DFTK: An introduction to a multi-disciplinary electronic structure code

This website hosts static renderings of the Pluto notebooks used for the presentation DFTK: An introduction to a multi-disciplinary electronic structure code given at the MolSSI workshop on Julia for Computational Molecular and Materials Science on 21st October 2024. See its associated github repository for the raw Pluto notebooks.

Content

• Introductory presentation
• Hello world of plane-wave DFT
• Custom SCF algorithms
• JuliaMolSim integration
• Gross-Pitaevskii equation
• Computing sensitivities
• Dielectric eigenpairs

Links and further resources

• 5 years DFTK talk at JuliaCon 2024
• DFTK documentation, in particular interesting are:
  • Introductory resources
  • AtomsBase integration
  • AtomsCalculator integration
  • ASE integration
• DFTK school from 2022