Introductory resources on density-functional theory and DFTK

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 Publications.

• DFTK school 2022: Numerical methods for density-functional theory simulations: From 29 to 31 August 2022 we will organise a summer school centred around the DFTK code and modern approaches to density-functional theory at Sorbonne Université, Paris. More details and registration.

• 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. Slides.

• 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.

• 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 (arbitrary floating-point types, automatic differentiation, linear algebra and optimisation toolkits). Youtube recording.

• Introduction to plane-wave DFT and DFTK 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 on binder.

• 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.

• 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, ...