This page collects a bunch of articles, lecture notes, textbooks and recordings related to density-functional theory (DFT) and DFTK. Most introductory aspects of the code and the theory behind it are also covered in the "Getting started" section of the documentation, e.g. [Periodic problems and plane-wave discretisations](@ref periodic-problems), Introduction to density-functional theory or Self-consistent field methods.
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 Publications.
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DFTK school 2022: Numerical methods for density-functional theory simulations: Summer school centred around the DFTK code and modern approaches to density-functional theory. See the programme and lecture notes, in particular:
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DFT in a nutshell 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.
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Workshop on mathematics and numerics of DFT: Two-day workshop at MIT centred around DFTK by M. F. Herbst, in particular the summary of DFT theory.
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Density Functional Theory 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:
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Electronic Structure: Basic theory and practical methods 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.
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DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science (2022): Discussion-style review articles providing insightful viewpoints of many researchers in the field (physics, chemistry, maths, applications).
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A Mathematical Introduction to Electronic Structure Theory by L. Lin and J. Lu (SIAM, 2019): Monograph attacking DFT from a mathematical angle. Covers topics such as DFT, pseudos, SCF, response, ...
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DFTK.jl: 5 years of a multidisciplinary electronic-structure code by M. F. Herbst: 30-min talk at JuliaCon 2024 providing the state of DFTK 5 years after the project was started. Slides, Pluto notebook
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Julia for Materials Modelling by M. F. Herbst: One-hour talk providing an overview of materials modelling tools for Julia. Key features of DFTK are highlighted as part of the talk. Pluto notebooks
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DFTK: A Julian approach for simulating electrons in solids by M. F. Herbst: Pre-recorded talk for JuliaCon 2020. Assumes no knowledge about DFT and gives the broad picture of DFTK. Starts to become a little outdated. Slides.
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Juliacon 2021 DFT workshop by M. F. Herbst: Three-hour workshop session at the 2021 Juliacon providing a mathematical look on DFT, SCF solution algorithms as well as the integration of DFTK into the Julia package ecosystem. Material starts to become a little outdated. Workshop material