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<html lang="en"><head><meta charset="UTF-8"/><meta name="viewport" content="width=device-width, initial-scale=1.0"/><title>Density-functional theory · DFTK.jl</title><link rel="canonical" href="https://juliamolsim.github.io/DFTK.jl/stable/guide/density_functional_theory/"/><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" 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class="is-disabled">Getting started</a></li><li class="is-active"><a href>Density-functional theory</a></li></ul><ul class="is-hidden-tablet"><li class="is-active"><a href>Density-functional theory</a></li></ul></nav><div class="docs-right"><a class="docs-edit-link" href="https://github.com/JuliaMolSim/DFTK.jl/blob/master/docs/src/guide/density_functional_theory.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="density-functional-theory"><a class="docs-heading-anchor" href="#density-functional-theory">Introductory resources on density-functional theory and DFTK</a><a id="density-functional-theory-1"></a><a class="docs-heading-anchor-permalink" href="#density-functional-theory" title="Permalink"></a></h1><p>This page collects a bunch of articles, lecture notes, textbooks and recordings related to density-functional theory (DFT) and DFTK. Since DFTK aims for an interdisciplinary audience the level and scope of the referenced works varies. They are roughly ordered from beginner to advanced. For a list of articles dealing with novel research aspects achieved using DFTK, see <a href="../../publications/#Publications">Publications</a>.</p><ul><li><p><a href="https://www.youtube.com/watch?v=-RomkxjlIcQ">DFTK: A Julian approach for simulating electrons in solids</a> by M. F. Herbst: Pre-recorded talk for JuliaCon 2020. Assumes no knowledge about DFT and gives the broad picture of DFTK. <a href="https://michael-herbst.com/talks/2020.07.29_juliacon_dftk.pdf">Slides</a>.</p></li><li><p><a href="https://doi.org/10.1002/qua.24259">DFT in a nutshell</a> by Kieron Burke and Lucas Wagner: Short tutorial-style article introducing the basic DFT setting, basic equations and terminology. Great introduction from the physical / chemical perspective.</p></li><li><p><a href="https://github.com/mfherbst/aachen_introduction_dftk">Introduction to plane-wave DFT and DFTK</a> by M. F. Herbst: Jupyter notebooks a two-hour lecture introducing plane-wave DFT and DFTK to an interdisciplinary audience of undergrads. You can also run the notebooks interactively <a href="https://mybinder.org/v2/gh/mfherbst/aachen_introduction_dftk/master">on binder</a>.</p></li><li><p><a href="https://doi.org/10.1017/CBO9780511805769">Electronic Structure: Basic theory and practical methods</a> by R. M. Martin (Cambridge University Press, 2004): Standard textbook introducing most common methods of the field (lattices, pseudopotentials, DFT, ...) from the perspective of a physicist.</p></li><li><p><a href="http://dx.doi.org/10.1137/1.9781611975802">A Mathematical Introduction to Electronic Structure Theory</a> by L. Lin and J. Lu (SIAM, 2019): Monograph attacking DFT from a mathematical angle. Covers topics such as DFT, pseudos, SCF, response, ...</p></li></ul></article><nav class="docs-footer"><a class="docs-footer-prevpage" href="../parallelization/">« Timings and parallelization</a><a class="docs-footer-nextpage" href="../../examples/metallic_systems/">Temperature and metallic systems »</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="Monday 19 July 2021 10:16">Monday 19 July 2021</span>. 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