Introductory resources

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, 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.

Workshop material and tutorials

• 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:
  • Introduction to DFT
  • Introduction to periodic problems
  • Analysis of plane-wave DFT
  • Analysis of SCF convergence
  • Exercises

• 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.

• 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.

Textbooks

• 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, ...

Recordings

• 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

• 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.

• 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