Introductory resources

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.

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. 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:

  • 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

• 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 Material starts to become a little outdated. Youtube recording.