Preliminary progamme

The DFTK school will run from Mo 29th August until We 31st August with lectures in the morning and hands-on practical session in the afternoon. Both lectures and practical sessions will take place at the Jussieu campus of Sorbonne Université.

More details will follow closer to the event. The preliminary schedule is as follows.

Mo 29 August

Morning lectures: Introduction and physical background (Fabien Bruneval, Emmanuel Fromager)

  • Formulation of quantum mechanics

  • Density-functional theory (DFT)

  • Solid-state systems and periodic problems

  • Bloch waves, Brillouin zones etc.

Lunch

Poster session

Afternoon practical: Numerical modelling of simple periodic problems

  • Introduction to Julia programming

  • Numerical modelling and analysis of simple models

  • E.g. Kronig-Penney model, band structure plots

Tu 30 August

Morning lectures: Numerical techniques for DFT (Eric Cancès, Michael Herbst)

  • Plane-wave discretisations and smearing

  • Self-consistent field (SCF) methods

  • Direct minimisation (DM) approaches

  • Convergence analysis of SCF and DM

Lunch

Afternoon practicals: Study of DFT algorithms

  • Introduction to the Density-Functional ToolKit (DFTK)

  • Comparison of DFT algorithms for standard simulation settings
    (metals, inhomogeneous materials, etc.)

  • Convergence studies and convergence analysis of DFT algorithms

We 31 August

Morning lectures: Advanced topics (Geneviève Dusson, Antoine Levitt, Marc Torrent)

  • Linear response, properties and phonons

  • High-performance DFT simulations

  • Error estimation and error control in first-principle simulations

  • Automatic differentiation

Lunch

Afternoon practicals: Hands-on study of advanced topics

  • Participants will be split into smaller groups

  • Each group works on a small project centred around one advanced aspect considered in the morning lectures