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<html lang="en"><head><meta charset="UTF-8"/><meta name="viewport" content="width=device-width, initial-scale=1.0"/><title>Home · DFTK.jl</title><script data-outdated-warner src="assets/warner.js"></script><link rel="canonical" href="https://docs.dftk.org/stable/"/><link href="https://cdnjs.cloudflare.com/ajax/libs/lato-font/3.0.0/css/lato-font.min.css" rel="stylesheet" type="text/css"/><link href="https://cdnjs.cloudflare.com/ajax/libs/juliamono/0.045/juliamono.min.css" rel="stylesheet" type="text/css"/><link href="https://cdnjs.cloudflare.com/ajax/libs/font-awesome/5.15.4/css/fontawesome.min.css" rel="stylesheet" type="text/css"/><link href="https://cdnjs.cloudflare.com/ajax/libs/font-awesome/5.15.4/css/solid.min.css" rel="stylesheet" type="text/css"/><link href="https://cdnjs.cloudflare.com/ajax/libs/font-awesome/5.15.4/css/brands.min.css" rel="stylesheet" type="text/css"/><link href="https://cdnjs.cloudflare.com/ajax/libs/KaTeX/0.13.24/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"><a href>DFTK.jl</a></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 class="is-active"><a class="tocitem" href>Home</a><ul class="internal"><li class="toplevel"><a class="tocitem" href="#getting-started"><span>Getting started</span></a></li></ul></li><li><a class="tocitem" href="features/">DFTK features</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/periodic_problems/">Problems and plane-wave discretisations</a></li><li><a class="tocitem" href="guide/introductory_resources/">Introductory resources</a></li><li><a class="tocitem" href="school2022/">DFTK School 2022</a></li></ul></li><li><span class="tocitem">Basic DFT calculations</span><ul><li><a class="tocitem" href="examples/metallic_systems/">Temperature and metallic systems</a></li><li><a class="tocitem" href="examples/collinear_magnetism/">Collinear spin and magnetic systems</a></li><li><a class="tocitem" href="examples/convergence_study/">Performing a convergence study</a></li><li><a class="tocitem" href="examples/supercells/">Creating and modelling metallic supercells</a></li><li><a class="tocitem" href="examples/gaas_surface/">Modelling a gallium arsenide surface</a></li><li><a class="tocitem" href="examples/graphene/">Graphene band structure</a></li><li><a class="tocitem" href="examples/geometry_optimization/">Geometry optimization</a></li><li><a class="tocitem" href="examples/energy_cutoff_smearing/">Energy cutoff smearing</a></li></ul></li><li><span class="tocitem">Response and properties</span><ul><li><a class="tocitem" href="examples/polarizability/">Polarizability by linear response</a></li><li><a class="tocitem" href="examples/forwarddiff/">Polarizability using automatic differentiation</a></li><li><a class="tocitem" href="examples/dielectric/">Eigenvalues of the dielectric matrix</a></li></ul></li><li><span class="tocitem">Ecosystem integration</span><ul><li><a class="tocitem" href="examples/atomsbase/">AtomsBase integration</a></li><li><a class="tocitem" href="examples/input_output/">Input and output formats</a></li><li><a class="tocitem" href="examples/wannier90/">Wannierization using Wannier90</a></li></ul></li><li><span class="tocitem">Tipps and tricks</span><ul><li><a class="tocitem" href="tricks/parallelization/">Timings and parallelization</a></li><li><a class="tocitem" href="tricks/scf_checkpoints/">Saving SCF results on disk and SCF checkpoints</a></li></ul></li><li><span class="tocitem">Solvers</span><ul><li><a class="tocitem" href="examples/custom_solvers/">Custom solvers</a></li><li><a class="tocitem" href="examples/scf_callbacks/">Monitoring self-consistent field calculations</a></li><li><a class="tocitem" href="examples/compare_solvers/">Comparison of DFT solvers</a></li></ul></li><li><span class="tocitem">Nonstandard models</span><ul><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 external magnetic field</a></li><li><a class="tocitem" href="examples/custom_potential/">Custom potential</a></li><li><a class="tocitem" href="examples/cohen_bergstresser/">Cohen-Bergstresser model</a></li><li><a class="tocitem" href="examples/anyons/">Anyonic models</a></li></ul></li><li><span class="tocitem">Error control</span><ul><li><a class="tocitem" href="examples/arbitrary_floattype/">Arbitrary floating-point types</a></li><li><a class="tocitem" href="examples/error_estimates_forces/">Practical error bounds for the forces</a></li></ul></li><li><span class="tocitem">Developer resources</span><ul><li><a class="tocitem" href="developer/conventions/">Notation and conventions</a></li><li><a class="tocitem" href="developer/data_structures/">Data structures</a></li><li><a class="tocitem" href="developer/useful_formulas/">Useful formulas</a></li><li><a class="tocitem" href="developer/symmetries/">Crystal symmetries</a></li></ul></li><li><a class="tocitem" href="api/">API reference</a></li><li><a class="tocitem" href="publications/">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>Home</a></li></ul><ul class="is-hidden-tablet"><li class="is-active"><a href>Home</a></li></ul></nav><div class="docs-right"><a class="docs-edit-link" href="https://github.com/JuliaMolSim/DFTK.jl/blob/master/docs/src/index.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="DFTK.jl:-The-density-functional-toolkit."><a class="docs-heading-anchor" href="#DFTK.jl:-The-density-functional-toolkit.">DFTK.jl: The density-functional toolkit.</a><a id="DFTK.jl:-The-density-functional-toolkit.-1"></a><a class="docs-heading-anchor-permalink" href="#DFTK.jl:-The-density-functional-toolkit." title="Permalink"></a></h1><p>The density-functional toolkit, <strong>DFTK</strong> for short, is a library of Julia routines for playing with plane-wave density-functional theory (DFT) algorithms. In its basic formulation it solves periodic Kohn-Sham equations. The unique feature of the code is its <strong>emphasis on simplicity and flexibility</strong> with the goal of facilitating methodological development and interdisciplinary collaboration. In about 7k lines of pure Julia code we support a <a href="features/#package-features">sizeable set of features</a>. Our performance is of the same order of magnitude as much larger production codes such as <a href="https://www.abinit.org/">Abinit</a>, <a href="http://quantum-espresso.org/">Quantum Espresso</a> and <a href="https://www.vasp.at/">VASP</a>. DFTK's source code is <a href="https://dftk.org">publicly available on github</a>.</p><p>If you are new to density-functional theory or plane-wave methods, see our notes on <a href="guide/periodic_problems/#periodic-problems">Periodic problems</a> and our collection of <a href="guide/introductory_resources/#introductory-resources">Introductory resources</a>.</p><p>Found a bug, missing a feature? Look for an open issue or <a href="https://github.com/JuliaMolSim/DFTK.jl/issues">create a new one</a>. Want to contribute? See our <a href="https://github.com/JuliaMolSim/DFTK.jl#contributing">contributing notes</a>.</p><h1 id="getting-started"><a class="docs-heading-anchor" href="#getting-started">Getting started</a><a id="getting-started-1"></a><a class="docs-heading-anchor-permalink" href="#getting-started" title="Permalink"></a></h1><p>First, new users should take a look at the <a href="guide/installation/#Installation">Installation</a> and <a href="guide/tutorial/#Tutorial">Tutorial</a> sections. Then, make your way through the various examples. An ideal starting point are the <a href="examples/metallic_systems/#metallic-systems">Examples on basic DFT calculations</a>.</p><div class="admonition is-info"><header class="admonition-header">Convergence parameters in the documentation</header><div class="admonition-body"><p>In the documentation we use very rough convergence parameters to be able to automatically generate this documentation very quickly. Therefore results are far from converged. Tighter thresholds and larger grids should be used for more realistic results.</p></div></div><p>If you have an idea for an addition to the docs or see something wrong, please open an <a href="https://github.com/JuliaMolSim/DFTK.jl/issues">issue</a> or <a href="https://github.com/JuliaMolSim/DFTK.jl/pulls">pull request</a>!</p></article><nav class="docs-footer"><a class="docs-footer-nextpage" href="features/">DFTK features »</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> version 0.27.23 on <span class="colophon-date" title="Tuesday 11 October 2022 05:51">Tuesday 11 October 2022</span>. Using Julia version 1.8.2.</p></section><footer class="modal-card-foot"></footer></div></div></div></body></html>