DFTK school 2022: Numerical methods for density-functional theory simulations

Jul 7, 2022

DFTK school

 29 to 31 Aug 2022 

 

The DFTK school 2022 will take place from 29 to 31 Aug 2022 at Sorbonne Université, Paris and invites researchers interested in the numerical and mathematical background of electronic-structure simulations as well as methodological developments in density-functional theory (DFT). We currently plan this as an on-site event.

The school will discuss the methodology underpinning modern DFT approaches and we have reserved ample time for hands-on sessions to conduct numerical experiments and simulation exercises. For the latter we will introduce participants to the Julia programming language as well as to DFTK, an accessible (less than 7000 lines) DFT code equipped with state-of-the-art performance to treat systems with 1000 electrons.

With this school we want to further straddle the divide between simulation practice and fundamental research in electronic-structure methods and we look forward to an interdisciplinary audience. Amongst others we encourage participation from

  • condensed matter physicists interested in modern software development methodologies and the mathematical background of DFT,

  • mathematical physicists, applied mathematicians and computer scientists interested in the numerical aspects of electronic-structure simulations, and

  • quantum chemists interested in discovering solid-state physics

Due to the heterogeneity of backgrounds, prerequisites for this school are minimal. The school will cover aspects of electronic structure, numerical methods, implementation in Julia, DFTK and applications to condensed matter physics; participants are only expected to have a basic knowledge of programming and numerical methods. On the first day we will have a poster session, allowing participants to introduce each other to their research.

Registration

To ensure a familiar atmosphere and to encourage interactions the school will be limited to 30 participants. If you would like to participate, please register here by 30th April 2022. Admission decisions will be made in May on the basis of scientific suitability. The school is free of charge and we have limited funding to support local expenses, primarily intended for undergraduates and PhD students. If you need funding please indicate so in the registration form. Note, that we will not be able to fund your travel (e.g. train or plane tickets).

Update: Registration is now closed.

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Organisers

 

Confirmed speakers

 Agenda

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

 

The DFTK school 2022 will take place on the campus Pierre et Marie Curie (Jussieu) of SORBONNE UNIVERSITE

The school takes place at the Jussieu campus of Sorbonne Université, located in the 5th arrondissement of Paris, right next to the Jardin des plantes, the Paris botanical garden.

Sponsors