/><link class="docs-theme-link" rel="stylesheet" type="text/css" href="../assets/themes/documenter-light.css" data-theme-name="documenter-light" data-theme-primary/><script src="../assets/themeswap.js"></script><link href="../assets/favicon.ico" rel="icon" type="image/x-icon"/></head><body><div id="documenter"><nav class="docs-sidebar"><a class="docs-logo" href="../"><img src="../assets/logo.png" alt="DFTK.jl logo"/></a><div class="docs-package-name"><span class="docs-autofit">DFTK.jl</span></div><form class="docs-search" action="../search/"><input class="docs-search-query" id="documenter-search-query" name="q" type="text" placeholder="Search docs"/></form><ul class="docs-menu"><li><a class="tocitem" href="../">Home</a></li><li><span class="tocitem">Getting started</span><ul><li><a class="tocitem" href="../guide/installation/">Installation</a></li><li><a class="tocitem" href="../guide/tutorial/">Tutorial</a></li><li><a class="tocitem" href="../guide/input_output/">Input and output formats</a></li><li><a class="tocitem" href="../guide/parallelization/">Timings and parallelization</a></li><li><a class="tocitem" href="../guide/density_functional_theory/">Density-functional theory</a></li></ul></li><li><span class="tocitem">Examples</span><ul><li><a class="tocitem" href="../examples/metallic_systems/">Temperature and metallic systems</a></li><li><a class="tocitem" href="../examples/pymatgen/">Creating supercells with pymatgen</a></li><li><a class="tocitem" href="../examples/ase/">Creating slabs with ASE</a></li><li><a class="tocitem" href="../examples/collinear_magnetism/">Collinear spin and magnetic systems</a></li><li><a class="tocitem" href="../examples/geometry_optimization/">Geometry optimization</a></li><li><a class="tocitem" href="../examples/scf_callbacks/">Monitoring self-consistent field calculations</a></li><li><a class="tocitem" href="../examples/scf_checkpoints/">Saving SCF results on disk and SCF checkpoints</a></li><li><a class="tocitem" href="../examples/polarizability/">Polarizability by linear response</a></li><li><a class="tocitem" href="../examples/gross_pitaevskii/">Gross-Pitaevskii equation in one dimension</a></li><li><a class="tocitem" href="../examples/gross_pitaevskii_2D/">Gross-Pitaevskii equation with magnetism</a></li><li><a class="tocitem" href="../examples/cohen_bergstresser/">Cohen-Bergstresser model</a></li><li><a class="tocitem" href="../examples/arbitrary_floattype/">Arbitrary floating-point types</a></li><li><a class="tocitem" href="../examples/custom_solvers/">Custom solvers</a></li><li><a class="tocitem" href="../examples/custom_potential/">Custom potential</a></li></ul></li><li><span class="tocitem">Advanced topics</span><ul><li><a class="tocitem" href="../advanced/conventions/">Notation and conventions</a></li><li><a class="tocitem" href="../advanced/data_structures/">Data structures</a></li><li><a class="tocitem" href="../advanced/useful_formulas/">Useful formulas</a></li><li><a class="tocitem" href="../advanced/symmetries/">Crystal symmetries</a></li></ul></li><li><a class="tocitem" href="../api/">API reference</a></li><li class="is-active"><a class="tocitem" href>Publications</a></li></ul><div class="docs-version-selector field has-addons"><div class="control"><span class="docs-label button is-static is-size-7">Version</span></div><div class="docs-selector control is-expanded"><div class="select is-fullwidth is-size-7"><select id="documenter-version-selector"></select></div></div></div></nav><div class="docs-main"><header class="docs-navbar"><nav class="breadcrumb"><ul class="is-hidden-mobile"><li class="is-active"><a href>Publications</a></li></ul><ul class="is-hidden-tablet"><li class="is-active"><a href>Publications</a></li></ul></nav><div class="docs-right"><a class="docs-edit-link" href="https://github.com/JuliaMolSim/DFTK.jl/blob/master/docs/src/publications.md" title="Edit on GitHub"><span class="docs-icon fab"></span><span class="docs-label is-hidden-touch">Edit on GitHub</span></a><a class="docs-settings-button fas fa-cog" id="documenter-settings-button" href="#" title="Settings"></a><a class="docs-sidebar-button fa fa-bars is-hidden-desktop" id="documenter-sidebar-button" href="#"></a></div></header><article class="content" id="documenter-page"><h1 id="Publications"><a class="docs-heading-anchor" href="#Publications">Publications</a><a id="Publications-1"></a><a class="docs-heading-anchor-permalink" href="#Publications" title="Permalink"></a></h1><p>This page contains a list of publications dealing with DFTK or which make use of DFTK. Feel free to drop us a line if you want your work to be added here. To cite DFTK please use <a href="https://zenodo.org/badge/latestdoi/181734238"><img src="https://zenodo.org/badge/181734238.svg" alt="DOI"/></a>.</p><ul><li><p>M. F. Herbst and A. Levitt. <em>Black-box inhomogeneous preconditioning for self-consistent field iterations in density functional theory</em> Journal of Physics: Condensed Matter, <strong>33</strong>, 085503 (2021). <a href="https://arxiv.org/abs/2009.01665">ArXiv:2009.01665</a>. (<a href="https://github.com/mfherbst/supporting-ldos-preconditioning/">Supplementary material and computational scripts</a>).</p></li><li><p>M. F. Herbst, A. Levitt and E. Cancès. <a href="https://doi.org/10.1039/D0FD00048E"><em>A posteriori error estimation for the non-self-consistent Kohn-Sham equations.</em></a> Faraday Discussions, <strong>224</strong>, 227 (2020). <a href="https://arxiv.org/abs/2004.13549">ArXiv:2004.13549</a>. (<a href="https://github.com/mfherbst/error-estimates-nonscf-kohn-sham">Reference implementation</a>).</p></li><li><p>E. Cancès, G. Kemlin and A. Levitt. <em>Convergence analysis of direct minimization and self-consistent iterations</em> (2020). <a href="https://arxiv.org/abs/2004.09088">ArXiv:2004.09088</a>.</p></li></ul></article><nav class="docs-footer"><a class="docs-footer-prevpage" href="../api/">« API reference</a><div class="flexbox-break"></div><p class="footer-message">Powered by <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> and the <a href="https://julialang.org/">Julia Programming Language</a>.</p></nav></div><div class="modal" id="documenter-settings"><div class="modal-background"></div><div class="modal-card"><header class="modal-card-head"><p class="modal-card-title">Settings</p><button class="delete"></button></header><section class="modal-card-body"><p><label class="label">Theme</label><div class="select"><select id="documenter-themepicker"><option value="documenter-light">documenter-light</option><option value="documenter-dark">documenter-dark</option></select></div></p><hr/><p>This document was generated with <a href="https://github.com/JuliaDocs/Documenter.jl">Documenter.jl</a> on <span class="colophon-date" title="Wednesday 21 April 2021 18:31">Wednesday 21 April 2021</span>. 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