Electronic Structure Reading Group: Moreau-Yosida regularisation meets DFTK: How to do Kohn-Sham forward and inverse

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Event details

Date 24.02.2025
Hour 16:0017:30
Speaker Michael Herbst
Location
Category Conferences - Seminars
Event Language English

In this hands-on presentation I will present the density-functional toolkit (DFTK, https://dftk.org/) an accessible toolbox for numerical simulations based on Kohn-Sham density functional theory. I will give an overview of its general capabilities (1D models, parallelisation, integration with materials modelling environments) and present on our recent addition, an inverse KS scheme based on the Moreau-Yosida-regularised formulation of DFT.

Herbst, M.F., Bakkestuen, V.H. and Laestadius, A., 2024. Kohn-Sham inversion with mathematical guarantees. arXiv preprint arXiv:2409.04372https://arxiv.org/abs/2409.04372

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The electronic structure reading group brings together researchers and students interested in mathematical aspects of electronic structure problems and adjacent topics, including:

  • Density Functional Theory
  • Many-body Schrödinger equation for electrons
  • Born-Oppenheimer Molecular Dynamics
  • Numerical analysis and error control
For updates, join the matrix chat room at #electronic-structure:epfl.ch (requires a GASPAR account).

Website: https://matmat.org/readinggroup/

Practical information

  • General public
  • Free

Contact

  • Michael Herbst (EPFL), Niklas Schmitz (EPFL)

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